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"
 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_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
 386     CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
 387     CMAKE_REGRESSIONTEST_OPTIONS: ""
 388   dependencies:
 389     - archive:package
 390     - regressiontests:package
 391     - prepare-release-version
 392
 393 gromacs:gcc-9:release:configure:
 394   extends:
 395     - .gromacs:base:release:configure
 396     - .use-gcc:base
 397     - .use-opencl
 398     - .rules:nightly-only-for-release
 399   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
 400   variables:
 401     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 402     COMPILER_MAJOR_VERSION: 9
 403     RELEASE_BUILD_DIR: release-builds-gcc
 404     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 405   dependencies:
 406     - archive:package
 407     - regressiontests:package
 408     - prepare-release-version
 409
 410 gromacs:clang-9:release:configure:
 411   extends:
 412     - .gromacs:base:release:configure
 413     - .use-clang:base
 414     - .use-mpi
 415     - .rules:nightly-only-for-release
 416   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 417   variables:
 418     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 419     COMPILER_MAJOR_VERSION: 9
 420     RELEASE_BUILD_DIR: release-builds-clang
 421     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
 422     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 423   dependencies:
 424     - archive:package
 425     - regressiontests:package
 426     - prepare-release-version
 427
 428 gromacs:clang-8-cuda-10.1:release:configure:
 429   extends:
 430     - .gromacs:base:release:configure
 431     - .use-clang:base
 432     - .use-cuda
 433     - .rules:nightly-only-for-release
 434   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
 435   variables:
 436     COMPILER_MAJOR_VERSION: 8
 437     RELEASE_BUILD_DIR: release-builds-clang
 438     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 439
 440 gromacs:oneapi-2021.1.1-opencl:release:configure:
 441   extends:
 442    - .gromacs:base:release:configure
 443    - .use-oneapi:base
 444    - .use-opencl
 445    - .rules:nightly-only-for-release
 446   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 447   variables:
 448     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 449     COMPILER_MAJOR_VERSION: 2021
 450     RELEASE_BUILD_DIR: release-builds-oneapi
 451
 452 # Jobs running during build stage
 453
 454 .gromacs:base:build:
 455   stage: build
 456   script:
 457     - CMAKE=${CMAKE:-$(which cmake)}
 458     - cd $BUILD_DIR
 459     - $CMAKE --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
 460     - $CMAKE --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
 461     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 462       | grep -v "CMake" | tee buildErrors.log || true
 463     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 464     - $CMAKE --build . --target install 2>&1 | tee installBuildLogFile.log
 465     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 466     - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
 467     - cd ..
 468   artifacts:
 469     when: always
 470     paths:
 471       - $BUILD_DIR
 472       - $INSTALL_DIR/
 473
 474 .gromacs:static-analyzer-build:
 475   stage: build
 476   script:
 477     - CMAKE=${CMAKE:-$(which cmake)}
 478     - cd $BUILD_DIR
 479     - scan-build -o scan_html $CMAKE --build . -- -j8 2>&1 | tee buildLogFile.log
 480     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
 481       | grep -v "CMake" | tee buildErrors.log || true
 482     - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
 483     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 484     - cd ..
