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/cmake-3.15.7-llvm-9-openmpi-master
  12   variables:
  13     KUBERNETES_CPU_LIMIT: 8
  14     KUBERNETES_CPU_REQUEST: 4
  15     KUBERNETES_MEMORY_REQUEST: 8Gi
  16     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
  17     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  18     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  19     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  20     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  21     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
  22     COMPILER_MAJOR_VERSION: 9
  23     BUILD_DIR: simple-build
  24   script:
  25     - echo $CMAKE_COMPILER_SCRIPT
  26     - echo $CMAKE_EXTRA_OPTIONS
  27     - echo $CMAKE_SIMD_OPTIONS
  28     - echo $CMAKE_GPU_OPTIONS
  29     - echo $CMAKE_MPI_OPTIONS
  30     - echo $CMAKE_PRECISION_OPTIONS
  31     - echo $CMAKE_BUILD_TYPE_OPTIONS
  32     - echo $CMAKE_GMXAPI_OPTIONS
  33     - if [[ -d $BUILD_DIR ]] ; then
  34       echo "Cleaning up build directory" ;
  35       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
  36       else
  37       echo "Preparing new build directory" ;
  38       mkdir $BUILD_DIR ;
  39       fi
  40     - cd $BUILD_DIR
  41     - cmake ..
  42       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
  43       $CMAKE_COMPILER_SCRIPT
  44       $CMAKE_EXTRA_OPTIONS
  45       $CMAKE_SIMD_OPTIONS
  46       $CMAKE_MPI_OPTIONS
  47       $CMAKE_PRECISION_OPTIONS
  48       $CMAKE_BUILD_TYPE_OPTIONS
  49       $CMAKE_GPU_OPTIONS
  50       $CMAKE_GMXAPI_OPTIONS
  51       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
  52       2>&1 | tee cmakeLog.log
  53     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
  54     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
  55     - cmake --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
  56     - cmake --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
  57     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
  58       | grep -v "CMake" | tee buildErrors.log || true
  59     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
  60     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
  61     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
  62     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
  63     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
  64       ctestLog.log | tee ctestErrors.log
  65     - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
  66     - if [ -s ctestErrors.log ] ; then
  67       echo "Error during running ctest";
  68       exit 1;
  69       fi
  70     - cd ..
  71   artifacts:
  72     reports:
  73       junit: $BUILD_DIR/JUnitTestResults.xml
  74     paths:
  75       - $BUILD_DIR/*log
  76     when: always
  77     expire_in: 1 week
  78
  79 # Jobs running in first pre-build stage
  80
  81 .gromacs:base:configure:
  82   extends:
  83     - .variables:default
  84   stage: configure-build
  85   cache: {}
  86   variables:
  87     KUBERNETES_CPU_LIMIT: 1
  88     KUBERNETES_CPU_REQUEST: 1
  89     KUBERNETES_MEMORY_REQUEST: 2Gi
  90     CMAKE_COMPILER_SCRIPT: ""
  91     CMAKE_EXTRA_OPTIONS: ""
  92     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
  93     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  94     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  95     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  96     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  97   script:
  98     - echo $CMAKE_COMPILER_SCRIPT
  99     - echo $CMAKE_EXTRA_OPTIONS
 100     - echo $CMAKE_SIMD_OPTIONS
 101     - echo $CMAKE_GPU_OPTIONS
 102     - echo $CMAKE_MPI_OPTIONS
 103     - echo $CMAKE_PRECISION_OPTIONS
 104     - echo $CMAKE_BUILD_TYPE_OPTIONS
 105     - echo $CMAKE_GMXAPI_OPTIONS
 106     - if [[ -d $BUILD_DIR ]] ; then
 107       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
 108       else
 109       echo "Preparing new build directory" ;
 110       mkdir $BUILD_DIR ;
 111       fi
 112     - cd $BUILD_DIR
 113     - cmake ..
 114       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 115       $CMAKE_COMPILER_SCRIPT
 116       $CMAKE_EXTRA_OPTIONS
 117       $CMAKE_SIMD_OPTIONS
 118       $CMAKE_MPI_OPTIONS
 119       $CMAKE_PRECISION_OPTIONS
 120       $CMAKE_BUILD_TYPE_OPTIONS
 121       $CMAKE_GPU_OPTIONS
 122       $CMAKE_GMXAPI_OPTIONS
 123       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 124       2>&1 | tee cmakeLog.log
 125     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 126     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 127     - cd ..
