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:not-for-release
  10   stage: pre-build
  11   variables:
  12     KUBERNETES_CPU_LIMIT: 8
  13     KUBERNETES_CPU_REQUEST: 4
  14     KUBERNETES_MEMORY_LIMIT: 8Gi
  15     CMAKE_COMPILER_SCRIPT: ""
  16     CMAKE_EXTRA_OPTIONS: ""
  17     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
  18     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  19     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  20     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  21     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  22     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
  23     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/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
  54     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
  55     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
  56     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
  57     - awk '/warning/,/warning.*generated|^$/' 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 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   cache: {}
  85   stage: configure-build
  86   variables:
  87     KUBERNETES_CPU_LIMIT: 1
  88     KUBERNETES_CPU_REQUEST: 1
  89     KUBERNETES_MEMORY_LIMIT: 2Gi
  90     CMAKE_COMPILER_SCRIPT: ""
  91     CMAKE_EXTRA_OPTIONS: ""
  92     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
  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   cache: {}
 137   stage: release-configure
 138   variables:
 139     KUBERNETES_CPU_LIMIT: 1
 140     KUBERNETES_CPU_REQUEST: 1
 141     KUBERNETES_MEMORY_LIMIT: 2Gi
 142     CMAKE_COMPILER_SCRIPT: ""
 143     CMAKE_EXTRA_OPTIONS: ""
 144     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 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     RELEASE_BUILD_DIR: release-builds
 150     RELEASE_SOURCE: release-source-from-tarball
 151     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
 152   script:
 153     - VERSION=`cat version.json |
 154       python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
 155     - if [[ $GROMACS_RELEASE != "true" ]] ; then
 156       VERSION=$VERSION-dev ;
 157       fi
 158     - SOURCENAME=gromacs-$VERSION
 159     - SOURCETARBALL=$SOURCENAME.tar.gz
 160     - REGTESTNAME=regressiontests-$VERSION
 161     - REGTESTTARBALL=$REGTESTNAME.tar.gz
 162     - echo "$SOURCETARBALL"
 163     - echo "$REGTESTTARBALL"
 164     - RELEASE_TARBALLS=release-tarballs
 165     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
 166     - mv $SOURCETARBALL $RELEASE_TARBALLS
 167     - mv $REGTESTTARBALL $RELEASE_TARBALLS
 168     - cd $RELEASE_TARBALLS
 169     # We rename the source and regressiontest directories
 170     # to have names for them that don't change for different versions.
 171     - tar -xf $SOURCETARBALL
 172     - mv $SOURCENAME ../$RELEASE_SOURCE
 173     - tar -xf $REGTESTTARBALL
 174     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
 175     - rm $SOURCETARBALL $REGTESTTARBALL
 176     - cd ..
 177     - echo $CMAKE_COMPILER_SCRIPT
 178     - echo $CMAKE_EXTRA_OPTIONS
 179     - echo $CMAKE_SIMD_OPTIONS
 180     - echo $CMAKE_GPU_OPTIONS
 181     - echo $CMAKE_MPI_OPTIONS
 182     - echo $CMAKE_PRECISION_OPTIONS
 183     - echo $CMAKE_BUILD_TYPE_OPTIONS
 184     - echo $CMAKE_GMXAPI_OPTIONS
 185     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
 186       echo "Cleaning up build directory" ;
 187       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
 188       else
 189       echo "Preparing new build directory" ;
 190       mkdir $RELEASE_BUILD_DIR ;
 191       fi
 192     - cd $RELEASE_BUILD_DIR
 193     - cmake ../$RELEASE_SOURCE/
 194       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 195       $CMAKE_COMPILER_SCRIPT
 196       $CMAKE_EXTRA_OPTIONS
 197       $CMAKE_SIMD_OPTIONS
 198       $CMAKE_MPI_OPTIONS
 199       $CMAKE_PRECISION_OPTIONS
 200       $CMAKE_BUILD_TYPE_OPTIONS
 201       $CMAKE_GPU_OPTIONS
 202       $CMAKE_GMXAPI_OPTIONS
 203       "-DREGRESSIONTEST_PATH=../$RELEASE_REGRESSIONTESTS"
 204       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 205       2>&1 | tee cmakeLog.log
 206     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 207     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 208     - cd ..
