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     - .use-ccache
   7     - .variables:default
   8     - .use-gcc7
   9     - .rules:basic
  10   stage: pre-build
  11   tags: []
  12   variables:
  13     KUBERNETES_CPU_LIMIT: 8
  14     KUBERNETES_CPU_REQUEST: 4
  15     KUBERNETES_MEMORY_LIMIT: 8Gi
  16     CMAKE_COMPILER_SCRIPT: ""
  17     CMAKE_EXTRA_OPTIONS: ""
  18     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
  19     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  20     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  21     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  22     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  23     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
  24     BUILD_DIR: simple-build
  25   script:
  26     - echo $CMAKE_COMPILER_SCRIPT
  27     - echo $CMAKE_EXTRA_OPTIONS
  28     - echo $CMAKE_SIMD_OPTIONS
  29     - echo $CMAKE_GPU_OPTIONS
  30     - echo $CMAKE_MPI_OPTIONS
  31     - echo $CMAKE_PRECISION_OPTIONS
  32     - echo $CMAKE_BUILD_TYPE_OPTIONS
  33     - echo $CMAKE_GMXAPI_OPTIONS
  34     - if [[ -d $BUILD_DIR ]] ; then
  35       echo "Cleaning up build directory" ;
  36       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
  37       else
  38       echo "Preparing new build directory" ;
  39       mkdir $BUILD_DIR ;
  40       fi
  41     - cd $BUILD_DIR
  42     - cmake ..
  43       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
  44       $CMAKE_COMPILER_SCRIPT
  45       $CMAKE_EXTRA_OPTIONS
  46       $CMAKE_SIMD_OPTIONS
  47       $CMAKE_MPI_OPTIONS
  48       $CMAKE_PRECISION_OPTIONS
  49       $CMAKE_BUILD_TYPE_OPTIONS
  50       $CMAKE_GPU_OPTIONS
  51       $CMAKE_GMXAPI_OPTIONS
  52       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
  53       2>&1 | tee cmakeLog.log
  54     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
  55     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
  56     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
  57     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
  58     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
  59       | grep -v "CMake" | tee buildErrors.log || true
  60     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
  61     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
  62     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
  63     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
  64     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
  65       ctestLog.log | tee ctestErrors.log
  66     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
  67     - if [ -s ctestErrors.log ] ; then
  68       echo "Error during running ctest";
  69       exit 1;
  70       fi
  71     - cd ..
  72   artifacts:
  73     reports:
  74       junit: $BUILD_DIR/JUnitTestResults.xml
  75     paths:
  76       - $BUILD_DIR/*log
  77     when: always
  78     expire_in: 1 week
  79
  80 # Jobs running in first pre-build stage
  81
  82 .gromacs:base:configure:
  83   extends:
  84     - .variables:default
  85   cache: {}
  86   stage: configure-build
  87   variables:
  88     KUBERNETES_CPU_LIMIT: 1
  89     KUBERNETES_CPU_REQUEST: 1
  90     KUBERNETES_MEMORY_LIMIT: 2Gi
  91     CMAKE_COMPILER_SCRIPT: ""
  92     CMAKE_EXTRA_OPTIONS: ""
  93     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
  94     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  95     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  96     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  97     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  98   script:
  99     - echo $CMAKE_COMPILER_SCRIPT
 100     - echo $CMAKE_EXTRA_OPTIONS
 101     - echo $CMAKE_SIMD_OPTIONS
 102     - echo $CMAKE_GPU_OPTIONS
 103     - echo $CMAKE_MPI_OPTIONS
 104     - echo $CMAKE_PRECISION_OPTIONS
 105     - echo $CMAKE_BUILD_TYPE_OPTIONS
 106     - echo $CMAKE_GMXAPI_OPTIONS
 107     - if [[ -d $BUILD_DIR ]] ; then
 108       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
 109       else
 110       echo "Preparing new build directory" ;
 111       mkdir $BUILD_DIR ;
 112       fi
 113     - cd $BUILD_DIR
 114     - cmake ..
 115       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 116       $CMAKE_COMPILER_SCRIPT
 117       $CMAKE_EXTRA_OPTIONS
 118       $CMAKE_SIMD_OPTIONS
 119       $CMAKE_MPI_OPTIONS
 120       $CMAKE_PRECISION_OPTIONS
 121       $CMAKE_BUILD_TYPE_OPTIONS
 122       $CMAKE_GPU_OPTIONS
 123       $CMAKE_GMXAPI_OPTIONS
 124       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 125       2>&1 | tee cmakeLog.log
 126     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 127     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 128     - cd ..
