admin/gitlab-ci/gromacs.matrix.gitlab-ci.yml

   1 # Build, test, and install variously configured GROMACS installations.
   2 #
   3 # This file contains job templates. Actual job configurations are inside gromacs.matrix/ directory.
   4
   5 .gromacs:base:configure:
   6   extends:
   7     - .variables:default
   8   stage: configure-build
   9   cache: {}
  10   variables:
  11     KUBERNETES_CPU_LIMIT: 1
  12     KUBERNETES_CPU_REQUEST: 1
  13     KUBERNETES_MEMORY_REQUEST: 2Gi
  14     CMAKE_COMPILER_SCRIPT: ""
  15     CMAKE_EXTRA_OPTIONS: ""
  16     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
  17     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  18     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  19     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  20     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  21   script:
  22     - bash -x admin/ci-scripts/gromacs-base-configure.sh
  23   artifacts:
  24     when: always
  25     paths:
  26       - $BUILD_DIR
  27
  28 .gromacs:base:release:configure:
  29   extends:
  30     - .variables:default
  31   stage: release-configure
  32   cache: {}
  33   variables:
  34     KUBERNETES_CPU_LIMIT: 1
  35     KUBERNETES_CPU_REQUEST: 1
  36     KUBERNETES_MEMORY_REQUEST: 2Gi
  37     CMAKE_COMPILER_SCRIPT: ""
  38     CMAKE_EXTRA_OPTIONS: ""
  39     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
  40     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  41     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  42     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
  43     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  44     CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
  45     RELEASE_BUILD_DIR: release-builds
  46     RELEASE_SOURCE: release-source-from-tarball
  47     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
  48   script:
  49     - CMAKE=${CMAKE:-$(which cmake)}
  50     - VERSION=`sed -n -e '/GMX_VERSION_STRING\b/ s/.*"\(.*\)")/\1/p' VersionInfo-partial.cmake.cmakein`
  51     - if [[ $GROMACS_RELEASE != "true" ]] ; then
  52       VERSION=$VERSION-dev ;
  53       fi
  54     - SOURCENAME=gromacs-$VERSION
  55     - SOURCETARBALL=$SOURCENAME.tar.gz
  56     - REGTESTNAME=regressiontests-$VERSION
  57     - REGTESTTARBALL=$REGTESTNAME.tar.gz
  58     - echo "$SOURCETARBALL"
  59     - echo "$REGTESTTARBALL"
  60     - RELEASE_TARBALLS=release-tarballs
  61     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
  62     - mv $SOURCETARBALL $RELEASE_TARBALLS
  63     - mv $REGTESTTARBALL $RELEASE_TARBALLS
  64     - cd $RELEASE_TARBALLS
  65     # We rename the source and regressiontest directories
  66     # to have names for them that don't change for different versions.
  67     - tar -xf $SOURCETARBALL
  68     - mv $SOURCENAME ../$RELEASE_SOURCE
  69     - tar -xf $REGTESTTARBALL
  70     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
  71     - rm $SOURCETARBALL $REGTESTTARBALL
  72     - cd ..
  73     - echo $CMAKE_COMPILER_SCRIPT
  74     - echo $CMAKE_EXTRA_OPTIONS
  75     - echo $CMAKE_SIMD_OPTIONS
  76     - echo $CMAKE_GPU_OPTIONS
  77     - echo $CMAKE_MPI_OPTIONS
  78     - echo $CMAKE_PRECISION_OPTIONS
  79     - echo $CMAKE_BUILD_TYPE_OPTIONS
  80     - echo $CMAKE_GMXAPI_OPTIONS
  81     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
  82       echo "Cleaning up build directory" ;
  83       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
  84       else
  85       echo "Preparing new build directory" ;
  86       mkdir $RELEASE_BUILD_DIR ;
  87       fi
  88     - cd $RELEASE_BUILD_DIR
  89     - which $CMAKE
  90     - $CMAKE --version
  91     - $CMAKE ../$RELEASE_SOURCE/
  92       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
  93       $CMAKE_COMPILER_SCRIPT
  94       $CMAKE_EXTRA_OPTIONS
  95       $CMAKE_SIMD_OPTIONS
  96       $CMAKE_MPI_OPTIONS
  97       $CMAKE_PRECISION_OPTIONS
  98       $CMAKE_BUILD_TYPE_OPTIONS
  99       $CMAKE_GPU_OPTIONS
 100       $CMAKE_GMXAPI_OPTIONS
 101       $CMAKE_REGRESSIONTEST_OPTIONS
 102       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR
 103       2>&1 | tee cmakeLog.log
 104     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 105     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 106     - cd ..
