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: 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-7:configure:
 224   extends:
 225     - .gromacs:base:configure
 226     - .use-gcc:base
 227     - .use-opencl
 228     - .rules:merge-and-post-merge-acceptance
 229   image: gromacs/ci-ubuntu-18.04-gcc-7
 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: 7
 235
 236 gromacs:gcc-8-cuda-11.0:configure:
 237   extends:
 238     - .gromacs:base:configure
 239     - .use-gcc:base
 240     - .use-cuda
 241     - .rules:merge-and-post-merge-acceptance
 242   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 243   variables:
 244     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 245     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 246     COMPILER_MAJOR_VERSION: 8
 247
 248 gromacs:gcc-8-cuda-11.0:configureMPI:
 249   extends:
 250     - .gromacs:base:configure
 251     - .use-gcc:base
 252     - .use-cuda
 253     - .use-mpi
 254     - .rules:merge-and-post-merge-acceptance
 255   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 256   variables:
 257     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 258     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 259     COMPILER_MAJOR_VERSION: 8
 260
 261 gromacs:clang-TSAN:configure:
 262   extends:
 263     - .gromacs:base:configure
 264     - .use-clang:base
 265     - .rules:merge-and-post-merge-acceptance
 266   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 267   variables:
 268     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 269     COMPILER_MAJOR_VERSION: 8
 270     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
 271
 272 gromacs:clang-8:configure:
 273   extends:
 274     - .gromacs:base:configure
 275     - .use-clang:base
 276     - .rules:merge-requests
 277   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 278   variables:
 279     COMPILER_MAJOR_VERSION: 8
 280
 281 gromacs:clang-9-mpi:configure:
 282   extends:
 283    - .gromacs:base:configure
 284    - .use-clang:base
 285    - .use-mpi
 286    - .rules:merge-requests
 287   image: gromacs/ci-ubuntu-18.04-llvm-9
 288   variables:
 289     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 290     COMPILER_MAJOR_VERSION: 9
 291     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 292
 293 gromacs:clang-static-analyzer:configure:
 294   extends:
 295     - .gromacs:base:configure
 296     - .use-clang:base
 297     - .rules:merge-requests
 298   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 299   variables:
 300     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 301     CMAKE_COMPILER_SCRIPT: "-DCMAKE_CXX_COMPILER=/usr/local/libexec/c++-analyzer -DCMAKE_C_COMPILER=gcc"
 302     CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_ANALYZER=ON -DGMX_OPENMP=OFF -DGMX_USE_RDTSCP=OFF -DGMX_FFT_LIBRARY=fftpack -DGMX_DEVELOPER_BUILD=ON"
 303     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
 304
 305 gromacs:clang-ASAN:configure:
 306   extends:
 307     - .gromacs:base:configure
 308     - .use-clang:base
 309     - .rules:merge-requests
 310   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 311   variables:
 312     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 313     COMPILER_MAJOR_VERSION: 8
 314     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=ASAN"
 315
 316 gromacs:oneapi-2021.1-beta09-opencl:configure:
 317   extends:
 318    - .gromacs:base:configure
 319    - .use-oneapi:base
 320    - .use-opencl
 321    - .rules:merge-requests
 322   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 323   variables:
 324     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 325     COMPILER_MAJOR_VERSION: 2021
 326
 327 gromacs:oneapi-2021.1-beta09-sycl:configure:
 328   extends:
 329    - .gromacs:base:configure
 330    - .use-oneapi:base
 331    - .use-sycl
 332    - .rules:merge-and-post-merge-acceptance
 333   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 334   variables:
 335     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 336     COMPILER_MAJOR_VERSION: 2021
 337
 338 gromacs:clang-UBSAN:configure:
 339   extends:
 340     - .gromacs:base:configure
 341     - .use-clang:base
 342     - .rules:merge-and-post-merge-acceptance
 343   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 344   variables:
