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

   1 # Build, test, and install variously configured GROMACS installations.
   2
   3 # Initial build that always needs to pass before follow-up stages run
   4 simple-build:
   5   extends:
   6     - .variables:default
   7     - .use-ccache
   8     - .use-clang:base
   9     - .rules:basic-push
  10   stage: pre-build
  11   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
  12   variables:
  13     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
  14     KUBERNETES_CPU_LIMIT: 8
  15     KUBERNETES_CPU_REQUEST: 4
  16     KUBERNETES_MEMORY_REQUEST: 8Gi
  17     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
  18     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  19     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  20     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  21     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  22     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
  23     COMPILER_MAJOR_VERSION: 9
  24     BUILD_DIR: simple-build
  25   script:
  26     - CMAKE=${CMAKE:-$(which cmake)}
  27     - echo $CMAKE_COMPILER_SCRIPT
  28     - echo $CMAKE_EXTRA_OPTIONS
  29     - echo $CMAKE_SIMD_OPTIONS
  30     - echo $CMAKE_GPU_OPTIONS
  31     - echo $CMAKE_MPI_OPTIONS
  32     - echo $CMAKE_PRECISION_OPTIONS
  33     - echo $CMAKE_BUILD_TYPE_OPTIONS
  34     - echo $CMAKE_GMXAPI_OPTIONS
  35     - if [[ -d $BUILD_DIR ]] ; then
  36       echo "Cleaning up build directory" ;
  37       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
  38       else
  39       echo "Preparing new build directory" ;
  40       mkdir $BUILD_DIR ;
  41       fi
  42     - cd $BUILD_DIR
  43     - $CMAKE ..
  44       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
  45       $CMAKE_COMPILER_SCRIPT
  46       $CMAKE_EXTRA_OPTIONS
  47       $CMAKE_SIMD_OPTIONS
  48       $CMAKE_MPI_OPTIONS
  49       $CMAKE_PRECISION_OPTIONS
  50       $CMAKE_BUILD_TYPE_OPTIONS
  51       $CMAKE_GPU_OPTIONS
  52       $CMAKE_GMXAPI_OPTIONS
  53       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
  54       2>&1 | tee cmakeLog.log
  55     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
  56     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
  57     - $CMAKE --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
  58     - $CMAKE --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
  59     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
  60       | grep -v "CMake" | tee buildErrors.log || true
  61     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
  62     - $CMAKE --build . --target install 2>&1 | tee installBuildLogFile.log
  63     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
  64     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
  65     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
  66       ctestLog.log | tee ctestErrors.log
  67     - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
  68     - if [ -s ctestErrors.log ] ; then
  69       echo "Error during running ctest";
  70       exit 1;
  71       fi
  72     - cd ..
  73   artifacts:
  74     reports:
  75       junit: $BUILD_DIR/JUnitTestResults.xml
  76     paths:
  77       - $BUILD_DIR/*log
  78     when: always
  79     expire_in: 1 week
  80
  81 # Jobs running in first pre-build stage
  82
  83 .gromacs:base:configure:
  84   extends:
  85     - .variables:default
  86   stage: configure-build
  87   cache: {}
  88   variables:
  89     KUBERNETES_CPU_LIMIT: 1
  90     KUBERNETES_CPU_REQUEST: 1
  91     KUBERNETES_MEMORY_REQUEST: 2Gi
  92     CMAKE_COMPILER_SCRIPT: ""
  93     CMAKE_EXTRA_OPTIONS: ""
  94     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
  95     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  96     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  97     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  98     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  99   script:
 100     - CMAKE=${CMAKE:-$(which cmake)}
 101     - echo $CMAKE_COMPILER_SCRIPT
 102     - echo $CMAKE_EXTRA_OPTIONS
 103     - echo $CMAKE_SIMD_OPTIONS
 104     - echo $CMAKE_GPU_OPTIONS
 105     - echo $CMAKE_MPI_OPTIONS
 106     - echo $CMAKE_PRECISION_OPTIONS
 107     - echo $CMAKE_BUILD_TYPE_OPTIONS
 108     - echo $CMAKE_GMXAPI_OPTIONS
 109     - if [[ -d $BUILD_DIR ]] ; then
 110       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
 111       else
 112       echo "Preparing new build directory" ;
 113       mkdir $BUILD_DIR ;
 114       fi
 115     - cd $BUILD_DIR
 116     - $CMAKE ..
 117       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 118       $CMAKE_COMPILER_SCRIPT
 119       $CMAKE_EXTRA_OPTIONS
 120       $CMAKE_SIMD_OPTIONS
 121       $CMAKE_MPI_OPTIONS
 122       $CMAKE_PRECISION_OPTIONS
 123       $CMAKE_BUILD_TYPE_OPTIONS
 124       $CMAKE_GPU_OPTIONS
 125       $CMAKE_GMXAPI_OPTIONS
 126       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 127       2>&1 | tee cmakeLog.log
 128     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 129     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 130     - cd ..