 107   artifacts:
 108     when: always
 109     paths:
 110       - $RELEASE_BUILD_DIR
 111       - $RELEASE_REGRESSIONTESTS
 112       - $RELEASE_SOURCE
 113
 114 .gromacs:base:build:
 115   stage: build
 116   script:
 117     - bash -x admin/ci-scripts/gromacs-base-build.sh
 118   artifacts:
 119     when: always
 120     paths:
 121       - $BUILD_DIR
 122       - $INSTALL_DIR/
 123
 124 .gromacs:static-analyzer-build:
 125   stage: build
 126   script:
 127     - CMAKE=${CMAKE:-$(which cmake)}
 128     - cd $BUILD_DIR
 129     - which $CMAKE
 130     - $CMAKE --version
 131     - scan-build -o scan_html $CMAKE --build . -- -j8 2>&1 | tee buildLogFile.log
 132     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
 133       | grep -v "CMake" | tee buildErrors.log || true
 134     - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
 135     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 136     - cd ..
 137   artifacts:
 138     when: always
 139     paths:
 140       - $BUILD_DIR/scan_html
 141
 142 .gromacs:base:test:
 143   extends:
 144     - .variables:default
 145   stage: test
 146   cache: {}
 147   retry:
 148     max: 1
 149   variables:
 150     CTEST_RUN_MODE: "ExperimentalTest"
 151   script:
 152     - bash -x admin/ci-scripts/gromacs-base-test.sh
 153   artifacts:
 154     reports:
 155       junit: $BUILD_DIR/JUnitTestResults.xml
 156     paths:
 157       - $BUILD_DIR/Testing
 158       - $BUILD_DIR/tests
 159     when: always
 160     expire_in: 1 week
 161
 162 .gromacs:base:regressiontest:
 163   extends:
 164     - .variables:default
 165   variables:
 166     KUBERNETES_CPU_LIMIT: 4
 167     KUBERNETES_CPU_REQUEST: 4
 168     KUBERNETES_MEMORY_REQUEST: 4Gi
 169     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 170     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 171     REGRESSIONTEST_PME_RANK_NUMBER: 1
 172     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 173     REGRESSIONTEST_DOUBLE: ""
 174     REGRESSIONTEST_PARALLEL: "-nt"
 175   stage: test
 176   cache: {}
 177   retry:
 178     max: 1
 179   script:
 180     - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
 181     - export ASAN_OPTIONS="check_initialization_order=1:detect_invalid_pointer_pairs=1:strict_init_order=true:strict_string_checks=true:detect_stack_use_after_return=true"
 182     # Needed to run MPI enabled code in the docker images, until we set up different users
 183     - export OMPI_ALLOW_RUN_AS_ROOT=1
 184     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 185     - tar xzf gmx-regressiontests.tar.gz
 186     - source $INSTALL_DIR/bin/GMXRC
 187     - cd regressiontests
 188     - perl gmxtest.pl $REGRESSIONTEST_PARALLEL $REGRESSIONTEST_TOTAL_RANK_NUMBER -ntomp $REGRESSIONTEST_OMP_RANK_NUMBER -npme $REGRESSIONTEST_PME_RANK_NUMBER $REGRESSIONTEST_DOUBLE $REGRESSIONTEST_MPI_RUN_COMMAND -xml all
 189   artifacts:
 190     paths:
 191       - regressiontests/gmxtest.xml
 192     when: always
 193     expire_in: 1 week
 194
 195 include:
 196   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8-cuda-11.0-release.gitlab-ci.yml'
 197   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8.gitlab-ci.yml'
 198   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-13-mpi.gitlab-ci.yml'
 199   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-13-release.gitlab-ci.yml'
 200   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-12-cuda-11.4.1.gitlab-ci.yml'
 201   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-ASAN.gitlab-ci.yml'
 202   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-static-analyzer.gitlab-ci.yml'
 203   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-TSAN.gitlab-ci.yml'
 204   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-UBSAN.gitlab-ci.yml'
 205   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11.gitlab-ci.yml'
 206   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-coverage.gitlab-ci.yml'
 207   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-11.0.gitlab-ci.yml'
 208   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-11.0-mpi.gitlab-ci.yml'
 209   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-cuda-11.4.1.gitlab-ci.yml'
 210   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-cuda-11.4.1-release.gitlab-ci.yml'
 211   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-release.gitlab-ci.yml'
 212   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.hipsycl-dev.gitlab-ci.yml'
 213   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-opencl.gitlab-ci.yml'
 214   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-opencl-release.gitlab-ci.yml'
 215   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-sycl.gitlab-ci.yml'
 216   - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-sycl-nightly.gitlab-ci.yml'
 217