 129   artifacts:
 130     when: always
 131     paths:
 132       - $BUILD_DIR
 133
 134 .gromacs:base:release:configure:
 135   extends:
 136     - .variables:default
 137   cache: {}
 138   stage: release-configure
 139   variables:
 140     KUBERNETES_CPU_LIMIT: 1
 141     KUBERNETES_CPU_REQUEST: 1
 142     KUBERNETES_MEMORY_LIMIT: 2Gi
 143     CMAKE_COMPILER_SCRIPT: ""
 144     CMAKE_EXTRA_OPTIONS: ""
 145     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 146     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 147     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 148     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 149     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 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       $CMAKE_GMXAPI_OPTIONS
 204       "-DREGRESSIONTEST_PATH=../$RELEASE_REGRESSIONTESTS"
 205       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 206       2>&1 | tee cmakeLog.log
 207     - awk '/CMake Warning/,/^--|^$/' 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-gcc7
 223     - .rules:not-for-release
 224   dependencies: []
 225
 226 gromacs:gcc-7:release:configure:
 227   extends:
 228     - .gromacs:base:release:configure
 229     - .use-gcc7
 230     - .rules:nightly-only-for-release
 231   cache: {}
 232   variables:
 233     RELEASE_BUILD_DIR: release-builds-gcc
 234   dependencies:
 235     - archive:package
 236     - regressiontests:package
 237     - prepare-release-version
 238
 239 gromacs:gcc-7-simd-sse41:configure:
 240   extends:
 241     - .gromacs:base:configure
 242     - .use-gcc7
 243     - .rules:not-for-release
 244   dependencies: []
 245   variables:
 246     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 247
 248 gromacs:gcc-7-double:configure:
 249   extends:
 250     - .gromacs:base:configure
 251     - .use-gcc7
 252     - .rules:not-for-release
 253   dependencies: []
 254   variables:
 255     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 256
 257 gromacs:gcc-7-double:release:configure:
 258   extends:
 259     - .gromacs:base:release:configure
 260     - .use-gcc7
 261     - .rules:nightly-only-for-release
 262   cache: {}
 263   variables:
 264     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 265     RELEASE_BUILD_DIR: release-builds-gcc
 266   dependencies:
 267     - archive:package
 268     - regressiontests:package
 269     - prepare-release-version
 270
 271 gromacs:gcc-8:configure:
 272   extends:
 273     - .gromacs:base:configure
 274     - .use-gcc8
 275     - .rules:not-for-release
 276   dependencies: []
 277
 278 gromacs:gcc-8:release:configure:
 279   extends:
 280     - .gromacs:base:release:configure
 281     - .use-gcc8
 282     - .rules:nightly-only-for-release
 283   cache: {}
 284   variables:
 285     RELEASE_BUILD_DIR: release-builds-gcc
 286   dependencies:
 287     - archive:package
 288     - regressiontests:package
 289     - prepare-release-version
 290
 291 gromacs:gcc-8-cuda-10.2:configure:
 292   extends:
 293     - .gromacs:base:configure
 294     - .use-cuda
 295     - .use-gcc8:cuda-10.2
 296     - .rules:not-for-release
 297   variables:
 298     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 299   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 300   dependencies: []
 301
 302 # For version of clang before 7, we need to always provide the full version
 303 # Use something like this instead in the download script:
 304 # APT_COMPILER_VERSION=$(($COMPILER_MAJOR_VERSION < 7 ? "${COMPILER_MAJOR_VERSION}.0" : $COMPILER_MAJOR_VERSION))
 305 gromacs:clang-6:configure:
 306   extends:
 307     - .gromacs:base:configure
 308     - .use-clang6
 309     - .rules:not-for-release
 310   dependencies: []
 311   variables:
 312     COMPILER_MAJOR_VERSION: "6.0"
 313     CMAKE_MPI_OPTIONS: -DGMX_OPENMP=OFF
 314
 315 gromacs:clang-7:configure:
 316   extends:
 317     - .gromacs:base:configure
 318     - .use-clang7
 319     - .rules:not-for-release
 320   dependencies: []
 321
 322 gromacs:clang-7:release:configure:
 323   extends:
 324     - .gromacs:base:release:configure
 325     - .use-clang7
 326     - .rules:nightly-only-for-release
 327   cache: {}
 328   variables:
 329     RELEASE_BUILD_DIR: release-builds-clang
 330   dependencies:
 331     - archive:package
 332     - regressiontests:package
 333     - prepare-release-version
 334
 335 gromacs:clang-8:configure:
 336   extends:
 337     - .gromacs:base:configure
 338     - .use-clang8
 339     - .rules:not-for-release
 340   dependencies: []
 341
 342 gromacs:clang-8:release:configure:
 343   extends:
 344     - .gromacs:base:release:configure
 345     - .use-clang8
 346     - .rules:nightly-only-for-release
 347   cache: {}
 348   variables:
 349     RELEASE_BUILD_DIR: release-builds-clang
 350   dependencies:
 351     - archive:package
 352     - regressiontests:package
 353     - prepare-release-version
 354
 355 # Jobs running during build stage
 356
 357 .gromacs:base:build:
 358   # Dockerfiles are from dockerhub, user eriklindahl
 359   # image in admin/dockerimages/ci-docs-py27
 360   stage: build
 361   script:
 362     - cd $BUILD_DIR
 363     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 364     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
 365     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 366       | grep -v "CMake" | tee buildErrors.log || true
 367     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 368     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
 369     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 370     - cd ..