 128   artifacts:
 129     when: always
 130     paths:
 131       - $BUILD_DIR
 132
 133 .gromacs:base:release:configure:
 134   extends:
 135     - .variables:default
 136   stage: release-configure
 137   cache: {}
 138   variables:
 139     KUBERNETES_CPU_LIMIT: 1
 140     KUBERNETES_CPU_REQUEST: 1
 141     KUBERNETES_MEMORY_REQUEST: 2Gi
 142     CMAKE_COMPILER_SCRIPT: ""
 143     CMAKE_EXTRA_OPTIONS: ""
 144     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
 145     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 146     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 147     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 148     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 149     CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
 150     RELEASE_BUILD_DIR: release-builds
 151     RELEASE_SOURCE: release-source-from-tarball
 152     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
 153   script:
 154     - VERSION=`cat version.json |
 155       python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
 156     - if [[ $GROMACS_RELEASE != "true" ]] ; then
 157       VERSION=$VERSION-dev ;
 158       fi
 159     - SOURCENAME=gromacs-$VERSION
 160     - SOURCETARBALL=$SOURCENAME.tar.gz
 161     - REGTESTNAME=regressiontests-$VERSION
 162     - REGTESTTARBALL=$REGTESTNAME.tar.gz
 163     - echo "$SOURCETARBALL"
 164     - echo "$REGTESTTARBALL"
 165     - RELEASE_TARBALLS=release-tarballs
 166     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
 167     - mv $SOURCETARBALL $RELEASE_TARBALLS
 168     - mv $REGTESTTARBALL $RELEASE_TARBALLS
 169     - cd $RELEASE_TARBALLS
 170     # We rename the source and regressiontest directories
 171     # to have names for them that don't change for different versions.
 172     - tar -xf $SOURCETARBALL
 173     - mv $SOURCENAME ../$RELEASE_SOURCE
 174     - tar -xf $REGTESTTARBALL
 175     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
 176     - rm $SOURCETARBALL $REGTESTTARBALL
 177     - cd ..
 178     - echo $CMAKE_COMPILER_SCRIPT
 179     - echo $CMAKE_EXTRA_OPTIONS
 180     - echo $CMAKE_SIMD_OPTIONS
 181     - echo $CMAKE_GPU_OPTIONS
 182     - echo $CMAKE_MPI_OPTIONS
 183     - echo $CMAKE_PRECISION_OPTIONS
 184     - echo $CMAKE_BUILD_TYPE_OPTIONS
 185     - echo $CMAKE_GMXAPI_OPTIONS
 186     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
 187       echo "Cleaning up build directory" ;
 188       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
 189       else
 190       echo "Preparing new build directory" ;
 191       mkdir $RELEASE_BUILD_DIR ;
 192       fi
 193     - cd $RELEASE_BUILD_DIR
 194     - cmake ../$RELEASE_SOURCE/
 195       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 196       $CMAKE_COMPILER_SCRIPT
 197       $CMAKE_EXTRA_OPTIONS
 198       $CMAKE_SIMD_OPTIONS
 199       $CMAKE_MPI_OPTIONS
 200       $CMAKE_PRECISION_OPTIONS
 201       $CMAKE_BUILD_TYPE_OPTIONS
 202       $CMAKE_GPU_OPTIONS
 203       $CMAKE_GMXAPI_OPTIONS
 204       $CMAKE_REGRESSIONTEST_OPTIONS
 205       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR
 206       2>&1 | tee cmakeLog.log
 207     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 208     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 209     - cd ..