 345     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 346     COMPILER_MAJOR_VERSION: 8
 347     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
 348
 349 gromacs:gcc-8-cuda-11.0:release:configure:
 350   extends:
 351     - .gromacs:base:release:configure
 352     - .use-gcc:base
 353     - .use-mpi
 354     - .use-cuda
 355     - .rules:nightly-only-for-release
 356   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 357   variables:
 358     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 359     COMPILER_MAJOR_VERSION: 8
 360     RELEASE_BUILD_DIR: release-builds-gcc
 361     CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
 362     CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
 363     CMAKE_REGRESSIONTEST_OPTIONS: ""
 364   dependencies:
 365     - archive:package
 366     - regressiontests:package
 367     - prepare-release-version
 368
 369 gromacs:gcc-7:release:configure:
 370   extends:
 371     - .gromacs:base:release:configure
 372     - .use-gcc:base
 373     - .use-opencl
 374     - .rules:nightly-only-for-release
 375   image: gromacs/ci-ubuntu-18.04-gcc-7
 376   variables:
 377     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 378     COMPILER_MAJOR_VERSION: 7
 379     CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
 380     RELEASE_BUILD_DIR: release-builds-gcc
 381     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 382   dependencies:
 383     - archive:package
 384     - regressiontests:package
 385     - prepare-release-version
 386
 387 gromacs:clang-9:release:configure:
 388   extends:
 389     - .gromacs:base:release:configure
 390     - .use-clang:base
 391     - .use-mpi
 392     - .rules:nightly-only-for-release
 393   image: gromacs/ci-ubuntu-18.04-llvm-9
 394   variables:
 395     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 396     COMPILER_MAJOR_VERSION: 9
 397     RELEASE_BUILD_DIR: release-builds-clang
 398     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
 399     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 400   dependencies:
 401     - archive:package
 402     - regressiontests:package
 403     - prepare-release-version
 404
 405 gromacs:clang-8-cuda-10.1:release:configure:
 406   extends:
 407     - .gromacs:base:release:configure
 408     - .use-clang:base
 409     - .use-cuda
 410     - .rules:nightly-only-for-release
 411   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
 412   variables:
 413     COMPILER_MAJOR_VERSION: 8
 414     RELEASE_BUILD_DIR: release-builds-clang
 415     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 416
 417 gromacs:oneapi-2021.1-beta09-opencl:release:configure:
 418   extends:
 419    - .gromacs:base:release:configure
 420    - .use-oneapi:base
 421    - .use-opencl
 422    - .rules:nightly-only-for-release
 423   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 424   variables:
 425     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 426     COMPILER_MAJOR_VERSION: 2021
 427     RELEASE_BUILD_DIR: release-builds-oneapi
 428
 429 # Jobs running during build stage
 430
 431 .gromacs:base:build:
 432   stage: build
 433   script:
 434     - CMAKE=${CMAKE:-$(which cmake)}
 435     - cd $BUILD_DIR
 436     - $CMAKE --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
 437     - $CMAKE --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
 438     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 439       | grep -v "CMake" | tee buildErrors.log || true
 440     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 441     - $CMAKE --build . --target install 2>&1 | tee installBuildLogFile.log
 442     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 443     - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
 444     - cd ..
 445   artifacts:
 446     when: always
 447     paths:
 448       - $BUILD_DIR
 449       - $INSTALL_DIR/
 450
 451 .gromacs:static-analyzer-build:
 452   stage: build
 453   script:
 454     - CMAKE=${CMAKE:-$(which cmake)}
 455     - cd $BUILD_DIR
 456     - scan-build -o scan_html $CMAKE --build . -- -j8 2>&1 | tee buildLogFile.log
 457     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
 458       | grep -v "CMake" | tee buildErrors.log || true
 459     - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
 460     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 461     - cd ..