 485   artifacts:
 486     when: always
 487     paths:
 488       - $BUILD_DIR/scan_html
 489
 490 gromacs:gcc-10:build:
 491   extends:
 492     - .variables:default
 493     - .gromacs:base:build
 494     - .before_script:default
 495     - .use-ccache
 496     - .rules:merge-and-post-merge-acceptance
 497   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
 498   variables:
 499     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 500   needs:
 501     - job: gromacs:gcc-10:configure
 502
 503 gromacs:clang-8-cuda-10.0:build:
 504   extends:
 505     - .variables:default
 506     - .gromacs:base:build
 507     - .use-clang:base
 508     - .use-ccache
 509     - .rules:merge-and-post-merge-acceptance
 510   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 511   variables:
 512     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 513   needs:
 514     - job: gromacs:clang-8-cuda-10.0:configure
 515
 516 gromacs:gcc-7-cuda-10.2:build:
 517   extends:
 518     - .variables:default
 519     - .gromacs:base:build
 520     - .before_script:default
 521     - .use-ccache
 522     - .rules:merge-and-post-merge-acceptance
 523   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
 524   variables:
 525     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 526   needs:
 527     - job: gromacs:gcc-7-cuda-10.2:configure
 528
 529 gromacs:gcc-8-cuda-11.0:buildMPI:
 530   extends:
 531     - .variables:default
 532     - .gromacs:base:build
 533     - .before_script:default
 534     - .use-ccache
 535     - .rules:merge-and-post-merge-acceptance
 536   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 537   variables:
 538     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 539   needs:
 540     - job: gromacs:gcc-8-cuda-11.0:configureMPI
 541
 542 gromacs:clang-TSAN:build:
 543   extends:
 544     - .variables:default
 545     - .gromacs:base:build
 546     - .use-clang:base
 547     - .use-ccache
 548     - .rules:merge-and-post-merge-acceptance
 549   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 550   variables:
 551     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 552   needs:
 553     - job: gromacs:clang-TSAN:configure
 554
 555 gromacs:icc-2021.1:build:
 556   extends:
 557     - .variables:default
 558     - .gromacs:base:build
 559     - .use-icc-oneapi:base
 560     - .rules:post-merge-acceptance
 561   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 562   variables:
 563     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 564   needs:
 565     - job: gromacs:icc-2021.1:configure
 566
 567 gromacs:clang-ASAN:build:
 568   extends:
 569     - .variables:default
 570     - .gromacs:base:build
 571     - .use-clang:base
 572     - .use-ccache
 573     - .rules:merge-requests
 574   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 575   variables:
 576     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 577   tags:
 578     - k8s-scilifelab
 579   needs:
 580     - job: gromacs:clang-ASAN:configure
 581
 582 gromacs:clang-UBSAN:build:
 583   extends:
 584     - .variables:default
 585     - .gromacs:base:build
 586     - .use-clang:base
 587     - .use-ccache
 588     - .rules:merge-and-post-merge-acceptance
 589   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 590   variables:
 591     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 592   tags:
 593     - k8s-scilifelab
 594   needs:
 595     - job: gromacs:clang-UBSAN:configure
 596
 597 gromacs:clang-static-analyzer:build:
 598   extends:
 599     - .variables:default
 600     - .gromacs:static-analyzer-build
 601     - .use-clang:base
 602     - .use-ccache
 603     - .rules:merge-requests
 604   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 605   variables:
 606     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 607   tags:
 608     - k8s-scilifelab
 609   needs:
 610     - job: gromacs:clang-static-analyzer:configure
 611
 612 gromacs:clang-8:build:
 613   extends:
 614     - .variables:default
 615     - .gromacs:base:build
 616     - .before_script:default
 617     - .use-ccache
 618     - .rules:merge-requests
 619   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 620   needs:
 621     - job: gromacs:clang-8:configure
 622
 623 gromacs:oneapi-2021.1.1-opencl:build:
 624   extends:
 625     - .variables:default
 626     - .gromacs:base:build
 627     - .use-ccache
 628     - .use-oneapi:base
 629     - .rules:merge-requests
 630   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 631   variables:
 632     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 633   needs:
 634     - job: gromacs:oneapi-2021.1.1-opencl:configure
 635
 636 gromacs:oneapi-2021.1.1-sycl:build:
 637   extends:
 638     - .variables:default
 639     - .gromacs:base:build
 640     - .use-ccache
 641     - .use-oneapi:base
 642     - .rules:merge-and-post-merge-acceptance