 210   artifacts:
 211     when: always
 212     paths:
 213       - $RELEASE_BUILD_DIR
 214       - $RELEASE_REGRESSIONTESTS
 215       - $RELEASE_SOURCE
 216
 217 # Templates for configuration stage
 218
 219 gromacs:gcc-7:configure:
 220   extends:
 221     - .gromacs:base:configure
 222     - .use-gcc:base
 223     - .use-opencl
 224     - .rules:merge-requests
 225   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
 226   variables:
 227     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
 228     CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
 229     COMPILER_MAJOR_VERSION: 7
 230
 231 gromacs:gcc-8-cuda-11.0:configure:
 232   extends:
 233     - .gromacs:base:configure
 234     - .use-gcc:base
 235     - .use-cuda
 236     - .rules:merge-requests
 237   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 238   variables:
 239     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 240     COMPILER_MAJOR_VERSION: 8
 241
 242 gromacs:gcc-8-cuda-11.0:configureMPI:
 243   extends:
 244     - .gromacs:base:configure
 245     - .use-gcc:base
 246     - .use-cuda
 247     - .use-mpi
 248     - .rules:merge-requests
 249   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 250   variables:
 251     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 252     COMPILER_MAJOR_VERSION: 8
 253
 254 gromacs:clang-TSAN:configure:
 255   extends:
 256     - .gromacs:base:configure
 257     - .use-clang:base
 258     - .rules:merge-requests
 259   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 260   variables:
 261     COMPILER_MAJOR_VERSION: 8
 262     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
 263
 264 gromacs:clang-8:configure:
 265   extends:
 266     - .gromacs:base:configure
 267     - .use-clang:base
 268     - .rules:merge-requests
 269   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 270   variables:
 271     COMPILER_MAJOR_VERSION: 8
 272
 273 gromacs:clang-9-mpi:configure:
 274   extends:
 275    - .gromacs:base:configure
 276    - .use-clang:base
 277    - .use-mpi
 278    - .rules:merge-requests
 279   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
 280   variables:
 281     COMPILER_MAJOR_VERSION: 9
 282     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 283
 284 gromacs:clang-static-analyzer:configure:
 285   extends:
 286     - .gromacs:base:configure
 287     - .use-clang:base
 288     - .rules:merge-requests
 289   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 290   variables:
 291      CMAKE_COMPILER_SCRIPT: "-DCMAKE_CXX_COMPILER=/usr/local/libexec/c++-analyzer -DCMAKE_C_COMPILER=gcc"
 292      CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_ANALYZER=ON -DGMX_OPENMP=OFF -DGMX_USE_RDTSCP=OFF -DGMX_FFT_LIBRARY=fftpack -DGMX_DEVELOPER_BUILD=ON"
 293      CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
 294
 295 gromacs:clang-ASAN:configure:
 296   extends:
 297     - .gromacs:base:configure
 298     - .use-clang:base
 299     - .rules:merge-requests
 300   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 301   variables:
 302     COMPILER_MAJOR_VERSION: 8
 303     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=ASAN"
 304
 305 gromacs:oneapi-2021.1-beta08-opencl:configure:
 306   extends:
 307    - .gromacs:base:configure
 308    - .use-oneapi:base
 309    - .use-opencl
 310    - .rules:merge-requests
 311   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
 312   variables:
 313     COMPILER_MAJOR_VERSION: 2021
 314
 315 gromacs:clang-UBSAN:configure:
 316   extends:
 317     - .gromacs:base:configure
 318     - .use-clang:base
 319     - .rules:merge-requests
 320   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 321   variables:
 322     COMPILER_MAJOR_VERSION: 8
 323     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
 324
 325 gromacs:gcc-8-cuda-11.0:release:configure:
 326   extends:
 327     - .gromacs:base:release:configure
 328     - .use-gcc:base
 329     - .use-mpi
 330     - .use-cuda
 331     - .rules:nightly-only-for-release
 332   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 333   variables:
 334     COMPILER_MAJOR_VERSION: 8
 335     RELEASE_BUILD_DIR: release-builds-gcc
 336     CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
 337     CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
 338     CMAKE_REGRESSIONTEST_OPTIONS: ""
 339   dependencies:
 340     - archive:package
 341     - regressiontests:package
 342     - prepare-release-version
 343
 344 gromacs:gcc-7:release:configure:
 345   extends:
 346     - .gromacs:base:release:configure
 347     - .use-gcc:base
 348     - .use-opencl
 349     - .rules:nightly-only-for-release
 350   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
 351   variables:
 352     COMPILER_MAJOR_VERSION: 7
 353     CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
 354     RELEASE_BUILD_DIR: release-builds-gcc
 355     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 356   dependencies:
 357     - archive:package
 358     - regressiontests:package
 359     - prepare-release-version
 360
 361 gromacs:clang-9:release:configure:
 362   extends:
 363     - .gromacs:base:release:configure
 364     - .use-clang:base
 365     - .use-mpi
 366     - .rules:nightly-only-for-release
 367   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
 368   variables:
 369     COMPILER_MAJOR_VERSION: 9
 370     RELEASE_BUILD_DIR: release-builds-clang
 371     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
 372     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 373   dependencies:
 374     - archive:package
 375     - regressiontests:package
 376     - prepare-release-version
 377
 378 gromacs:clang-8-cuda-10.1:release:configure:
 379   extends:
 380     - .gromacs:base:release:configure
 381     - .use-clang:base
 382     - .use-cuda
 383     - .rules:nightly-only-for-release
 384   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
 385   variables:
 386     COMPILER_MAJOR_VERSION: 8
 387     RELEASE_BUILD_DIR: release-builds-clang
 388     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 389
 390 gromacs:oneapi-2021.1-beta08-opencl:release:configure:
 391   extends:
 392    - .gromacs:base:release:configure
 393    - .use-oneapi:base
 394    - .use-opencl
 395    - .rules:nightly-only-for-release
 396   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
 397   variables:
 398     COMPILER_MAJOR_VERSION: 2021
 399     RELEASE_BUILD_DIR: release-builds-oneapi
 400
 401 # Jobs running during build stage
 402
 403 .gromacs:base:build:
 404   stage: build
 405   script:
 406     - cd $BUILD_DIR
 407     - cmake --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
 408     - cmake --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
 409     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 410       | grep -v "CMake" | tee buildErrors.log || true
 411     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 412     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
 413     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 414     - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
 415     - cd ..