 462   artifacts:
 463     when: always
 464     paths:
 465       - $BUILD_DIR/scan_html
 466
 467 gromacs:gcc-7:build:
 468   extends:
 469     - .variables:default
 470     - .gromacs:base:build
 471     - .before_script:default
 472     - .use-ccache
 473     - .rules:merge-and-post-merge-acceptance
 474   image: gromacs/ci-ubuntu-18.04-gcc-7
 475   variables:
 476     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 477   needs:
 478     - job: gromacs:gcc-7:configure
 479       artifacts: true
 480
 481 gromacs:gcc-8-cuda-11.0:build:
 482   extends:
 483     - .variables:default
 484     - .gromacs:base:build
 485     - .before_script:default
 486     - .use-ccache
 487     - .rules:merge-and-post-merge-acceptance
 488   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 489   variables:
 490     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 491   needs:
 492     - job: gromacs:gcc-8-cuda-11.0:configure
 493
 494 gromacs:gcc-8-cuda-11.0:buildMPI:
 495   extends:
 496     - .variables:default
 497     - .gromacs:base:build
 498     - .before_script:default
 499     - .use-ccache
 500     - .rules:merge-and-post-merge-acceptance
 501   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 502   variables:
 503     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 504   needs:
 505     - job: gromacs:gcc-8-cuda-11.0:configureMPI
 506
 507 gromacs:clang-TSAN:build:
 508   extends:
 509     - .variables:default
 510     - .gromacs:base:build
 511     - .use-clang:base
 512     - .use-ccache
 513     - .rules:merge-and-post-merge-acceptance
 514   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 515   variables:
 516     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 517   needs:
 518     - job: gromacs:clang-TSAN:configure
 519
 520 gromacs:clang-ASAN:build:
 521   extends:
 522     - .variables:default
 523     - .gromacs:base:build
 524     - .use-clang:base
 525     - .use-ccache
 526     - .rules:merge-requests
 527   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 528   variables:
 529     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 530   tags:
 531     - k8s-scilifelab
 532   needs:
 533     - job: gromacs:clang-ASAN:configure
 534
 535 gromacs:clang-UBSAN:build:
 536   extends:
 537     - .variables:default
 538     - .gromacs:base:build
 539     - .use-clang:base
 540     - .use-ccache
 541     - .rules:merge-and-post-merge-acceptance
 542   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 543   variables:
 544     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 545   tags:
 546     - k8s-scilifelab
 547   needs:
 548     - job: gromacs:clang-UBSAN:configure
 549
 550 gromacs:clang-static-analyzer:build:
 551   extends:
 552     - .variables:default
 553     - .gromacs:static-analyzer-build
 554     - .use-clang:base
 555     - .use-ccache
 556     - .rules:merge-requests
 557   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 558   variables:
 559     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 560   tags:
 561     - k8s-scilifelab
 562   needs:
 563     - job: gromacs:clang-static-analyzer:configure
 564
 565 gromacs:clang-8:build:
 566   extends:
 567     - .variables:default
 568     - .gromacs:base:build
 569     - .before_script:default
 570     - .use-ccache
 571     - .rules:merge-requests
 572   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 573   needs:
 574     - job: gromacs:clang-8:configure
 575
 576 gromacs:oneapi-2021.1-beta09-opencl:build:
 577   extends:
 578     - .variables:default
 579     - .gromacs:base:build
 580     - .use-ccache
 581     - .use-oneapi:base
 582     - .rules:merge-requests
 583   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 584   variables:
 585     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 586   needs:
 587     - job: gromacs:oneapi-2021.1-beta09-opencl:configure
 588
 589 gromacs:oneapi-2021.1-beta09-sycl:build:
 590   extends:
 591     - .variables:default
 592     - .gromacs:base:build
 593     - .use-ccache
 594     - .use-oneapi:base
 595     - .rules:merge-and-post-merge-acceptance
 596   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 597   variables:
 598     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 599   needs:
 600     - job: gromacs:oneapi-2021.1-beta09-sycl:configure
 601
 602 gromacs:clang-9-mpi:build:
 603   extends:
 604     - .variables:default
 605     - .gromacs:base:build
 606     - .before_script:default