 371   artifacts:
 372     when: always
 373     paths:
 374       - $BUILD_DIR
 375       - $INSTALL_DIR/
 376
 377 gromacs:gcc-7:build:
 378   extends:
 379     - .gromacs:base:build
 380     - .use-ccache
 381     - .variables:default
 382     - .use-gcc7
 383     - .rules:not-for-release
 384   needs:
 385     - job: gromacs:gcc-7:configure
 386       artifacts: true
 387
 388 gromacs:gcc-7:release:build:
 389   extends:
 390     - .gromacs:base:build
 391     - .use-ccache
 392     - .variables:default
 393     - .use-gcc7
 394     - .rules:nightly-only-for-release
 395   stage: release-build
 396   variables:
 397     BUILD_DIR: release-builds-gcc
 398   needs:
 399     - job: gromacs:gcc-7:release:configure
 400       artifacts: true
 401
 402 gromacs:gcc-7-simd-sse41:build:
 403   extends:
 404     - .gromacs:base:build
 405     - .use-ccache
 406     - .variables:default
 407     - .use-gcc7
 408     - .rules:not-for-release
 409   needs:
 410     - job: gromacs:gcc-7-simd-sse41:configure
 411       artifacts: true
 412
 413 gromacs:gcc-7-double:build:
 414   extends:
 415     - .gromacs:base:build
 416     - .use-ccache
 417     - .variables:default
 418     - .use-gcc7
 419     - .rules:not-for-release
 420   needs:
 421     - job: gromacs:gcc-7-double:configure
 422       artifacts: true
 423
 424 gromacs:gcc-7-double:release:build:
 425   extends:
 426     - .gromacs:base:build
 427     - .use-ccache
 428     - .variables:default
 429     - .use-gcc7
 430     - .rules:nightly-only-for-release
 431   stage: release-build
 432   variables:
 433     BUILD_DIR: release-builds-gcc
 434   needs:
 435     - job: gromacs:gcc-7-double:release:configure
 436       artifacts: true
 437
 438 gromacs:gcc-8:build:
 439   extends:
 440     - .gromacs:base:build
 441     - .use-ccache
 442     - .variables:default
 443     - .use-gcc8
 444     - .rules:not-for-release
 445   needs:
 446     - job: gromacs:gcc-8:configure
 447       artifacts: true
 448
 449 gromacs:gcc-8:release:build:
 450   extends:
 451     - .gromacs:base:build
 452     - .use-ccache
 453     - .variables:default
 454     - .use-gcc8
 455     - .rules:nightly-only-for-release
 456   stage: release-build
 457   variables:
 458     BUILD_DIR: release-builds-gcc
 459   needs:
 460     - job: gromacs:gcc-8:release:configure
 461       artifacts: true
 462
 463 gromacs:gcc-8-cuda-10.2:build:
 464   extends:
 465     - .gromacs:base:build
 466     - .use-ccache
 467     - .variables:default
 468     - .use-cuda
 469     - .use-gcc8:cuda-10.2
 470     - .rules:not-for-release
 471   variables:
 472     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 473   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 474   needs:
 475     - job: gromacs:gcc-8-cuda-10.2:configure
 476       artifacts: true
 477
 478 gromacs:clang-6:build:
 479   extends:
 480     - .gromacs:base:build
 481     - .use-ccache
 482     - .variables:default
 483     - .use-clang6
 484     - .rules:not-for-release
 485   needs:
 486     - job: gromacs:clang-6:configure
 487       artifacts: true
 488
 489 gromacs:clang-7:build:
 490   extends:
 491     - .gromacs:base:build
 492     - .use-ccache
 493     - .variables:default
 494     - .use-clang7
 495     - .rules:not-for-release
 496   needs:
 497     - job: gromacs:clang-7:configure
 498       artifacts: true
 499
 500 gromacs:clang-7:release:build:
 501   extends:
 502     - .gromacs:base:build
 503     - .use-ccache
 504     - .variables:default
 505     - .use-clang7
 506     - .rules:nightly-only-for-release