 643   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 644   variables:
 645     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 646   needs:
 647     - job: gromacs:oneapi-2021.1.1-sycl:configure
 648
 649 gromacs:clang-9-mpi:build:
 650   extends:
 651     - .variables:default
 652     - .gromacs:base:build
 653     - .before_script:default
 654     - .use-ccache
 655     - .rules:merge-requests
 656   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 657   variables:
 658     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 659   needs:
 660     - job: gromacs:clang-9-mpi:configure
 661
 662 gromacs:gcc-8-cuda-11.0:release:build:
 663   extends:
 664     - .variables:default
 665     - .gromacs:base:build
 666     - .before_script:default
 667     - .use-ccache
 668     - .rules:nightly-only-for-release
 669   stage: release-build
 670   variables:
 671     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 672     BUILD_DIR: release-builds-gcc
 673   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 674   needs:
 675     - job: gromacs:gcc-8-cuda-11.0:release:configure
 676
 677 gromacs:gcc-9:release:build:
 678   extends:
 679     - .variables:default
 680     - .gromacs:base:build
 681     - .before_script:default
 682     - .use-ccache
 683     - .rules:nightly-only-for-release
 684   stage: release-build
 685   variables:
 686     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 687     BUILD_DIR: release-builds-gcc
 688   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
 689   needs:
 690     - job: gromacs:gcc-9:release:configure
 691
 692 gromacs:clang-9:release:build:
 693   extends:
 694     - .variables:default
 695     - .gromacs:base:build
 696     - .before_script:default
 697     - .use-ccache
 698     - .rules:nightly-only-for-release
 699   stage: release-build
 700   variables:
 701     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 702     BUILD_DIR: release-builds-clang
 703   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 704   needs:
 705     - job: gromacs:clang-9:release:configure
 706
 707 gromacs:clang-8-cuda-10.1:release:build:
 708   extends:
 709     - .variables:default
 710     - .gromacs:base:build
 711     - .before_script:default
 712     - .use-ccache
 713     - .rules:nightly-only-for-release
 714   stage: release-build
 715   variables:
 716     BUILD_DIR: release-builds-clang
 717   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
 718   needs:
 719     - job: gromacs:clang-8-cuda-10.1:release:configure
 720
 721 gromacs:oneapi-2021.1.1-opencl:release:build:
 722   extends:
 723     - .variables:default
 724     - .gromacs:base:build
 725     - .use-oneapi:base
 726     - .use-opencl
 727     - .use-ccache
 728     - .rules:nightly-only-for-release
 729   stage: release-build
 730   variables:
 731     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 732     BUILD_DIR: release-builds-oneapi
 733     COMPILER_MAJOR_VERSION: 2021
 734   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 735   needs:
 736     - job: gromacs:oneapi-2021.1.1-opencl:release:configure
 737
 738 # Jobs running during test stage
 739
 740 .gromacs:base:test:
 741   extends:
 742     - .variables:default
 743   stage: test
 744   cache: {}
 745   retry:
 746     max: 1
 747   variables:
 748     CTEST_RUN_MODE: "ExperimentalTest"
 749   script:
 750     - CMAKE=${CMAKE:-$(which cmake)}
 751     - cd $BUILD_DIR
 752     - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
 753     # Needed to run MPI enabled code in the docker images, until we set up different users
 754     - export OMPI_ALLOW_RUN_AS_ROOT=1
 755     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 756     - 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"
 757     # If $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES is not set and we have GPUs, set it
 758     - if [ -z $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES ] && [ -n $KUBERNETES_EXTENDED_RESOURCE_NAME ] ; then
 759       if grep -q '/gpu$' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 760       echo "export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES=\"$KUBERNETES_EXTENDED_RESOURCE_LIMIT\"";
 761       export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES="$KUBERNETES_EXTENDED_RESOURCE_LIMIT";
 762       fi
 763       fi
 764     - if grep -qF 'nvidia.com/gpu' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 765       nvidia-smi || true;
 766       fi
 767     - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
 768     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 769       ctestLog.log | tee ctestErrors.log
 770     - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
 771     - if [ -s ctestErrors.log ] ; then
 772       echo "Error during running ctest";
 773       exit 1;
 774       fi
 775     - cd ..