 607     - .use-ccache
 608     - .rules:merge-requests
 609   image: gromacs/ci-ubuntu-18.04-llvm-9
 610   variables:
 611     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 612   needs:
 613     - job: gromacs:clang-9-mpi:configure
 614
 615 gromacs:gcc-8-cuda-11.0:release:build:
 616   extends:
 617     - .variables:default
 618     - .gromacs:base:build
 619     - .before_script:default
 620     - .use-ccache
 621     - .rules:nightly-only-for-release
 622   stage: release-build
 623   variables:
 624     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 625     BUILD_DIR: release-builds-gcc
 626   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 627   needs:
 628     - job: gromacs:gcc-8-cuda-11.0:release:configure
 629
 630 gromacs:gcc-7:release:build:
 631   extends:
 632     - .variables:default
 633     - .gromacs:base:build
 634     - .before_script:default
 635     - .use-ccache
 636     - .rules:nightly-only-for-release
 637   stage: release-build
 638   variables:
 639     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 640     BUILD_DIR: release-builds-gcc
 641   image: gromacs/ci-ubuntu-18.04-gcc-7
 642   needs:
 643     - job: gromacs:gcc-7:release:configure
 644
 645 gromacs:clang-9:release:build:
 646   extends:
 647     - .variables:default
 648     - .gromacs:base:build
 649     - .before_script:default
 650     - .use-ccache
 651     - .rules:nightly-only-for-release
 652   stage: release-build
 653   variables:
 654     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 655     BUILD_DIR: release-builds-clang
 656   image: gromacs/ci-ubuntu-18.04-llvm-9
 657   needs:
 658     - job: gromacs:clang-9:release:configure
 659
 660 gromacs:clang-8-cuda-10.1:release:build:
 661   extends:
 662     - .variables:default
 663     - .gromacs:base:build
 664     - .before_script:default
 665     - .use-ccache
 666     - .rules:nightly-only-for-release
 667   stage: release-build
 668   variables:
 669     BUILD_DIR: release-builds-clang
 670   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
 671   needs:
 672     - job: gromacs:clang-8-cuda-10.1:release:configure
 673
 674 gromacs:oneapi-2021.1-beta09-opencl:release:build:
 675   extends:
 676     - .variables:default
 677     - .gromacs:base:build
 678     - .use-oneapi:base
 679     - .use-opencl
 680     - .use-ccache
 681     - .rules:nightly-only-for-release
 682   stage: release-build
 683   variables:
 684     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 685     BUILD_DIR: release-builds-oneapi
 686     COMPILER_MAJOR_VERSION: 2021
 687   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 688   needs:
 689     - job: gromacs:oneapi-2021.1-beta09-opencl:release:configure
 690
 691 # Jobs running during test stage
 692
 693 .gromacs:base:test:
 694   extends:
 695     - .variables:default
 696   stage: test
 697   cache: {}
 698   retry:
 699     max: 1
 700   variables:
 701     CTEST_RUN_MODE: "ExperimentalTest"
 702   script:
 703     - CMAKE=${CMAKE:-$(which cmake)}
 704     - cd $BUILD_DIR
 705     - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
 706     # Needed to run MPI enabled code in the docker images, until we set up different users
 707     - export OMPI_ALLOW_RUN_AS_ROOT=1
 708     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 709     - 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"
 710     # If $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES is not set and we have GPUs, set it
 711     - if [ -z $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES ] && [ -n $KUBERNETES_EXTENDED_RESOURCE_NAME ] ; then
 712       if grep -q '/gpu$' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 713       echo "export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES=\"$KUBERNETES_EXTENDED_RESOURCE_LIMIT\"";
 714       export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES="$KUBERNETES_EXTENDED_RESOURCE_LIMIT";
 715       fi
 716       fi
 717     - if grep -qF 'nvidia.com/gpu' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 718       nvidia-smi || true;
 719       fi
 720     - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
 721     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 722       ctestLog.log | tee ctestErrors.log
 723     - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
 724     - if [ -s ctestErrors.log ] ; then
 725       echo "Error during running ctest";
 726       exit 1;
 727       fi
 728     - cd ..