 131   artifacts:
 132     when: always
 133     paths:
 134       - $BUILD_DIR
 135
 136 .gromacs:base:release:configure:
 137   extends:
 138     - .variables:default
 139   stage: release-configure
 140   cache: {}
 141   variables:
 142     KUBERNETES_CPU_LIMIT: 1
 143     KUBERNETES_CPU_REQUEST: 1
 144     KUBERNETES_MEMORY_REQUEST: 2Gi
 145     CMAKE_COMPILER_SCRIPT: ""
 146     CMAKE_EXTRA_OPTIONS: ""
 147     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
 148     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 149     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 150     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 151     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 152     CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
 153     RELEASE_BUILD_DIR: release-builds
 154     RELEASE_SOURCE: release-source-from-tarball
 155     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
 156   script:
 157     - CMAKE=${CMAKE:-$(which cmake)}
 158     - VERSION=`cat version.json |
 159       python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
 160     - if [[ $GROMACS_RELEASE != "true" ]] ; then
 161       VERSION=$VERSION-dev ;
 162       fi
 163     - SOURCENAME=gromacs-$VERSION
 164     - SOURCETARBALL=$SOURCENAME.tar.gz
 165     - REGTESTNAME=regressiontests-$VERSION
 166     - REGTESTTARBALL=$REGTESTNAME.tar.gz
 167     - echo "$SOURCETARBALL"
 168     - echo "$REGTESTTARBALL"
 169     - RELEASE_TARBALLS=release-tarballs
 170     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
 171     - mv $SOURCETARBALL $RELEASE_TARBALLS
 172     - mv $REGTESTTARBALL $RELEASE_TARBALLS
 173     - cd $RELEASE_TARBALLS
 174     # We rename the source and regressiontest directories
 175     # to have names for them that don't change for different versions.
 176     - tar -xf $SOURCETARBALL
 177     - mv $SOURCENAME ../$RELEASE_SOURCE
 178     - tar -xf $REGTESTTARBALL
 179     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
 180     - rm $SOURCETARBALL $REGTESTTARBALL
 181     - cd ..
 182     - echo $CMAKE_COMPILER_SCRIPT
 183     - echo $CMAKE_EXTRA_OPTIONS
 184     - echo $CMAKE_SIMD_OPTIONS
 185     - echo $CMAKE_GPU_OPTIONS
 186     - echo $CMAKE_MPI_OPTIONS
 187     - echo $CMAKE_PRECISION_OPTIONS
 188     - echo $CMAKE_BUILD_TYPE_OPTIONS
 189     - echo $CMAKE_GMXAPI_OPTIONS
 190     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
 191       echo "Cleaning up build directory" ;
 192       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
 193       else
 194       echo "Preparing new build directory" ;
 195       mkdir $RELEASE_BUILD_DIR ;
 196       fi
 197     - cd $RELEASE_BUILD_DIR
 198     - cmake ../$RELEASE_SOURCE/
 199       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 200       $CMAKE_COMPILER_SCRIPT
 201       $CMAKE_EXTRA_OPTIONS
 202       $CMAKE_SIMD_OPTIONS
 203       $CMAKE_MPI_OPTIONS
 204       $CMAKE_PRECISION_OPTIONS
 205       $CMAKE_BUILD_TYPE_OPTIONS
 206       $CMAKE_GPU_OPTIONS
 207       $CMAKE_GMXAPI_OPTIONS
 208       $CMAKE_REGRESSIONTEST_OPTIONS
 209       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR
 210       2>&1 | tee cmakeLog.log
 211     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 212     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 213     - cd ..
 214   artifacts:
 215     when: always
 216     paths:
 217       - $RELEASE_BUILD_DIR
 218       - $RELEASE_REGRESSIONTESTS
 219       - $RELEASE_SOURCE
 220
 221 # Templates for configuration stage
 222
 223 gromacs:gcc-10:configure:
 224   extends:
 225     - .gromacs:base:configure
 226     - .use-gcc:base
 227     - .use-opencl
 228     - .rules:merge-and-post-merge-acceptance
 229   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
 230   variables:
 231     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 232     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
 233     CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON -DGMX_INSTALL_LEGACY_API=ON"
 234     COMPILER_MAJOR_VERSION: 10
 235
 236 gromacs:clang-8-cuda-10.0:configure:
 237   extends:
 238     - .gromacs:base:configure
 239     - .use-clang:base
 240     - .use-cuda
 241     - .rules:merge-and-post-merge-acceptance
 242   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 243   variables:
 244     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 245     CMAKE_SIMD_OPTIONS: "-DGMX_USE_SIMD_KERNELS=off"
 246     CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_CUDA=ON"
 247     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithDebInfo"
 248     COMPILER_MAJOR_VERSION: 8
 249
 250 gromacs:gcc-7-cuda-10.2:configure:
 251   extends:
 252     - .gromacs:base:configure
 253     - .use-gcc:base
 254     - .use-cuda
 255     - .rules:merge-and-post-merge-acceptance
 256   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
 257   variables:
 258     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 259     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 260     COMPILER_MAJOR_VERSION: 7
 261
 262 gromacs:gcc-8-cuda-11.0:configureMPI:
 263   extends:
 264     - .gromacs:base:configure
 265     - .use-gcc:base
 266     - .use-cuda
 267     - .use-mpi
 268     - .rules:merge-and-post-merge-acceptance
 269   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 270   variables:
 271     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 272     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 273     COMPILER_MAJOR_VERSION: 8
 274
 275 gromacs:clang-TSAN:configure:
 276   extends:
 277     - .gromacs:base:configure
 278     - .use-clang:base
 279     - .rules:merge-and-post-merge-acceptance
 280   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 281   variables:
 282     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 283     COMPILER_MAJOR_VERSION: 8
 284     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
 285
 286 gromacs:icc-2021.1:configure:
 287   extends:
 288    - .gromacs:base:configure
 289    - .use-icc-oneapi:base
 290    - .rules:merge-and-post-merge-acceptance
 291   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 292   variables:
 293     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 294     COMPILER_MAJOR_VERSION: 2021
 295
 296 gromacs:clang-8:configure:
 297   extends:
 298     - .gromacs:base:configure
 299     - .use-clang:base
 300     - .rules:merge-requests
 301   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 302   variables:
 303     COMPILER_MAJOR_VERSION: 8
 304
 305 gromacs:clang-9-mpi:configure:
 306   extends:
 307    - .gromacs:base:configure
 308    - .use-clang:base
 309    - .use-mpi
 310    - .rules:merge-requests
 311   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 312   variables:
 313     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 314     COMPILER_MAJOR_VERSION: 9
 315     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 316
 317 gromacs:clang-static-analyzer:configure:
 318   extends:
 319     - .gromacs:base:configure
 320     - .use-clang:base
 321     - .rules:merge-requests
 322   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 323   variables:
 324     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 325     CMAKE_COMPILER_SCRIPT: "-DCMAKE_CXX_COMPILER=/usr/local/libexec/c++-analyzer -DCMAKE_C_COMPILER=gcc"
 326     CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_ANALYZER=ON -DGMX_OPENMP=OFF -DGMX_USE_RDTSCP=OFF -DGMX_FFT_LIBRARY=fftpack -DGMX_DEVELOPER_BUILD=ON"
 327     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
 328
 329 gromacs:clang-ASAN:configure:
 330   extends:
 331     - .gromacs:base:configure
 332     - .use-clang:base
 333     - .rules:merge-requests
 334   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 335   variables:
 336     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 337     COMPILER_MAJOR_VERSION: 8
 338     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=ASAN"
 339
 340 gromacs:oneapi-2021.1.1-opencl:configure:
 341   extends:
 342    - .gromacs:base:configure
 343    - .use-oneapi:base
 344    - .use-opencl
 345    - .rules:merge-requests
 346   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 347   variables:
 348     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 349     COMPILER_MAJOR_VERSION: 2021
 350
 351 gromacs:oneapi-2021.1.1-sycl:configure:
 352   extends:
 353    - .gromacs:base:configure
 354    - .use-oneapi:base
 355    - .use-sycl
 356    - .rules:merge-and-post-merge-acceptance
 357   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 358   variables:
 359     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 360     COMPILER_MAJOR_VERSION: 2021
 361
 362 gromacs:clang-UBSAN:configure:
 363   extends:
 364     - .gromacs:base:configure
 365     - .use-clang:base
 366     - .rules:merge-and-post-merge-acceptance
 367   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 368   variables:
 369     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 370     COMPILER_MAJOR_VERSION: 8
 371     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
 372
 373 gromacs:gcc-8-cuda-11.0:release:configure:
 374   extends:
 375     - .gromacs:base:release:configure
 376     - .use-gcc:base
 377     - .use-mpi
 378     - .use-cuda
 379     - .rules:nightly-only-for-release
 380   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 381   variables:
 382     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 383     COMPILER_MAJOR_VERSION: 8
 384     RELEASE_BUILD_DIR: release-builds-gcc
 385     CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
 386     CMAKE_REGRESSIONTEST_OPTIONS: ""
 387   dependencies:
 388     - archive:package
 389     - regressiontests:package
 390     - prepare-release-version
 391
 392 gromacs:gcc-9:release:configure:
 393   extends:
 394     - .gromacs:base:release:configure
 395     - .use-gcc:base
 396     - .use-opencl
 397     - .rules:nightly-only-for-release
 398   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
 399   variables:
 400     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 401     COMPILER_MAJOR_VERSION: 9
 402     RELEASE_BUILD_DIR: release-builds-gcc
 403     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 404   dependencies:
 405     - archive:package
 406     - regressiontests:package
 407     - prepare-release-version
 408
 409 gromacs:clang-9:release:configure:
 410   extends:
 411     - .gromacs:base:release:configure
 412     - .use-clang:base
 413     - .use-mpi
 414     - .rules:nightly-only-for-release
 415   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 416   variables:
 417     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 418     COMPILER_MAJOR_VERSION: 9
 419     RELEASE_BUILD_DIR: release-builds-clang
 420     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
 421     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 422   dependencies:
 423     - archive:package
 424     - regressiontests:package
 425     - prepare-release-version
 426
 427 gromacs:clang-8-cuda-10.1:release:configure:
 428   extends:
 429     - .gromacs:base:release:configure
 430     - .use-clang:base
 431     - .use-cuda
 432     - .rules:nightly-only-for-release
 433   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
 434   variables:
 435     COMPILER_MAJOR_VERSION: 8
 436     RELEASE_BUILD_DIR: release-builds-clang
 437     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 438
 439 gromacs:oneapi-2021.1.1-opencl:release:configure:
 440   extends:
 441    - .gromacs:base:release:configure
 442    - .use-oneapi:base
 443    - .use-opencl
 444    - .rules:nightly-only-for-release
 445   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 446   variables:
 447     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 448     COMPILER_MAJOR_VERSION: 2021
 449     RELEASE_BUILD_DIR: release-builds-oneapi
 450
 451 # Jobs running during build stage
 452
 453 .gromacs:base:build:
 454   stage: build
 455   script:
 456     - CMAKE=${CMAKE:-$(which cmake)}
 457     - cd $BUILD_DIR
 458     - $CMAKE --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
 459     - $CMAKE --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
 460     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 461       | grep -v "CMake" | tee buildErrors.log || true
 462     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 463     - $CMAKE --build . --target install 2>&1 | tee installBuildLogFile.log
 464     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 465     - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
 466     - cd ..