 776   artifacts:
 777     reports:
 778       junit: $BUILD_DIR/JUnitTestResults.xml
 779     paths:
 780       - $BUILD_DIR/Testing
 781       - $BUILD_DIR/tests
 782     when: always
 783     expire_in: 1 week
 784
 785 .gromacs:base:regressiontest:
 786   extends:
 787     - .variables:default
 788   variables:
 789     KUBERNETES_CPU_LIMIT: 4
 790     KUBERNETES_CPU_REQUEST: 4
 791     KUBERNETES_MEMORY_REQUEST: 4Gi
 792     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 793     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 794     REGRESSIONTEST_PME_RANK_NUMBER: 1
 795     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 796     REGRESSIONTEST_DOUBLE: ""
 797     REGRESSIONTEST_PARALLEL: "-nt"
 798   stage: test
 799   cache: {}
 800   retry:
 801     max: 1
 802   script:
 803     - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
 804     - 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"
 805     # Needed to run MPI enabled code in the docker images, until we set up different users
 806     - export OMPI_ALLOW_RUN_AS_ROOT=1
 807     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 808     - tar xzf gmx-regressiontests.tar.gz
 809     - source $INSTALL_DIR/bin/GMXRC
 810     - cd regressiontests
 811     - 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
 812   artifacts:
 813     paths:
 814       - regressiontests/gmxtest.xml
 815     when: always
 816     expire_in: 1 week
 817
 818 gromacs:gcc-10:test:
 819   extends:
 820     - .gromacs:base:test
 821     - .rules:merge-requests
 822   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
 823   variables:
 824     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 825     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 826     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 827     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 828   tags:
 829     - k8s-scilifelab
 830   needs:
 831     - job: gromacs:gcc-10:build
 832
 833 gromacs:clang-8-cuda-10.0:test:
 834   extends:
 835     - .gromacs:base:test
 836     - .rules:post-merge-acceptance
 837   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 838   variables:
 839     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 840     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 841     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 842   tags:
 843     - k8s-scilifelab
 844   needs:
 845     - job: gromacs:clang-8-cuda-10.0:build
 846
 847 gromacs:gcc-7-cuda-10.2:test:
 848   extends:
 849     - .gromacs:base:test
 850     - .rules:merge-requests
 851   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
 852   variables:
 853     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 854     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 855     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 856   tags:
 857     - k8s-scilifelab
 858   needs:
 859     - job: gromacs:gcc-7-cuda-10.2:build
 860
 861 gromacs:gcc-8-cuda-10.2:test-gpucommupd:
 862   extends:
 863     - .gromacs:base:test
 864     - .rules:post-merge-acceptance
 865   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
 866   variables:
 867     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 868     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 869     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 870     GMX_GPU_DD_COMMS: 1
 871     GMX_GPU_PME_PP_COMMS: 1
 872     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 873   tags:
 874     - k8s-scilifelab
 875   needs:
 876     - job: gromacs:gcc-7-cuda-10.2:build
 877
 878 gromacs:clang-8:test:
 879   extends:
 880     - .gromacs:base:test
 881     - .rules:merge-requests
 882   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 883   needs:
 884     - job: gromacs:clang-8:build
 885
 886 gromacs:clang-TSAN:test:
 887   extends:
 888     - .gromacs:base:test
 889     - .rules:post-merge-acceptance
 890   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 891   variables:
 892     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 893   needs:
 894     - job: gromacs:clang-TSAN:build
 895
 896 gromacs:icc-2021.1:test:
 897   extends:
 898     - .gromacs:base:test
 899     - .use-icc-oneapi:base
 900     - .rules:post-merge-acceptance
 901   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 902   variables:
 903     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 904   needs:
 905     - job: gromacs:icc-2021.1:build
 906
 907 gromacs:clang-ASAN:test:
 908   extends:
 909     - .gromacs:base:test
 910     - .use-clang:base
 911     - .rules:merge-requests
 912   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 913   variables:
 914     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 915     CTEST_RUN_MODE: "ExperimentalMemCheck"
 916   tags:
 917     - k8s-scilifelab
 918   needs:
 919     - job: gromacs:clang-ASAN:build
 920
 921 gromacs:clang-UBSAN:test:
 922   extends:
 923     - .gromacs:base:test