 416   artifacts:
 417     when: always
 418     paths:
 419       - $BUILD_DIR
 420       - $INSTALL_DIR/
 421
 422 .gromacs:static-analyzer-build:
 423   stage: build
 424   script:
 425     - cd $BUILD_DIR
 426     - scan-build -o scan_html cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 427     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
 428       | grep -v "CMake" | tee buildErrors.log || true
 429     - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
 430     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 431     - cd ..
 432   artifacts:
 433     when: always
 434     paths:
 435       - $BUILD_DIR/scan_html
 436
 437 gromacs:gcc-7:build:
 438   extends:
 439     - .variables:default
 440     - .gromacs:base:build
 441     - .before_script:default
 442     - .use-ccache
 443     - .rules:merge-requests
 444   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
 445   needs:
 446     - job: gromacs:gcc-7:configure
 447       artifacts: true
 448
 449 gromacs:gcc-8-cuda-11.0:build:
 450   extends:
 451     - .variables:default
 452     - .gromacs:base:build
 453     - .before_script:default
 454     - .use-ccache
 455     - .rules:merge-requests
 456   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 457   needs:
 458     - job: gromacs:gcc-8-cuda-11.0:configure
 459
 460 gromacs:gcc-8-cuda-11.0:buildMPI:
 461   extends:
 462     - .variables:default
 463     - .gromacs:base:build
 464     - .before_script:default
 465     - .use-ccache
 466     - .rules:merge-requests
 467   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 468   needs:
 469     - job: gromacs:gcc-8-cuda-11.0:configureMPI
 470
 471 gromacs:clang-TSAN:build:
 472   extends:
 473     - .variables:default
 474     - .gromacs:base:build
 475     - .use-clang:base
 476     - .use-ccache
 477     - .rules:merge-requests
 478   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 479   needs:
 480     - job: gromacs:clang-TSAN:configure
 481
 482 gromacs:clang-ASAN:build:
 483   extends:
 484     - .variables:default
 485     - .gromacs:base:build
 486     - .use-clang:base
 487     - .use-ccache
 488     - .rules:merge-requests
 489   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 490   tags:
 491     - k8s-scilifelab
 492   needs:
 493     - job: gromacs:clang-ASAN:configure
 494
 495 gromacs:clang-UBSAN:build:
 496   extends:
 497     - .variables:default
 498     - .gromacs:base:build
 499     - .use-clang:base
 500     - .use-ccache
 501     - .rules:merge-requests
 502   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 503   tags:
 504     - k8s-scilifelab
 505   needs:
 506     - job: gromacs:clang-UBSAN:configure
 507
 508 gromacs:clang-static-analyzer:build:
 509   extends:
 510     - .variables:default
 511     - .gromacs:static-analyzer-build
 512     - .use-clang:base
 513     - .use-ccache
 514     - .rules:merge-requests
 515   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 516   tags:
 517     - k8s-scilifelab
 518   needs:
 519     - job: gromacs:clang-static-analyzer:configure
 520
 521 gromacs:clang-8:build:
 522   extends:
 523     - .variables:default
 524     - .gromacs:base:build
 525     - .before_script:default
 526     - .use-ccache
 527     - .rules:merge-requests
 528   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 529   needs:
 530     - job: gromacs:clang-8:configure
 531
 532 gromacs:oneapi-2021.1-beta08-opencl:build:
 533   extends:
 534     - .variables:default
 535     - .gromacs:base:build
 536     - .use-ccache
 537     - .use-oneapi:base
 538     - .rules:merge-requests
 539   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
 540   needs:
 541     - job: gromacs:oneapi-2021.1-beta08-opencl:configure
 542
 543 gromacs:clang-9-mpi:build:
 544   extends:
 545     - .variables:default
 546     - .gromacs:base:build
 547     - .before_script:default
 548     - .use-ccache
 549     - .rules:merge-requests
 550   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
 551   needs:
 552     - job: gromacs:clang-9-mpi:configure
 553
 554 gromacs:gcc-8-cuda-11.0:release:build:
 555   extends:
 556     - .variables:default
 557     - .gromacs:base:build
 558     - .before_script:default
 559     - .use-ccache
 560     - .rules:nightly-only-for-release
 561   stage: release-build
 562   variables:
 563     BUILD_DIR: release-builds-gcc
 564   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 565   needs:
 566     - job: gromacs:gcc-8-cuda-11.0:release:configure
 567
 568 gromacs:gcc-7:release:build:
 569   extends:
 570     - .variables:default
 571     - .gromacs:base:build
 572     - .before_script:default
 573     - .use-ccache
 574     - .rules:nightly-only-for-release
 575   stage: release-build
 576   variables:
 577     BUILD_DIR: release-builds-gcc
 578   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
 579   needs:
 580     - job: gromacs:gcc-7:release:configure
 581
 582 gromacs:clang-9:release:build:
 583   extends:
 584     - .variables:default
 585     - .gromacs:base:build
 586     - .before_script:default
 587     - .use-ccache
 588     - .rules:nightly-only-for-release
 589   stage: release-build
 590   variables:
 591     BUILD_DIR: release-builds-clang
 592   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
 593   needs:
 594     - job: gromacs:clang-9:release:configure
 595
 596 gromacs:clang-8-cuda-10.1:release:build:
 597   extends:
 598     - .variables:default
 599     - .gromacs:base:build
 600     - .before_script:default
 601     - .use-ccache
 602     - .rules:nightly-only-for-release
 603   stage: release-build
 604   variables:
 605     BUILD_DIR: release-builds-clang
 606   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
 607   needs:
 608     - job: gromacs:clang-8-cuda-10.1:release:configure
 609
 610 gromacs:oneapi-2021.1-beta08-opencl:release:build:
 611   extends:
 612     - .variables:default
 613     - .gromacs:base:build
 614     - .use-oneapi:base
 615     - .use-opencl
 616     - .use-ccache
 617     - .rules:nightly-only-for-release
 618   stage: release-build
 619   variables:
 620     BUILD_DIR: release-builds-oneapi
 621     COMPILER_MAJOR_VERSION: 2021
 622   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
 623   needs:
 624     - job: gromacs:oneapi-2021.1-beta08-opencl:release:configure
 625
 626 # Jobs running during test stage
 627
 628 .gromacs:base:test:
 629   extends:
 630     - .variables:default
 631   stage: test
 632   cache: {}
 633   retry:
 634     max: 1
 635   variables:
 636     CTEST_RUN_MODE: "ExperimentalTest"
 637   script:
 638     - cd $BUILD_DIR
 639     - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
 640     # Needed to run MPI enabled code in the docker images, until we set up different users
 641     - export OMPI_ALLOW_RUN_AS_ROOT=1
 642     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 643     - 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"
 644     # If $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES is not set and we have GPUs, set it
 645     - if [ -z $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES ] && [ -n $KUBERNETES_EXTENDED_RESOURCE_NAME ] ; then
 646       if grep -q '/gpu$' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 647       echo "export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES=\"$KUBERNETES_EXTENDED_RESOURCE_LIMIT\"";
 648       export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES="$KUBERNETES_EXTENDED_RESOURCE_LIMIT";
 649       fi
 650       fi
 651     - if grep -qF 'nvidia.com/gpu' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
 652       nvidia-smi || true;
 653       fi
 654     - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
 655     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 656       ctestLog.log | tee ctestErrors.log
 657     - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
 658     - if [ -s ctestErrors.log ] ; then
 659       echo "Error during running ctest";
 660       exit 1;
 661       fi
 662     - cd ..