 467   artifacts:
 468     when: always
 469     paths:
 470       - $BUILD_DIR
 471       - $INSTALL_DIR/
 472
 473 .gromacs:static-analyzer-build:
 474   stage: build
 475   script:
 476     - CMAKE=${CMAKE:-$(which cmake)}
 477     - cd $BUILD_DIR
 478     - scan-build -o scan_html $CMAKE --build . -- -j8 2>&1 | tee buildLogFile.log
 479     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
 480       | grep -v "CMake" | tee buildErrors.log || true
 481     - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
 482     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 483     - cd ..
 484   artifacts:
 485     when: always
 486     paths:
 487       - $BUILD_DIR/scan_html
 488
 489 gromacs:gcc-10:build:
 490   extends:
 491     - .variables:default
 492     - .gromacs:base:build
 493     - .before_script:default
 494     - .use-ccache
 495     - .rules:merge-and-post-merge-acceptance
 496   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
 497   variables:
 498     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 499   needs:
 500     - job: gromacs:gcc-10:configure
 501
 502 gromacs:clang-8-cuda-10.0:build:
 503   extends:
 504     - .variables:default
 505     - .gromacs:base:build
 506     - .use-clang:base
 507     - .use-ccache
 508     - .rules:merge-and-post-merge-acceptance
 509   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 510   variables:
 511     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 512   needs:
 513     - job: gromacs:clang-8-cuda-10.0:configure
 514
 515 gromacs:gcc-7-cuda-10.2:build:
 516   extends:
 517     - .variables:default
 518     - .gromacs:base:build
 519     - .before_script:default
 520     - .use-ccache
 521     - .rules:merge-and-post-merge-acceptance
 522   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
 523   variables:
 524     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 525   needs:
 526     - job: gromacs:gcc-7-cuda-10.2:configure
 527
 528 gromacs:gcc-8-cuda-11.0:buildMPI:
 529   extends:
 530     - .variables:default
 531     - .gromacs:base:build
 532     - .before_script:default
 533     - .use-ccache
 534     - .rules:merge-and-post-merge-acceptance
 535   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 536   variables:
 537     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 538   needs:
 539     - job: gromacs:gcc-8-cuda-11.0:configureMPI
 540
 541 gromacs:clang-TSAN:build:
 542   extends:
 543     - .variables:default
 544     - .gromacs:base:build
 545     - .use-clang:base
 546     - .use-ccache
 547     - .rules:merge-and-post-merge-acceptance
 548   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 549   variables:
 550     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 551   needs:
 552     - job: gromacs:clang-TSAN:configure
 553
 554 gromacs:icc-2021.1:build:
 555   extends:
 556     - .variables:default
 557     - .gromacs:base:build
 558     - .use-icc-oneapi:base
 559     - .rules:post-merge-acceptance
 560   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 561   variables:
 562     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 563   needs:
 564     - job: gromacs:icc-2021.1:configure
 565
 566 gromacs:clang-ASAN:build:
 567   extends:
 568     - .variables:default
 569     - .gromacs:base:build
 570     - .use-clang:base
 571     - .use-ccache
 572     - .rules:merge-requests
 573   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 574   variables:
 575     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 576   tags:
 577     - k8s-scilifelab
 578   needs:
 579     - job: gromacs:clang-ASAN:configure
 580
 581 gromacs:clang-UBSAN:build:
 582   extends:
 583     - .variables:default
 584     - .gromacs:base:build
 585     - .use-clang:base
 586     - .use-ccache
 587     - .rules:merge-and-post-merge-acceptance
 588   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 589   variables:
 590     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 591   tags:
 592     - k8s-scilifelab
 593   needs:
 594     - job: gromacs:clang-UBSAN:configure
 595
 596 gromacs:clang-static-analyzer:build:
 597   extends:
 598     - .variables:default
 599     - .gromacs:static-analyzer-build
 600     - .use-clang:base
 601     - .use-ccache
 602     - .rules:merge-requests
 603   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 604   variables:
 605     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 606   tags:
 607     - k8s-scilifelab
 608   needs:
 609     - job: gromacs:clang-static-analyzer:configure
 610
 611 gromacs:clang-8:build:
 612   extends:
 613     - .variables:default
 614     - .gromacs:base:build
 615     - .before_script:default
 616     - .use-ccache
 617     - .rules:merge-requests
 618   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 619   needs:
 620     - job: gromacs:clang-8:configure
 621
 622 gromacs:oneapi-2021.1.1-opencl:build:
 623   extends:
 624     - .variables:default
 625     - .gromacs:base:build
 626     - .use-ccache
 627     - .use-oneapi:base
 628     - .rules:merge-requests
 629   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 630   variables:
 631     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 632   needs:
 633     - job: gromacs:oneapi-2021.1.1-opencl:configure
 634
 635 gromacs:oneapi-2021.1.1-sycl:build:
 636   extends:
 637     - .variables:default
 638     - .gromacs:base:build
 639     - .use-ccache
 640     - .use-oneapi:base
 641     - .rules:merge-and-post-merge-acceptance
 642   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 643   variables:
 644     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 645   needs:
 646     - job: gromacs:oneapi-2021.1.1-sycl:configure
 647
 648 gromacs:clang-9-mpi:build:
 649   extends:
 650     - .variables:default
 651     - .gromacs:base:build
 652     - .before_script:default
 653     - .use-ccache
 654     - .rules:merge-requests
 655   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 656   variables:
 657     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 658   needs:
 659     - job: gromacs:clang-9-mpi:configure
 660
 661 gromacs:gcc-8-cuda-11.0:release:build:
 662   extends:
 663     - .variables:default
 664     - .gromacs:base:build
 665     - .before_script:default
 666     - .use-ccache
 667     - .rules:nightly-only-for-release
 668   stage: release-build
 669   variables:
 670     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 671     BUILD_DIR: release-builds-gcc
 672   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 673   needs:
 674     - job: gromacs:gcc-8-cuda-11.0:release:configure
 675
 676 gromacs:gcc-9:release:build:
 677   extends:
 678     - .variables:default
 679     - .gromacs:base:build
 680     - .before_script:default
 681     - .use-ccache
 682     - .rules:nightly-only-for-release
 683   stage: release-build
 684   variables:
 685     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 686     BUILD_DIR: release-builds-gcc
 687   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
 688   needs:
 689     - job: gromacs:gcc-9:release:configure
 690
 691 gromacs:clang-9:release:build:
 692   extends:
 693     - .variables:default
 694     - .gromacs:base:build
 695     - .before_script:default
 696     - .use-ccache
 697     - .rules:nightly-only-for-release
 698   stage: release-build
 699   variables:
 700     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 701     BUILD_DIR: release-builds-clang
 702   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 703   needs:
 704     - job: gromacs:clang-9:release:configure
 705
 706 gromacs:clang-8-cuda-10.1:release:build:
 707   extends:
 708     - .variables:default
 709     - .gromacs:base:build
 710     - .before_script:default
 711     - .use-ccache
 712     - .rules:nightly-only-for-release
 713   stage: release-build
 714   variables:
 715     BUILD_DIR: release-builds-clang
 716   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
 717   needs:
 718     - job: gromacs:clang-8-cuda-10.1:release:configure
 719
 720 gromacs:oneapi-2021.1.1-opencl:release:build:
 721   extends:
 722     - .variables:default
 723     - .gromacs:base:build
 724     - .use-oneapi:base
 725     - .use-opencl
 726     - .use-ccache
 727     - .rules:nightly-only-for-release
 728   stage: release-build
 729   variables:
 730     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 731     BUILD_DIR: release-builds-oneapi
 732     COMPILER_MAJOR_VERSION: 2021
 733   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 734   needs:
 735     - job: gromacs:oneapi-2021.1.1-opencl:release:configure
 736
 737 # Jobs running during test stage
 738
 739 .gromacs:base:test:
 740   extends:
 741     - .variables:default
 742   stage: test
 743   cache: {}
 744   retry:
 745     max: 1
 746   variables:
 747     CTEST_RUN_MODE: "ExperimentalTest"
 748   script:
 749     - CMAKE=${CMAKE:-$(which cmake)}
 750     - cd $BUILD_DIR
 751     - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
 752     # Needed to run MPI enabled code in the docker images, until we set up different users
 753     - export OMPI_ALLOW_RUN_AS_ROOT=1
 754     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 755     - 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"
 756     # If $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES is not set and we have GPUs, set it
 757     - if [ -z $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES ] && [ -n $KUBERNETES_EXTENDED_RESOURCE_NAME ] ; then
 758       if grep -q '/gpu$' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 759       echo "export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES=\"$KUBERNETES_EXTENDED_RESOURCE_LIMIT\"";
 760       export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES="$KUBERNETES_EXTENDED_RESOURCE_LIMIT";
 761       fi
 762       fi
 763     - if grep -qF 'nvidia.com/gpu' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 764       nvidia-smi || true;
 765       fi
 766     - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
 767     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 768       ctestLog.log | tee ctestErrors.log
 769     - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
 770     - if [ -s ctestErrors.log ] ; then
 771       echo "Error during running ctest";
 772       exit 1;
 773       fi
 774     - cd ..