 729   artifacts:
 730     reports:
 731       junit: $BUILD_DIR/JUnitTestResults.xml
 732     paths:
 733       - $BUILD_DIR/Testing
 734       - $BUILD_DIR/tests
 735     when: always
 736     expire_in: 1 week
 737
 738 .gromacs:base:regressiontest:
 739   extends:
 740     - .variables:default
 741   variables:
 742     KUBERNETES_CPU_LIMIT: 4
 743     KUBERNETES_CPU_REQUEST: 4
 744     KUBERNETES_MEMORY_REQUEST: 4Gi
 745     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 746     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 747     REGRESSIONTEST_PME_RANK_NUMBER: 1
 748     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 749     REGRESSIONTEST_DOUBLE: ""
 750     REGRESSIONTEST_PARALLEL: "-nt"
 751   stage: test
 752   cache: {}
 753   retry:
 754     max: 1
 755   script:
 756     - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
 757     - 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"
 758     # Needed to run MPI enabled code in the docker images, until we set up different users
 759     - export OMPI_ALLOW_RUN_AS_ROOT=1
 760     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 761     - tar xzf gmx-regressiontests.tar.gz
 762     - source $INSTALL_DIR/bin/GMXRC
 763     - cd regressiontests
 764     - 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
 765   artifacts:
 766     paths:
 767       - regressiontests/gmxtest.xml
 768     when: always
 769     expire_in: 1 week
 770
 771 gromacs:gcc-7:test:
 772   extends:
 773     - .gromacs:base:test
 774     - .rules:merge-requests
 775   image: gromacs/ci-ubuntu-18.04-gcc-7
 776   variables:
 777     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 778     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 779     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 780     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 781   tags:
 782     - k8s-scilifelab
 783   needs:
 784     - job: gromacs:gcc-7:build
 785
 786 gromacs:gcc-8-cuda-11.0:test:
 787   extends:
 788     - .gromacs:base:test
 789     - .rules:merge-requests
 790   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 791   variables:
 792     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 793     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 794     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 795   tags:
 796     - k8s-scilifelab
 797   needs:
 798     - job: gromacs:gcc-8-cuda-11.0:build
 799
 800 gromacs:gcc-8-cuda-11.0:test-gpucommupd:
 801   extends:
 802     - .gromacs:base:test
 803     - .rules:post-merge-acceptance
 804   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 805   variables:
 806     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 807     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 808     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 809     GMX_GPU_DD_COMMS: 1
 810     GMX_GPU_PME_PP_COMMS: 1
 811     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 812   tags:
 813     - k8s-scilifelab
 814   needs:
 815     - job: gromacs:gcc-8-cuda-11.0:build
 816
 817 gromacs:clang-8:test:
 818   extends:
 819     - .gromacs:base:test
 820     - .rules:merge-requests
 821   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 822   needs:
 823     - job: gromacs:clang-8:build
 824
 825 gromacs:clang-TSAN:test:
 826   extends:
 827     - .gromacs:base:test
 828     - .rules:post-merge-acceptance
 829   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 830   variables:
 831     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 832   needs:
 833     - job: gromacs:clang-TSAN:build
 834
 835 gromacs:clang-ASAN:test:
 836   extends:
 837     - .gromacs:base:test
 838     - .use-clang:base
 839     - .rules:merge-requests
 840   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 841   variables:
 842     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 843     CTEST_RUN_MODE: "ExperimentalMemCheck"
 844   tags:
 845     - k8s-scilifelab
 846   needs:
 847     - job: gromacs:clang-ASAN:build
 848
 849 gromacs:clang-UBSAN:test:
 850   extends:
 851     - .gromacs:base:test
 852     - .use-clang:base
 853     - .rules:post-merge-acceptance
 854   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