 924     - .use-clang:base
 925     - .rules:post-merge-acceptance
 926   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
 927   variables:
 928     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 929   tags:
 930     - k8s-scilifelab
 931   needs:
 932     - job: gromacs:clang-UBSAN:build
 933
 934 gromacs:oneapi-2021.1.1-opencl:test:
 935   extends:
 936     - .gromacs:base:test
 937     - .use-oneapi:base
 938     - .rules:merge-requests
 939   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 940   variables:
 941     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 942   needs:
 943     - job: gromacs:oneapi-2021.1.1-opencl:build
 944
 945 gromacs:oneapi-2021.1.1-sycl:test:
 946   extends:
 947     - .gromacs:base:test
 948     - .use-oneapi:base
 949     - .rules:post-merge-acceptance
 950   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
 951   variables:
 952     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 953   needs:
 954     - job: gromacs:oneapi-2021.1.1-sycl:build
 955
 956 gromacs:clang-9-mpi:test:
 957   extends:
 958     - .gromacs:base:test
 959     - .rules:merge-requests
 960   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
 961   variables:
 962     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 963   tags:
 964     - k8s-scilifelab
 965   needs:
 966     - job: gromacs:clang-9-mpi:build
 967
 968 gromacs:gcc-10:regressiontest:
 969   extends:
 970     - .gromacs:base:regressiontest
 971     - .rules:post-merge-acceptance
 972   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
 973   variables:
 974     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 975     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 976     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 977     REGRESSIONTEST_PME_RANK_NUMBER: 0
 978     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 979     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 980     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 981   tags:
 982     - k8s-scilifelab
 983   needs:
 984     - job: gromacs:gcc-10:build
 985     - job: regressiontests:prepare
 986
 987 gromacs:clang-8-cuda-10.0:regressiontest:
 988   extends:
 989     - .gromacs:base:regressiontest
 990     - .rules:post-merge-acceptance
 991   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
 992   variables:
 993     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 994     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 995     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 996     REGRESSIONTEST_PME_RANK_NUMBER: 0
 997     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 998     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 999   tags:
1000     - k8s-scilifelab
1001   needs:
1002     - job: gromacs:clang-8-cuda-10.0:build
1003     - job: regressiontests:prepare
1004
1005
1006 gromacs:gcc-7-cuda-10.2:regressiontest:
1007   extends:
1008     - .gromacs:base:regressiontest
1009     - .rules:merge-requests
1010   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1011   variables:
1012     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1013     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1014     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1015     REGRESSIONTEST_PME_RANK_NUMBER: 0
1016     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1017     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1018   tags:
1019     - k8s-scilifelab
1020   needs:
1021     - job: gromacs:gcc-7-cuda-10.2:build
1022     - job: regressiontests:prepare
1023
1024 gromacs:gcc-7-cuda-10.2:regressiontest-gpucommupd-tMPI:
1025   extends:
1026     - .gromacs:base:regressiontest
1027     - .rules:post-merge-acceptance
1028   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1029   variables:
1030     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1031     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1032     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1033     REGRESSIONTEST_PME_RANK_NUMBER: 0
1034     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1035     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1036     GMX_GPU_DD_COMMS: 1
1037     GMX_GPU_PME_PP_COMMS: 1
1038     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1039   tags:
1040     - k8s-scilifelab
1041   needs:
1042     - job: gromacs:gcc-7-cuda-10.2:build
1043     - job: regressiontests:prepare
1044   artifacts:
1045     paths:
1046       - regressiontests
1047     when: always
1048     expire_in: 1 week
1049
1050 gromacs:gcc-7-cuda-10.2:regressiontest-upd-tMPI:
1051   extends:
1052     - .gromacs:base:regressiontest
1053     - .rules:post-merge-acceptance
1054   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1055   variables:
1056     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1057     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1058     REGRESSIONTEST_PME_RANK_NUMBER: 0