 775   artifacts:
 776     reports:
 777       junit: $BUILD_DIR/JUnitTestResults.xml
 778     paths:
 779       - $BUILD_DIR/Testing
 780       - $BUILD_DIR/tests
 781     when: always
 782     expire_in: 1 week
 783
 784 .gromacs:base:regressiontest:
 785   extends:
 786     - .variables:default
 787   variables:
 788     KUBERNETES_CPU_LIMIT: 4
 789     KUBERNETES_CPU_REQUEST: 4
 790     KUBERNETES_MEMORY_REQUEST: 4Gi
 791     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 792     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 793     REGRESSIONTEST_PME_RANK_NUMBER: 1
 794     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 795     REGRESSIONTEST_DOUBLE: ""
 796     REGRESSIONTEST_PARALLEL: "-nt"
 797   stage: test
 798   cache: {}
 799   retry:
 800     max: 1
 801   script:
 802     - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
 803     - 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"
 804     # Needed to run MPI enabled code in the docker images, until we set up different users
 805     - export OMPI_ALLOW_RUN_AS_ROOT=1
 806     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 807     - tar xzf gmx-regressiontests.tar.gz
 808     - source $INSTALL_DIR/bin/GMXRC
 809     - cd regressiontests
 810     - 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
 811   artifacts:
 812     paths:
 813       - regressiontests/gmxtest.xml
 814     when: always
 815     expire_in: 1 week
 816
 817 gromacs:gcc-10:test:
 818   extends:
 819     - .gromacs:base:test
 820     - .rules:merge-requests
 821   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
 822   variables:
 823     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 824     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 825     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 826     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 827   tags:
 828     - k8s-scilifelab
 829   needs:
 830     - job: gromacs:gcc-10:build
 831
 832 gromacs:clang-8-cuda-10.0:test:
 833   extends:
 834     - .gromacs:base:test
 835     - .rules:post-merge-acceptance
 836   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 837   variables:
 838     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 839     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 840     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 841   tags:
 842     - k8s-scilifelab
 843   needs:
 844     - job: gromacs:clang-8-cuda-10.0:build
 845
 846 gromacs:gcc-7-cuda-10.2:test:
 847   extends:
 848     - .gromacs:base:test
 849     - .rules:merge-requests
 850   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
 851   variables:
 852     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 853     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 854     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 855   tags:
 856     - k8s-scilifelab
 857   needs:
 858     - job: gromacs:gcc-7-cuda-10.2:build
 859
 860 gromacs:gcc-8-cuda-10.2:test-gpucommupd:
 861   extends:
 862     - .gromacs:base:test
 863     - .rules:post-merge-acceptance
 864   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
 865   variables:
 866     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 867     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 868     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 869     GMX_GPU_DD_COMMS: 1
 870     GMX_GPU_PME_PP_COMMS: 1
 871     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 872   tags:
 873     - k8s-scilifelab
 874   needs:
 875     - job: gromacs:gcc-7-cuda-10.2:build
 876
 877 gromacs:clang-8:test:
 878   extends:
 879     - .gromacs:base:test
 880     - .rules:merge-requests
 881   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 882   needs:
 883     - job: gromacs:clang-8:build
 884
 885 gromacs:clang-TSAN:test:
 886   extends:
 887     - .gromacs:base:test
 888     - .rules:post-merge-acceptance
 889   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 890   variables:
 891     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 892   needs:
 893     - job: gromacs:clang-TSAN:build
 894
 895 gromacs:icc-2021.1:test:
 896   extends:
 897     - .gromacs:base:test
 898     - .use-icc-oneapi:base
 899     - .rules:post-merge-acceptance
 900   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 901   variables:
 902     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 903   needs:
 904     - job: gromacs:icc-2021.1:build
 905
 906 gromacs:clang-ASAN:test:
 907   extends:
 908     - .gromacs:base:test
 909     - .use-clang:base
 910     - .rules:merge-requests
 911   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 912   variables:
 913     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 914     CTEST_RUN_MODE: "ExperimentalMemCheck"
 915   tags:
 916     - k8s-scilifelab
 917   needs:
 918     - job: gromacs:clang-ASAN:build
 919
 920 gromacs:clang-UBSAN:test:
 921   extends:
 922     - .gromacs:base:test
 923     - .use-clang:base
 924     - .rules:post-merge-acceptance
 925   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 926   variables:
 927     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 928   tags:
 929     - k8s-scilifelab
 930   needs:
 931     - job: gromacs:clang-UBSAN:build
 932
 933 gromacs:oneapi-2021.1.1-opencl:test:
 934   extends:
 935     - .gromacs:base:test
 936     - .use-oneapi:base
 937     - .rules:merge-requests
 938   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 939   variables:
 940     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 941   needs:
 942     - job: gromacs:oneapi-2021.1.1-opencl:build
 943
 944 gromacs:oneapi-2021.1.1-sycl:test:
 945   extends:
 946     - .gromacs:base:test
 947     - .use-oneapi:base
 948     - .rules:post-merge-acceptance
 949   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 950   variables:
 951     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 952   needs:
 953     - job: gromacs:oneapi-2021.1.1-sycl:build
 954
 955 gromacs:clang-9-mpi:test:
 956   extends:
 957     - .gromacs:base:test
 958     - .rules:merge-requests
 959   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 960   variables:
 961     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 962   tags:
 963     - k8s-scilifelab
 964   needs:
 965     - job: gromacs:clang-9-mpi:build
 966
 967 gromacs:gcc-10:regressiontest:
 968   extends:
 969     - .gromacs:base:regressiontest
 970     - .rules:post-merge-acceptance
 971   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
 972   variables:
 973     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 974     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 975     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 976     REGRESSIONTEST_PME_RANK_NUMBER: 0