 855   variables:
 856     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 857   tags:
 858     - k8s-scilifelab
 859   needs:
 860     - job: gromacs:clang-UBSAN:build
 861
 862 gromacs:oneapi-2021.1-beta09-opencl:test:
 863   extends:
 864     - .gromacs:base:test
 865     - .use-oneapi:base
 866     - .rules:merge-requests
 867   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 868   variables:
 869     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 870   needs:
 871     - job: gromacs:oneapi-2021.1-beta09-opencl:build
 872
 873 gromacs:oneapi-2021.1-beta09-sycl:test:
 874   extends:
 875     - .gromacs:base:test
 876     - .use-oneapi:base
 877     - .rules:post-merge-acceptance
 878   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
 879   variables:
 880     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
 881   needs:
 882     - job: gromacs:oneapi-2021.1-beta09-sycl:build
 883
 884 gromacs:clang-9-mpi:test:
 885   extends:
 886     - .gromacs:base:test
 887     - .rules:merge-requests
 888   image: gromacs/ci-ubuntu-18.04-llvm-9
 889   variables:
 890     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 891   tags:
 892     - k8s-scilifelab
 893   needs:
 894     - job: gromacs:clang-9-mpi:build
 895
 896 gromacs:gcc-7:regressiontest:
 897   extends:
 898     - .gromacs:base:regressiontest
 899     - .rules:post-merge-acceptance
 900   image: gromacs/ci-ubuntu-18.04-gcc-7
 901   variables:
 902     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
 903     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 904     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 905     REGRESSIONTEST_PME_RANK_NUMBER: 0
 906     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 907     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 908     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 909   tags:
 910     - k8s-scilifelab
 911   needs:
 912     - job: gromacs:gcc-7:build
 913     - job: regressiontests:prepare
 914
 915 gromacs:gcc-8-cuda-11.0:regressiontest:
 916   extends:
 917     - .gromacs:base:regressiontest
 918     - .rules:merge-requests
 919   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 920   variables:
 921     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 922     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 923     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 924     REGRESSIONTEST_PME_RANK_NUMBER: 0
 925     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 926     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 927   tags:
 928     - k8s-scilifelab
 929   needs:
 930     - job: gromacs:gcc-8-cuda-11.0:build
 931     - job: regressiontests:prepare
 932
 933 gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-tMPI:
 934   extends:
 935     - .gromacs:base:regressiontest
 936     - .rules:post-merge-acceptance
 937   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 938   variables:
 939     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 940     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 941     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
 942     REGRESSIONTEST_PME_RANK_NUMBER: 0
 943     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 944     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 945     GMX_GPU_DD_COMMS: 1
 946     GMX_GPU_PME_PP_COMMS: 1
 947     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 948   tags:
 949     - k8s-scilifelab
 950   needs:
 951     - job: gromacs:gcc-8-cuda-11.0:build
 952     - job: regressiontests:prepare
 953   artifacts:
 954     paths:
 955       - regressiontests
 956     when: always
 957     expire_in: 1 week
 958
 959 gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-MPI:
 960   extends:
 961     - .gromacs:base:regressiontest
 962     - .rules:post-merge-acceptance
 963   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
 964   variables:
 965     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
 966     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 967     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
 968     REGRESSIONTEST_PME_RANK_NUMBER: 0
 969     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 970     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 971     REGRESSIONTEST_PARALLEL: "-np"