 507   stage: release-build
 508   variables:
 509     BUILD_DIR: release-builds-clang
 510   needs:
 511     - job: gromacs:clang-7:release:configure
 512       artifacts: true
 513
 514 gromacs:clang-8:build:
 515   extends:
 516     - .gromacs:base:build
 517     - .use-ccache
 518     - .variables:default
 519     - .use-clang8
 520     - .rules:not-for-release
 521   needs:
 522     - job: gromacs:clang-8:configure
 523       artifacts: true
 524
 525 gromacs:clang-8:release:build:
 526   extends:
 527     - .gromacs:base:build
 528     - .use-ccache
 529     - .variables:default
 530     - .use-clang8
 531     - .rules:nightly-only-for-release
 532   stage: release-build
 533   variables:
 534     BUILD_DIR: release-builds-clang
 535   needs:
 536     - job: gromacs:clang-8:release:configure
 537       artifacts: true
 538
 539 # Jobs running during test stage
 540
 541 .gromacs:base:test:
 542   extends:
 543     - .variables:default
 544   variables:
 545     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 546     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 547     REGRESSIONTEST_PME_RANK_NUMBER: 1
 548     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 549     REGRESSIONTEST_DOUBLE: ""
 550   stage: test
 551   retry:
 552     max: 2
 553   script:
 554     - cd $BUILD_DIR
 555     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
 556     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 557       ctestLog.log | tee ctestErrors.log
 558     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
 559     - if [ -s ctestErrors.log ] ; then
 560       echo "Error during running ctest";
 561       exit 1;
 562       fi
 563     - cd ..
 564     - tar xzf gmx-regressiontests.tar.gz
 565     - source $INSTALL_DIR/bin/GMXRC
 566     - cd regressiontests
 567     - echo "perl gmxtest.pl -nt $REGRESSIONTEST_TOTAL_RANK_NUMBER -ntomp $REGRESSIONTEST_OMP_RANK_NUMBER -npme $REGRESSIONTEST_PME_RANK_NUMBER $REGRESSIONTEST_DOUBLE $REGRESSIONTEST_MPI_RUN_COMMAND"
 568     - perl gmxtest.pl -nt $REGRESSIONTEST_TOTAL_RANK_NUMBER -ntomp $REGRESSIONTEST_OMP_RANK_NUMBER -npme $REGRESSIONTEST_PME_RANK_NUMBER $REGRESSIONTEST_DOUBLE $REGRESSIONTEST_MPI_RUN_COMMAND -xml all
 569   artifacts:
 570     reports:
 571       junit: $BUILD_DIR/JUnitTestResults.xml
 572     paths:
 573       - $BUILD_DIR/Testing
 574       - $BUILD_DIR/tests
 575       - regressiontests
 576     when: always
 577     expire_in: 1 week
 578
 579 gromacs:gcc-7:test:
 580   extends:
 581     - .gromacs:base:test
 582     - .use-gcc7
 583     - .rules:not-for-release
 584   needs:
 585     - job: gromacs:gcc-7:build
 586     - job: regressiontests:prepare
 587
 588 gromacs:gcc-7:release:test:
 589   extends:
 590     - .gromacs:base:test
 591     - .use-gcc7
 592     - .rules:nightly-only-for-release
 593   stage: release-tests
 594   variables:
 595     BUILD_DIR: release-builds-gcc
 596   needs:
 597     - job: gromacs:gcc-7:release:configure
 598       artifacts: true
 599     - job: gromacs:gcc-7:release:build
 600       artifacts: true
 601     - job: regressiontests:package
 602
 603 gromacs:gcc-7-simd-sse41:test:
 604   extends:
 605     - .gromacs:base:test
 606     - .use-gcc7
 607     - .rules:not-for-release
 608   needs:
 609     - job: gromacs:gcc-7-simd-sse41:build
 610     - job: regressiontests:prepare
 611
 612 gromacs:gcc-7-double:test:
 613   extends:
 614     - .gromacs:base:test
 615     - .use-gcc7
 616     - .rules:not-for-release
 617   variables:
 618     REGRESSIONTEST_DOUBLE: "-double"
