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