 972     GMX_GPU_DD_COMMS: 1
 973     GMX_GPU_PME_PP_COMMS: 1
 974     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 975   tags:
 976     - k8s-scilifelab
 977   needs:
 978     - job: gromacs:gcc-8-cuda-11.0:buildMPI
 979     - job: regressiontests:prepare
 980   artifacts:
 981     paths:
 982       - regressiontests
 983     when: always
 984     expire_in: 1 week
 985
 986 gromacs:clang-8:regressiontest:
 987   extends:
 988     - .gromacs:base:regressiontest
 989     - .rules:merge-requests
 990   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 991   tags:
 992     - k8s-scilifelab
 993   needs:
 994     - job: gromacs:clang-8:build
 995     - job: regressiontests:prepare
 996
 997 gromacs:clang-TSAN:regressiontest:
 998   extends:
 999     - .gromacs:base:regressiontest
1000     - .rules:post-merge-acceptance
1001   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
1002   variables:
1003     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1004   tags:
1005     - k8s-scilifelab
1006   needs:
1007     - job: gromacs:clang-TSAN:build
1008     - job: regressiontests:prepare
1009
1010 gromacs:clang-ASAN:regressiontest:
1011   extends:
1012     - .gromacs:base:regressiontest
1013     - .use-clang:base
1014     - .rules:merge-requests
1015   image: gromacs/ci-ubuntu-18.04-llvm-8-tsan
1016   variables:
1017     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1018   tags:
1019     - k8s-scilifelab
1020   needs:
1021     - job: gromacs:clang-ASAN:build
1022     - job: regressiontests:prepare
1023
1024 gromacs:clang-9:regressiontest:
1025   extends:
1026     - .gromacs:base:regressiontest
1027     - .rules:merge-requests
1028   image: gromacs/ci-ubuntu-18.04-llvm-9
1029   variables:
1030     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1031     REGRESSIONTEST_DOUBLE: "-double"
1032     REGRESSIONTEST_PARALLEL: "-np"
1033   tags:
1034     - k8s-scilifelab
1035   needs:
1036     - job: gromacs:clang-9-mpi:build
1037     - job: regressiontests:prepare
1038
1039 gromacs:oneapi-2021.1-beta09-opencl:regressiontest:
1040   extends:
1041     - .gromacs:base:regressiontest
1042     - .use-oneapi:base
1043     - .rules:merge-requests
1044   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
1045   variables:
1046     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1047   needs:
1048     - job: gromacs:oneapi-2021.1-beta09-opencl:build
1049     - job: regressiontests:prepare
1050
1051 gromacs:oneapi-2021.1-beta09-sycl:regressiontest:
1052   extends:
1053     - .gromacs:base:regressiontest
1054     - .use-oneapi:base
1055     - .rules:post-merge-acceptance
1056   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
1057   variables:
1058     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1059   needs:
1060     - job: gromacs:oneapi-2021.1-beta09-sycl:build
1061     - job: regressiontests:prepare
1062
1063 gromacs:gcc-8-cuda-11.0:release:test:
1064   extends:
1065     - .gromacs:base:test
1066     - .rules:nightly-only-for-release
1067   stage: release-tests
1068   image: gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1069   variables:
1070     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1071     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1072     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1073     BUILD_DIR: release-builds-gcc
1074   tags:
1075     - k8s-scilifelab
1076   needs:
1077     - job: gromacs:gcc-8-cuda-11.0:release:configure
1078     - job: gromacs:gcc-8-cuda-11.0:release:build
1079
1080 gromacs:gcc-7:release:test:
1081   extends:
1082     - .gromacs:base:test
1083     - .rules:nightly-only-for-release
1084   stage: release-tests
1085   image: gromacs/ci-ubuntu-18.04-gcc-7
1086   variables:
1087     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1088     BUILD_DIR: release-builds-gcc
1089     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1090     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1091     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1092   tags:
1093     - k8s-scilifelab
1094   needs:
1095     - job: gromacs:gcc-7:release:configure
1096     - job: gromacs:gcc-7:release:build