 977     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 978     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 979     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 980   tags:
 981     - k8s-scilifelab
 982   needs:
 983     - job: gromacs:gcc-10:build
 984     - job: regressiontests:prepare
 985
 986 gromacs:clang-8-cuda-10.0:regressiontest:
 987   extends:
 988     - .gromacs:base:regressiontest
 989     - .rules:post-merge-acceptance
 990   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 991   variables:
 992     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 993     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 994     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 995     REGRESSIONTEST_PME_RANK_NUMBER: 0
 996     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 997     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 998   tags:
 999     - k8s-scilifelab
1000   needs:
1001     - job: gromacs:clang-8-cuda-10.0:build
1002     - job: regressiontests:prepare
1003
1004
1005 gromacs:gcc-7-cuda-10.2:regressiontest:
1006   extends:
1007     - .gromacs:base:regressiontest
1008     - .rules:merge-requests
1009   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1010   variables:
1011     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1012     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1013     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1014     REGRESSIONTEST_PME_RANK_NUMBER: 0
1015     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1016     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1017   tags:
1018     - k8s-scilifelab
1019   needs:
1020     - job: gromacs:gcc-7-cuda-10.2:build
1021     - job: regressiontests:prepare
1022
1023 gromacs:gcc-7-cuda-10.2:regressiontest-gpucommupd-tMPI:
1024   extends:
1025     - .gromacs:base:regressiontest
1026     - .rules:post-merge-acceptance
1027   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1028   variables:
1029     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1030     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1031     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1032     REGRESSIONTEST_PME_RANK_NUMBER: 0
1033     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1034     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1035     GMX_GPU_DD_COMMS: 1
1036     GMX_GPU_PME_PP_COMMS: 1
1037     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1038   tags:
1039     - k8s-scilifelab
1040   needs:
1041     - job: gromacs:gcc-7-cuda-10.2:build
1042     - job: regressiontests:prepare
1043   artifacts:
1044     paths:
1045       - regressiontests
1046     when: always
1047     expire_in: 1 week
1048
1049 gromacs:gcc-7-cuda-10.2:regressiontest-upd-tMPI:
1050   extends:
1051     - .gromacs:base:regressiontest
1052     - .rules:post-merge-acceptance
1053   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1054   variables:
1055     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1056     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1057     REGRESSIONTEST_PME_RANK_NUMBER: 0
1058     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1059     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1060     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1061   tags:
1062     - k8s-scilifelab
1063   needs:
1064     - job: gromacs:gcc-7-cuda-10.2:build
1065     - job: regressiontests:prepare
1066   artifacts:
1067     paths:
1068       - regressiontests
1069     when: always
1070     expire_in: 1 week
1071
1072 gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-MPI:
1073   extends:
1074     - .gromacs:base:regressiontest
1075     - .rules:post-merge-acceptance
1076   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1077   variables:
1078     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1079     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1080     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1081     REGRESSIONTEST_PME_RANK_NUMBER: 0
1082     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1083     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1084     REGRESSIONTEST_PARALLEL: "-np"
1085     GMX_GPU_DD_COMMS: 1
1086     GMX_GPU_PME_PP_COMMS: 1
1087     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1088   tags:
1089     - k8s-scilifelab
1090   needs:
1091     - job: gromacs:gcc-8-cuda-11.0:buildMPI
1092     - job: regressiontests:prepare
1093   artifacts:
1094     paths:
1095       - regressiontests
1096     when: always
1097     expire_in: 1 week
1098
1099 gromacs:clang-8:regressiontest:
1100   extends:
1101     - .gromacs:base:regressiontest
1102     - .rules:merge-requests
1103   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
1104   tags:
1105     - k8s-scilifelab
1106   needs:
1107     - job: gromacs:clang-8:build
1108     - job: regressiontests:prepare
1109
1110 gromacs:clang-TSAN:regressiontest:
1111   extends:
1112     - .gromacs:base:regressiontest
1113     - .rules:post-merge-acceptance
1114   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
1115   variables:
1116     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1117   tags:
1118     - k8s-scilifelab
1119   needs:
1120     - job: gromacs:clang-TSAN:build
1121     - job: regressiontests:prepare
1122
1123 gromacs:icc-2021.1:regressiontest:
1124   extends:
1125     - .gromacs:base:regressiontest
1126     - .use-icc-oneapi:base
1127     - .rules:post-merge-acceptance
1128   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1129   variables:
1130     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1131   needs:
1132     - job: gromacs:icc-2021.1:build
1133     - job: regressiontests:prepare
1134
1135 gromacs:clang-ASAN:regressiontest:
1136   extends:
1137     - .gromacs:base:regressiontest
1138     - .use-clang:base
1139     - .rules:merge-requests
1140   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
1141   variables:
1142     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1143   tags:
1144     - k8s-scilifelab
1145   needs:
1146     - job: gromacs:clang-ASAN:build
1147     - job: regressiontests:prepare
1148
1149 gromacs:clang-9:regressiontest:
1150   extends:
1151     - .gromacs:base:regressiontest
1152     - .rules:merge-requests
1153   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1154   variables:
1155     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1156     REGRESSIONTEST_DOUBLE: "-double"
1157     REGRESSIONTEST_PARALLEL: "-np"
1158   tags:
1159     - k8s-scilifelab
1160   needs:
1161     - job: gromacs:clang-9-mpi:build
1162     - job: regressiontests:prepare
1163
1164 gromacs:oneapi-2021.1.1-opencl:regressiontest:
1165   extends:
1166     - .gromacs:base:regressiontest
1167     - .use-oneapi:base
1168     - .rules:merge-requests
1169   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1170   variables:
1171     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1172   needs:
1173     - job: gromacs:oneapi-2021.1.1-opencl:build
1174     - job: regressiontests:prepare
1175
1176 gromacs:oneapi-2021.1.1-sycl:regressiontest:
1177   extends:
1178     - .gromacs:base:regressiontest
1179     - .use-oneapi:base
1180     - .rules:post-merge-acceptance
1181   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1182   variables:
1183     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1184   needs:
1185     - job: gromacs:oneapi-2021.1.1-sycl:build
1186     - job: regressiontests:prepare
1187
1188 gromacs:gcc-8-cuda-11.0:release:test:
1189   extends:
1190     - .gromacs:base:test
1191     - .rules:nightly-only-for-release
1192   stage: release-tests
1193   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1194   variables:
1195     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1196     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1197     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1198     BUILD_DIR: release-builds-gcc
1199   tags:
1200     - k8s-scilifelab
1201   needs:
1202     - job: gromacs:gcc-8-cuda-11.0:release:configure
1203     - job: gromacs:gcc-8-cuda-11.0:release:build
1204
1205 gromacs:gcc-9:release:test:
1206   extends:
1207     - .gromacs:base:test
1208     - .rules:nightly-only-for-release
1209   stage: release-tests
1210   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
1211   variables:
1212     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1213     BUILD_DIR: release-builds-gcc
1214     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1215     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1216     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1217   tags:
1218     - k8s-scilifelab
1219   needs:
1220     - job: gromacs:gcc-9:release:configure
1221     - job: gromacs:gcc-9:release:build
1222
1223 gromacs:clang-9:release:test:
1224   extends:
1225     - .gromacs:base:test
1226     - .rules:nightly-only-for-release
1227   stage: release-tests
1228   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1229   variables:
1230     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1231     BUILD_DIR: release-builds-clang
1232   needs:
1233     - job: gromacs:clang-9:release:configure
1234     - job: gromacs:clang-9:release:build
1235
1236 gromacs:clang-8-cuda-10.1:release:test:
1237   extends:
1238     - .gromacs:base:test
1239     - .rules:nightly-only-for-release
1240   stage: release-tests
1241   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
1242   variables:
1243     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1244     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1245     BUILD_DIR: release-builds-clang
1246   tags:
1247     - k8s-scilifelab
1248   needs:
1249     - job: gromacs:clang-8-cuda-10.1:release:configure
1250     - job: gromacs:clang-8-cuda-10.1:release:build
1251
1252 gromacs:oneapi-2021.1.1-opencl:release:test:
1253   extends:
1254     - .gromacs:base:test
1255     - .use-oneapi:base
1256     - .rules:nightly-only-for-release
1257   stage: release-tests
1258   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1259   variables:
1260     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1261     BUILD_DIR: release-builds-oneapi
1262   needs:
1263     - job: gromacs:oneapi-2021.1.1-opencl:release:configure
1264     - job: gromacs:oneapi-2021.1.1-opencl:release:build
1265
1266 gromacs:gcc-9:release:regressiontest:
1267   extends:
1268     - .gromacs:base:regressiontest
1269     - .rules:nightly-only-for-release
1270   stage: release-tests
1271   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
1272   variables:
1273     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1274     BUILD_DIR: release-builds-gcc
1275     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1276     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1277     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1278   tags:
1279     - k8s-scilifelab
1280   needs:
1281     - job: gromacs:gcc-9:release:build
1282     - job: regressiontests:package
1283
1284 gromacs:gcc-8-cuda-11.0:release:regressiontest:
1285   extends:
1286     - .gromacs:base:regressiontest
1287     - .rules:nightly-only-for-release
1288   stage: release-tests
1289   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1290   variables:
1291     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1292     BUILD_DIR: release-builds-gcc
1293     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1294     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1295     REGRESSIONTEST_PME_RANK_NUMBER: 0
1296     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1297     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1298     REGRESSIONTEST_PARALLEL: "-np"
1299   tags:
1300     - k8s-scilifelab
1301   needs:
1302     - job: gromacs:gcc-8-cuda-11.0:release:build
1303     - job: regressiontests:package
1304
1305 gromacs:clang-9:release:regressiontest:
1306   extends:
1307     - .gromacs:base:regressiontest
1308     - .rules:nightly-only-for-release
1309   stage: release-tests
1310   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1311   variables:
1312     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1313     BUILD_DIR: release-builds-clang
1314     REGRESSIONTEST_DOUBLE: "-double"
1315     REGRESSIONTEST_PARALLEL: "-np"
1316   tags:
1317     - k8s-scilifelab
1318   needs:
1319     - job: gromacs:clang-9:release:build
1320     - job: regressiontests:package
1321
1322 gromacs:clang-8-cuda-10.1:release:regressiontest:
1323   extends:
1324     - .gromacs:base:regressiontest
1325     - .rules:nightly-only-for-release
1326   stage: release-tests
1327   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
1328   variables:
1329     BUILD_DIR: release-builds-clang
1330     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1331     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1332     REGRESSIONTEST_PME_RANK_NUMBER: 0
1333     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1334     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1335   tags:
1336     - k8s-scilifelab
1337   needs:
1338     - job: gromacs:clang-8-cuda-10.1:release:build
1339     - job: regressiontests:package
1340
1341 gromacs:oneapi-2021.1.1-opencl:release:regressiontest:
1342   extends:
1343     - .gromacs:base:regressiontest
1344     - .use-oneapi:base
1345     - .rules:nightly-only-for-release
1346   stage: release-tests
1347   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1348   variables:
1349     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1350     BUILD_DIR: release-builds-oneapi
1351     REGRESSIONTEST_PME_RANK_NUMBER: 0
1352     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1353     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1354   needs:
1355     - job: gromacs:oneapi-2021.1.1-opencl:release:build
1356     - job: regressiontests:package