 619   needs:
 620     - job: gromacs:gcc-7-double:build
 621     - job: regressiontests:prepare
 622
 623 gromacs:gcc-7-double:release:test:
 624   extends:
 625     - .gromacs:base:test
 626     - .use-gcc7
 627     - .rules:nightly-only-for-release
 628   stage: release-tests
 629   variables:
 630     BUILD_DIR: release-builds-gcc
 631   needs:
 632     - job: gromacs:gcc-7-double:release:configure
 633       artifacts: true
 634     - job: gromacs:gcc-7-double:release:build
 635       artifacts: true
 636     - job: regressiontests:package
 637
 638 gromacs:gcc-8:test:
 639   extends:
 640     - .gromacs:base:test
 641     - .use-gcc8
 642     - .rules:not-for-release
 643   needs:
 644     - job: gromacs:gcc-8:build
 645     - job: regressiontests:prepare
 646
 647 gromacs:gcc-8:release:test:
 648   extends:
 649     - .gromacs:base:test
 650     - .use-gcc8
 651     - .rules:nightly-only-for-release
 652   stage: release-tests
 653   variables:
 654     BUILD_DIR: release-builds-gcc
 655   needs:
 656     - job: gromacs:gcc-8:release:configure
 657       artifacts: true
 658     - job: gromacs:gcc-8:release:build
 659       artifacts: true
 660     - job: regressiontests:package
 661
 662 gromacs:gcc-8-cuda-10.2:test:
 663   extends:
 664     - .gromacs:base:test
 665     - .use-cuda
 666     - .use-gcc8:cuda-10.2
 667     - .rules:not-for-release
 668   variables:
 669     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 670     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 671     REGRESSIONTEST_PME_RANK_NUMBER: 0
 672     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 673     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 674     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 675   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 676   needs:
 677     - job: gromacs:gcc-8-cuda-10.2:build
 678     - job: regressiontests:prepare
 679
 680 gromacs:clang-6:test:
 681   extends:
 682     - .gromacs:base:test
 683     - .use-clang6
 684     - .rules:not-for-release
 685   variables:
 686     REGRESSIONTEST_OMP_RANK_NUMBER: 0
 687   needs:
 688     - job: gromacs:clang-6:build
 689     - job: regressiontests:prepare
 690
 691 gromacs:clang-7:test:
 692   extends:
 693     - .gromacs:base:test
 694     - .use-clang7
 695     - .rules:not-for-release
 696   needs:
 697     - job: gromacs:clang-7:build
 698     - job: regressiontests:prepare
 699
 700 gromacs:clang-7:release:test:
 701   extends:
 702     - .gromacs:base:test
 703     - .use-clang7
 704     - .rules:nightly-only-for-release
 705   stage: release-tests
 706   variables:
 707     BUILD_DIR: release-builds-clang
 708   needs:
 709     - job: gromacs:clang-7:release:configure
 710       artifacts: true
 711     - job: gromacs:clang-7:release:build
 712       artifacts: true
 713     - job: regressiontests:package
 714
 715 gromacs:clang-8:test:
 716   extends:
 717     - .gromacs:base:test
 718     - .use-clang8
 719     - .rules:not-for-release
 720   needs:
 721     - job: gromacs:clang-8:build
 722     - job: regressiontests:prepare
 723
 724 gromacs:clang-8:release:test:
 725   extends:
 726     - .gromacs:base:test
 727     - .use-clang8
 728     - .rules:nightly-only-for-release
 729   stage: release-tests
 730   variables:
 731     BUILD_DIR: release-builds-clang
 732   needs:
 733     - job: gromacs:clang-8:release:configure
 734       artifacts: true
 735     - job: gromacs:clang-8:release:build
 736       artifacts: true
 737     - job: regressiontests:package