1097
1098 gromacs:clang-9:release:test:
1099   extends:
1100     - .gromacs:base:test
1101     - .rules:nightly-only-for-release
1102   stage: release-tests
1103   image: gromacs/ci-ubuntu-18.04-llvm-9
1104   variables:
1105     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1106     BUILD_DIR: release-builds-clang
1107   needs:
1108     - job: gromacs:clang-9:release:configure
1109     - job: gromacs:clang-9:release:build
1110
1111 gromacs:clang-8-cuda-10.1:release:test:
1112   extends:
1113     - .gromacs:base:test
1114     - .rules:nightly-only-for-release
1115   stage: release-tests
1116   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
1117   variables:
1118     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1119     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1120     BUILD_DIR: release-builds-clang
1121   tags:
1122     - k8s-scilifelab
1123   needs:
1124     - job: gromacs:clang-8-cuda-10.1:release:configure
1125     - job: gromacs:clang-8-cuda-10.1:release:build
1126
1127 gromacs:oneapi-2021.1-beta09-opencl:release:test:
1128   extends:
1129     - .gromacs:base:test
1130     - .use-oneapi:base
1131     - .rules:nightly-only-for-release
1132   stage: release-tests
1133   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
1134   variables:
1135     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1136     BUILD_DIR: release-builds-oneapi
1137   needs:
1138     - job: gromacs:oneapi-2021.1-beta09-opencl:release:configure
1139     - job: gromacs:oneapi-2021.1-beta09-opencl:release:build
1140
1141 gromacs:gcc-7:release:regressiontest:
1142   extends:
1143     - .gromacs:base:regressiontest
1144     - .rules:nightly-only-for-release
1145   stage: release-tests
1146   image: gromacs/ci-ubuntu-18.04-gcc-7
1147   variables:
1148     CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1149     BUILD_DIR: release-builds-gcc
1150     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1151     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1152     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1153   tags:
1154     - k8s-scilifelab
1155   needs:
1156     - job: gromacs:gcc-7:release:build
1157     - job: regressiontests:package
1158
1159 gromacs:clang-9:release:regressiontest:
1160   extends:
1161     - .gromacs:base:regressiontest
1162     - .rules:nightly-only-for-release
1163   stage: release-tests
1164   image: gromacs/ci-ubuntu-18.04-llvm-9
1165   variables:
1166     CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1167     BUILD_DIR: release-builds-clang
1168     REGRESSIONTEST_DOUBLE: "-double"
1169     REGRESSIONTEST_PARALLEL: "-np"
1170   tags:
1171     - k8s-scilifelab
1172   needs:
1173     - job: gromacs:clang-9:release:build
1174     - job: regressiontests:package
1175
1176 gromacs:clang-8-cuda-10.1:release:regressiontest:
1177   extends:
1178     - .gromacs:base:regressiontest
1179     - .rules:nightly-only-for-release
1180   stage: release-tests
1181   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
1182   variables:
1183     BUILD_DIR: release-builds-clang
1184     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1185     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1186     REGRESSIONTEST_PME_RANK_NUMBER: 0
1187     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1188     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1189   tags:
1190     - k8s-scilifelab
1191   needs:
1192     - job: gromacs:clang-8-cuda-10.1:release:build
1193     - job: regressiontests:package
1194
1195 gromacs:oneapi-2021.1-beta09-opencl:release:regressiontest:
1196   extends:
1197     - .gromacs:base:regressiontest
1198     - .use-oneapi:base
1199     - .rules:nightly-only-for-release
1200   stage: release-tests
1201   image: gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1-beta09
1202   variables:
1203     CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1204     BUILD_DIR: release-builds-oneapi
1205     REGRESSIONTEST_PME_RANK_NUMBER: 0
1206     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1207     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1208   needs:
1209     - job: gromacs:oneapi-2021.1-beta09-opencl:release:build
1210     - job: regressiontests:package