1059     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1060     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1061     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1062   tags:
1063     - k8s-scilifelab
1064   needs:
1065     - job: gromacs:gcc-7-cuda-10.2:build
1066     - job: regressiontests:prepare
1067   artifacts:
1068     paths:
1069       - regressiontests
1070     when: always
1071     expire_in: 1 week
1072
1073 gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-MPI:
1074   extends:
1075     - .gromacs:base:regressiontest
1076     - .rules:post-merge-acceptance
1077   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1078   variables:
1079     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1080     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1081     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1082     REGRESSIONTEST_PME_RANK_NUMBER: 0
1083     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1084     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1085     REGRESSIONTEST_PARALLEL: "-np"
1086     GMX_GPU_DD_COMMS: 1
1087     GMX_GPU_PME_PP_COMMS: 1
1088     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1089   tags:
1090     - k8s-scilifelab
1091   needs:
1092     - job: gromacs:gcc-8-cuda-11.0:buildMPI
1093     - job: regressiontests:prepare
1094   artifacts:
1095     paths:
1096       - regressiontests
1097     when: always
1098     expire_in: 1 week
1099
1100 gromacs:clang-8:regressiontest:
1101   extends:
1102     - .gromacs:base:regressiontest
1103     - .rules:merge-requests
1104   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
1105   tags:
1106     - k8s-scilifelab
1107   needs:
1108     - job: gromacs:clang-8:build
1109     - job: regressiontests:prepare
1110
1111 gromacs:clang-TSAN:regressiontest:
1112   extends:
1113     - .gromacs:base:regressiontest
1114     - .rules:post-merge-acceptance
1115   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
1116   variables:
1117     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1118   tags:
1119     - k8s-scilifelab
1120   needs:
1121     - job: gromacs:clang-TSAN:build
1122     - job: regressiontests:prepare
1123
1124 gromacs:icc-2021.1:regressiontest:
1125   extends:
1126     - .gromacs:base:regressiontest
1127     - .use-icc-oneapi:base
1128     - .rules:post-merge-acceptance
1129   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1130   variables:
1131     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1132   needs:
1133     - job: gromacs:icc-2021.1:build
1134     - job: regressiontests:prepare
1135
1136 gromacs:clang-ASAN:regressiontest:
1137   extends:
1138     - .gromacs:base:regressiontest
1139     - .use-clang:base
1140     - .rules:merge-requests
1141   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
1142   variables:
1143     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1144   tags:
1145     - k8s-scilifelab
1146   needs:
1147     - job: gromacs:clang-ASAN:build
1148     - job: regressiontests:prepare
1149
1150 gromacs:clang-9:regressiontest:
1151   extends:
1152     - .gromacs:base:regressiontest
1153     - .rules:merge-requests
1154   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1155   variables:
1156     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1157     REGRESSIONTEST_DOUBLE: "-double"
1158     REGRESSIONTEST_PARALLEL: "-np"
1159   tags:
1160     - k8s-scilifelab
1161   needs:
1162     - job: gromacs:clang-9-mpi:build
1163     - job: regressiontests:prepare
1164
1165 gromacs:oneapi-2021.1.1-opencl:regressiontest:
1166   extends:
1167     - .gromacs:base:regressiontest
1168     - .use-oneapi:base
1169     - .rules:merge-requests
1170   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1171   variables:
1172     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1173   needs:
1174     - job: gromacs:oneapi-2021.1.1-opencl:build
1175     - job: regressiontests:prepare
1176
1177 gromacs:oneapi-2021.1.1-sycl:regressiontest:
1178   extends:
1179     - .gromacs:base:regressiontest
1180     - .use-oneapi:base
1181     - .rules:post-merge-acceptance
1182   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1183   variables:
1184     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1185   needs:
1186     - job: gromacs:oneapi-2021.1.1-sycl:build
1187     - job: regressiontests:prepare
1188
1189 gromacs:gcc-8-cuda-11.0:release:test:
1190   extends:
1191     - .gromacs:base:test
1192     - .rules:nightly-only-for-release
1193   stage: release-tests
1194   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1195   variables:
1196     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1197     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1198     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1199     BUILD_DIR: release-builds-gcc
1200   tags:
1201     - k8s-scilifelab
1202   needs:
1203     - job: gromacs:gcc-8-cuda-11.0:release:configure