 663   artifacts:
 664     reports:
 665       junit: $BUILD_DIR/JUnitTestResults.xml
 666     paths:
 667       - $BUILD_DIR/Testing
 668       - $BUILD_DIR/tests
 669     when: always
 670     expire_in: 1 week
 671
 672 .gromacs:base:regressiontest:
 673   extends:
 674     - .variables:default
 675   variables:
 676     KUBERNETES_CPU_LIMIT: 4
 677     KUBERNETES_CPU_REQUEST: 4
 678     KUBERNETES_MEMORY_REQUEST: 4Gi
 679     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 680     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 681     REGRESSIONTEST_PME_RANK_NUMBER: 1
 682     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 683     REGRESSIONTEST_DOUBLE: ""
 684     REGRESSIONTEST_PARALLEL: "-nt"
 685   stage: test
 686   cache: {}
 687   retry:
 688     max: 1
 689   script:
 690     - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
 691     - 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"
 692     # Needed to run MPI enabled code in the docker images, until we set up different users
 693     - export OMPI_ALLOW_RUN_AS_ROOT=1
 694     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 695     - tar xzf gmx-regressiontests.tar.gz
 696     - source $INSTALL_DIR/bin/GMXRC
 697     - cd regressiontests
 698     - 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
 699   artifacts:
 700     paths:
 701       - regressiontests/gmxtest.xml
 702     when: always
 703     expire_in: 1 week
 704
 705 gromacs:gcc-7:test:
 706   extends:
 707     - .gromacs:base:test
 708     - .rules:merge-requests
 709   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
 710   variables:
 711     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 712     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 713     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 714   tags:
 715     - k8s-scilifelab
 716   needs:
 717     - job: gromacs:gcc-7:build
 718
 719 gromacs:gcc-8-cuda-11.0:test:
 720   extends:
 721     - .gromacs:base:test
 722     - .rules:merge-requests
 723   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 724   variables:
 725     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 726     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 727   tags:
 728     - k8s-scilifelab
 729   needs:
 730     - job: gromacs:gcc-8-cuda-11.0:build
 731
 732 gromacs:gcc-8-cuda-11.0:test-gpucommupd:
 733   extends:
 734     - .gromacs:base:test
 735     - .rules:merge-requests
 736   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 737   variables:
 738     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 739     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 740     GMX_GPU_DD_COMMS: 1
 741     GMX_GPU_PME_PP_COMMS: 1
 742     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 743   tags:
 744     - k8s-scilifelab
 745   needs:
 746     - job: gromacs:gcc-8-cuda-11.0:build
 747
 748 gromacs:clang-8:test:
 749   extends:
 750     - .gromacs:base:test
 751     - .rules:merge-requests
 752   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 753   needs:
 754     - job: gromacs:clang-8:build
 755
 756 gromacs:clang-TSAN:test:
 757   extends:
 758     - .gromacs:base:test
 759     - .rules:merge-requests
 760   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 761   needs:
 762     - job: gromacs:clang-TSAN:build
 763
 764 gromacs:clang-ASAN:test:
 765   extends:
 766     - .gromacs:base:test
 767     - .use-clang:base
 768     - .rules:merge-requests
 769   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 770   variables:
 771     CTEST_RUN_MODE: "ExperimentalMemCheck"
 772   tags:
 773     - k8s-scilifelab
 774   needs:
 775     - job: gromacs:clang-ASAN:build
 776
 777 gromacs:clang-UBSAN:test:
 778   extends:
 779     - .gromacs:base:test
 780     - .use-clang:base
 781     - .rules:merge-requests
 782   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 783   tags:
 784     - k8s-scilifelab
 785   needs:
 786     - job: gromacs:clang-UBSAN:build
 787
 788 gromacs:oneapi-2021.1-beta08-opencl:test:
 789   extends:
 790     - .gromacs:base:test
 791     - .use-oneapi:base
 792     - .rules:merge-requests
 793   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
 794   needs:
 795     - job: gromacs:oneapi-2021.1-beta08-opencl:build
 796
 797 gromacs:clang-9-mpi:test:
 798   extends:
 799     - .gromacs:base:test
 800     - .rules:merge-requests
 801   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
 802   tags:
 803     - k8s-scilifelab
 804   needs:
 805     - job: gromacs:clang-9-mpi:build
 806
 807 gromacs:gcc-7:regressiontest:
 808   extends:
 809     - .gromacs:base:regressiontest
 810     - .rules:merge-requests
 811   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
 812   variables:
 813     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 814     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 815     REGRESSIONTEST_PME_RANK_NUMBER: 0
 816     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 817     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 818     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 819   tags:
 820     - k8s-scilifelab
 821   needs:
 822     - job: gromacs:gcc-7:build
 823     - job: regressiontests:prepare
 824
 825 gromacs:gcc-8-cuda-11.0:regressiontest:
 826   extends:
 827     - .gromacs:base:regressiontest
 828     - .rules:merge-requests
 829   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 830   variables:
 831     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 832     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 833     REGRESSIONTEST_PME_RANK_NUMBER: 0
 834     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 835     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 836   tags:
 837     - k8s-scilifelab
 838   needs:
 839     - job: gromacs:gcc-8-cuda-11.0:build
 840     - job: regressiontests:prepare
 841
 842 gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-tMPI:
 843   extends:
 844     - .gromacs:base:regressiontest
 845     - .rules:merge-requests
 846   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 847   variables:
 848     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 849     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
 850     REGRESSIONTEST_PME_RANK_NUMBER: 0
 851     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 852     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 853     GMX_GPU_DD_COMMS: 1
 854     GMX_GPU_PME_PP_COMMS: 1
 855     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 856   tags:
 857     - k8s-scilifelab
 858   needs:
 859     - job: gromacs:gcc-8-cuda-11.0:build
 860     - job: regressiontests:prepare
 861   artifacts:
 862     paths:
 863       - regressiontests
 864     when: always
 865     expire_in: 1 week
 866
 867 gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-MPI:
 868   extends:
 869     - .gromacs:base:regressiontest
 870     - .rules:merge-requests
 871   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 872   variables:
 873     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 874     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
 875     REGRESSIONTEST_PME_RANK_NUMBER: 0
 876     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 877     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 878     REGRESSIONTEST_PARALLEL: "-np"
 879     GMX_GPU_DD_COMMS: 1
 880     GMX_GPU_PME_PP_COMMS: 1
 881     GMX_FORCE_UPDATE_DEFAULT_GPU: 1
 882   tags:
 883     - k8s-scilifelab
 884   needs:
 885     - job: gromacs:gcc-8-cuda-11.0:buildMPI
 886     - job: regressiontests:prepare
 887   artifacts:
 888     paths:
 889       - regressiontests
 890     when: always
 891     expire_in: 1 week
 892
 893 gromacs:clang-8:regressiontest:
 894   extends:
 895     - .gromacs:base:regressiontest
 896     - .rules:merge-requests
 897   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 898   tags:
 899     - k8s-scilifelab
 900   needs:
 901     - job: gromacs:clang-8:build
 902     - job: regressiontests:prepare
 903
 904 gromacs:clang-TSAN:regressiontest:
 905   extends:
 906     - .gromacs:base:regressiontest
 907     - .rules:merge-requests
 908   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 909   tags:
 910     - k8s-scilifelab
 911   needs:
 912     - job: gromacs:clang-TSAN:build
 913     - job: regressiontests:prepare
 914
 915 gromacs:clang-ASAN:regressiontest:
 916   extends:
 917     - .gromacs:base:regressiontest
 918     - .use-clang:base
 919     - .rules:merge-requests
 920   image: gromacs/cmake-3.13.0-llvm-8-tsan-master
 921   tags:
 922     - k8s-scilifelab
 923   needs:
 924     - job: gromacs:clang-ASAN:build
 925     - job: regressiontests:prepare
 926
 927 gromacs:clang-9:regressiontest:
 928   extends:
 929     - .gromacs:base:regressiontest
 930     - .rules:merge-requests
 931   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
 932   variables:
 933     REGRESSIONTEST_DOUBLE: "-double"
 934     REGRESSIONTEST_PARALLEL: "-np"
 935   tags:
 936     - k8s-scilifelab
 937   needs:
 938     - job: gromacs:clang-9-mpi:build
 939     - job: regressiontests:prepare
 940
 941 gromacs:oneapi-2021.1-beta08-opencl:regressiontest:
 942   extends:
 943     - .gromacs:base:regressiontest
 944     - .use-oneapi:base
 945     - .rules:merge-requests
 946   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
 947   needs:
 948     - job: gromacs:oneapi-2021.1-beta08-opencl:build
 949     - job: regressiontests:prepare
 950
 951 gromacs:gcc-8-cuda-11.0:release:test:
 952   extends:
 953     - .gromacs:base:test
 954     - .rules:nightly-only-for-release
 955   stage: release-tests
 956   image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
 957   variables:
 958     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 959     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 960     BUILD_DIR: release-builds-gcc
 961   tags:
 962     - k8s-scilifelab
 963   needs:
 964     - job: gromacs:gcc-8-cuda-11.0:release:configure
 965     - job: gromacs:gcc-8-cuda-11.0:release:build
 966
 967 gromacs:gcc-7:release:test:
 968   extends:
 969     - .gromacs:base:test
 970     - .rules:nightly-only-for-release
 971   stage: release-tests
 972   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
 973   variables:
 974     BUILD_DIR: release-builds-gcc
 975     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 976     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 977     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
 978   tags:
 979     - k8s-scilifelab
 980   needs:
 981     - job: gromacs:gcc-7:release:configure
 982     - job: gromacs:gcc-7:release:build
 983
 984 gromacs:clang-9:release:test:
 985   extends:
 986     - .gromacs:base:test
 987     - .rules:nightly-only-for-release
 988   stage: release-tests
 989   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
 990   variables:
 991     BUILD_DIR: release-builds-clang
 992   needs:
 993     - job: gromacs:clang-9:release:configure
 994     - job: gromacs:clang-9:release:build
 995
 996 gromacs:clang-8-cuda-10.1:release:test:
 997   extends:
 998     - .gromacs:base:test
 999     - .rules:nightly-only-for-release
1000   stage: release-tests
1001   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
1002   variables:
1003     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1004     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1005     BUILD_DIR: release-builds-clang
1006   tags:
1007     - k8s-scilifelab
1008   needs:
1009     - job: gromacs:clang-8-cuda-10.1:release:configure
1010     - job: gromacs:clang-8-cuda-10.1:release:build
1011
1012 gromacs:oneapi-2021.1-beta08-opencl:release:test:
1013   extends:
1014     - .gromacs:base:test
1015     - .use-oneapi:base
1016     - .rules:nightly-only-for-release
1017   stage: release-tests
1018   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
1019   variables:
1020     BUILD_DIR: release-builds-oneapi
1021   needs:
1022     - job: gromacs:oneapi-2021.1-beta08-opencl:release:configure
1023     - job: gromacs:oneapi-2021.1-beta08-opencl:release:build
1024
1025 gromacs:gcc-7:release:regressiontest:
1026   extends:
1027     - .gromacs:base:regressiontest
1028     - .rules:nightly-only-for-release
1029   stage: release-tests
1030   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
1031   variables:
1032     BUILD_DIR: release-builds-gcc
1033     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1034     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1035     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1036   tags:
1037     - k8s-scilifelab
1038   needs:
1039     - job: gromacs:gcc-7:release:build
1040     - job: regressiontests:package
1041
1042 gromacs:clang-9:release:regressiontest:
1043   extends:
1044     - .gromacs:base:regressiontest
1045     - .rules:nightly-only-for-release
1046   stage: release-tests
1047   image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
1048   variables:
1049     BUILD_DIR: release-builds-clang
1050     REGRESSIONTEST_DOUBLE: "-double"
1051     REGRESSIONTEST_PARALLEL: "-np"
1052   tags:
1053     - k8s-scilifelab
1054   needs:
1055     - job: gromacs:clang-9:release:build
1056     - job: regressiontests:package
1057
1058 gromacs:clang-8-cuda-10.1:release:regressiontest:
1059   extends:
1060     - .gromacs:base:regressiontest
1061     - .rules:nightly-only-for-release
1062   stage: release-tests
1063   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
1064   variables:
1065     BUILD_DIR: release-builds-clang
1066     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1067     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1068     REGRESSIONTEST_PME_RANK_NUMBER: 0
1069     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1070     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1071   tags:
1072     - k8s-scilifelab
1073   needs:
1074     - job: gromacs:clang-8-cuda-10.1:release:build
1075     - job: regressiontests:package
1076
1077 gromacs:oneapi-2021.1-beta08-opencl:release:regressiontest:
1078   extends:
1079     - .gromacs:base:regressiontest
1080     - .use-oneapi:base
1081     - .rules:nightly-only-for-release
1082   stage: release-tests
1083   image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
1084   variables:
1085     BUILD_DIR: release-builds-oneapi
1086     REGRESSIONTEST_PME_RANK_NUMBER: 0
1087     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1088     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1089   needs:
1090     - job: gromacs:oneapi-2021.1-beta08-opencl:release:build
1091     - job: regressiontests:package