1204     - job: gromacs:gcc-8-cuda-11.0:release:build
1205
1206 gromacs:gcc-9:release:test:
1207   extends:
1208     - .gromacs:base:test
1209     - .rules:nightly-only-for-release
1210   stage: release-tests
1211   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
1212   variables:
1213     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1214     BUILD_DIR: release-builds-gcc
1215     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1216     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1217     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1218   tags:
1219     - k8s-scilifelab
1220   needs:
1221     - job: gromacs:gcc-9:release:configure
1222     - job: gromacs:gcc-9:release:build
1223
1224 gromacs:clang-9:release:test:
1225   extends:
1226     - .gromacs:base:test
1227     - .rules:nightly-only-for-release
1228   stage: release-tests
1229   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1230   variables:
1231     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1232     BUILD_DIR: release-builds-clang
1233   needs:
1234     - job: gromacs:clang-9:release:configure
1235     - job: gromacs:clang-9:release:build
1236
1237 gromacs:clang-8-cuda-10.1:release:test:
1238   extends:
1239     - .gromacs:base:test
1240     - .rules:nightly-only-for-release
1241   stage: release-tests
1242   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
1243   variables:
1244     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1245     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1246     BUILD_DIR: release-builds-clang
1247   tags:
1248     - k8s-scilifelab
1249   needs:
1250     - job: gromacs:clang-8-cuda-10.1:release:configure
1251     - job: gromacs:clang-8-cuda-10.1:release:build
1252
1253 gromacs:oneapi-2021.1.1-opencl:release:test:
1254   extends:
1255     - .gromacs:base:test
1256     - .use-oneapi:base
1257     - .rules:nightly-only-for-release
1258   stage: release-tests
1259   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1260   variables:
1261     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1262     BUILD_DIR: release-builds-oneapi
1263   needs:
1264     - job: gromacs:oneapi-2021.1.1-opencl:release:configure
1265     - job: gromacs:oneapi-2021.1.1-opencl:release:build
1266
1267 gromacs:gcc-9:release:regressiontest:
1268   extends:
1269     - .gromacs:base:regressiontest
1270     - .rules:nightly-only-for-release
1271   stage: release-tests
1272   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
1273   variables:
1274     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1275     BUILD_DIR: release-builds-gcc
1276     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1277     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1278     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1279   tags:
1280     - k8s-scilifelab
1281   needs:
1282     - job: gromacs:gcc-9:release:build
1283     - job: regressiontests:package
1284
1285 gromacs:clang-9:release:regressiontest:
1286   extends:
1287     - .gromacs:base:regressiontest
1288     - .rules:nightly-only-for-release
1289   stage: release-tests
1290   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1291   variables:
1292     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1293     BUILD_DIR: release-builds-clang
1294     REGRESSIONTEST_DOUBLE: "-double"
1295     REGRESSIONTEST_PARALLEL: "-np"
1296   tags:
1297     - k8s-scilifelab
1298   needs:
1299     - job: gromacs:clang-9:release:build
1300     - job: regressiontests:package
1301
1302 gromacs:clang-8-cuda-10.1:release:regressiontest:
1303   extends:
1304     - .gromacs:base:regressiontest
1305     - .rules:nightly-only-for-release
1306   stage: release-tests
1307   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
1308   variables:
1309     BUILD_DIR: release-builds-clang
1310     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1311     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1312     REGRESSIONTEST_PME_RANK_NUMBER: 0
1313     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1314     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1315   tags:
1316     - k8s-scilifelab
1317   needs:
1318     - job: gromacs:clang-8-cuda-10.1:release:build
1319     - job: regressiontests:package
1320
1321 gromacs:oneapi-2021.1.1-opencl:release:regressiontest:
1322   extends:
1323     - .gromacs:base:regressiontest
1324     - .use-oneapi:base
1325     - .rules:nightly-only-for-release
1326   stage: release-tests
1327   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1328   variables:
1329     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1330     BUILD_DIR: release-builds-oneapi
1331     REGRESSIONTEST_PME_RANK_NUMBER: 0
1332     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1333     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1334   needs:
1335     - job: gromacs:oneapi-2021.1.1-opencl:release:build
1336     - job: regressiontests:package