 209   artifacts:
 210     when: always
 211     paths:
 212       - $RELEASE_BUILD_DIR
 213       - $RELEASE_REGRESSIONTESTS
 214       - $RELEASE_SOURCE
 215
 216 # Templates for configuration stage
 217
 218 gromacs:gcc-7:configure:
 219   extends:
 220     - .gromacs:base:configure
 221     - .use-gcc7
 222     - .rules:not-for-release
 223   needs:
 224     - job: simple-build
 225       artifacts: false
 226
 227 gromacs:gcc-7:release:configure:
 228   extends:
 229     - .gromacs:base:release:configure
 230     - .use-gcc7
 231     - .rules:nightly-only-for-release
 232   cache: {}
 233   variables:
 234     RELEASE_BUILD_DIR: release-builds-gcc
 235   dependencies:
 236     - archive:package
 237     - regressiontests:package
 238     - prepare-release-version
 239
 240 gromacs:gcc-7-simd-sse41:configure:
 241   extends:
 242     - .gromacs:base:configure
 243     - .use-gcc7
 244     - .rules:not-for-release
 245   needs:
 246     - job: simple-build
 247       artifacts: false
 248   variables:
 249     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 250
 251 gromacs:gcc-7-double:configure:
 252   extends:
 253     - .gromacs:base:configure
 254     - .use-gcc7
 255     - .rules:not-for-release
 256   needs:
 257     - job: simple-build
 258       artifacts: false
 259   variables:
 260     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 261
 262 gromacs:gcc-7-double:release:configure:
 263   extends:
 264     - .gromacs:base:release:configure
 265     - .use-gcc7
 266     - .rules:nightly-only-for-release
 267   cache: {}
 268   variables:
 269     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 270     RELEASE_BUILD_DIR: release-builds-gcc
 271   dependencies:
 272     - archive:package
 273     - regressiontests:package
 274     - prepare-release-version
 275
 276 gromacs:gcc-8:configure:
 277   extends:
 278     - .gromacs:base:configure
 279     - .use-gcc8
 280     - .rules:not-for-release
 281   needs:
 282     - job: simple-build
 283       artifacts: false
 284
 285 gromacs:gcc-8:release:configure:
 286   extends:
 287     - .gromacs:base:release:configure
 288     - .use-gcc8
 289     - .rules:nightly-only-for-release
 290   cache: {}
 291   variables:
 292     RELEASE_BUILD_DIR: release-builds-gcc
 293   dependencies:
 294     - archive:package
 295     - regressiontests:package
 296     - prepare-release-version
 297
 298 gromacs:gcc-8-cuda-10.2:configure:
 299   extends:
 300     - .gromacs:base:configure
 301     - .use-cuda
 302     - .use-gcc8:cuda-10.2
 303     - .rules:not-for-release
 304   variables:
 305     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 306   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 307   needs:
 308     - job: simple-build
 309       artifacts: false
 310
 311 # For version of clang before 7, we need to always provide the full version
 312 # Use something like this instead in the download script:
 313 # APT_COMPILER_VERSION=$(($COMPILER_MAJOR_VERSION < 7 ? "${COMPILER_MAJOR_VERSION}.0" : $COMPILER_MAJOR_VERSION))
 314 gromacs:clang-6:configure:
 315   extends:
 316     - .gromacs:base:configure
 317     - .use-clang6
 318     - .rules:not-for-release
 319   needs:
 320     - job: simple-build
 321       artifacts: false
 322   variables:
 323     COMPILER_MAJOR_VERSION: "6.0"
 324     CMAKE_MPI_OPTIONS: -DGMX_OPENMP=OFF
 325
 326 gromacs:clang-7:configure:
 327   extends:
 328     - .gromacs:base:configure
 329     - .use-clang7
 330     - .rules:not-for-release
 331   needs:
 332     - job: simple-build
 333       artifacts: false
 334
 335 gromacs:clang-7:release:configure:
 336   extends:
 337     - .gromacs:base:release:configure
 338     - .use-clang7
 339     - .rules:nightly-only-for-release
 340   cache: {}
 341   variables:
 342     RELEASE_BUILD_DIR: release-builds-clang
 343   dependencies:
 344     - archive:package
 345     - regressiontests:package
 346     - prepare-release-version
 347
 348 gromacs:clang-8:configure:
 349   extends:
 350     - .gromacs:base:configure
 351     - .use-clang8
 352     - .rules:not-for-release
 353   needs:
 354     - job: simple-build
 355       artifacts: false
 356
 357 gromacs:clang-8:release:configure:
 358   extends:
 359     - .gromacs:base:release:configure
 360     - .use-clang8
 361     - .rules:nightly-only-for-release
 362   cache: {}
 363   variables:
 364     RELEASE_BUILD_DIR: release-builds-clang
 365   dependencies:
 366     - archive:package
 367     - regressiontests:package
 368     - prepare-release-version
 369
 370 # Jobs running during build stage
 371
 372 .gromacs:base:build:
 373   # Dockerfiles are from dockerhub, user eriklindahl
 374   # image in admin/dockerimages/ci-docs-py27
 375   stage: build
 376   script:
 377     - cd $BUILD_DIR
 378     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 379     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
 380     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 381       | grep -v "CMake" | tee buildErrors.log || true
 382     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 383     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
 384     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 385     - cd ..
 386   artifacts:
 387     when: always
 388     paths:
 389       - $BUILD_DIR
 390       - $INSTALL_DIR/
 391
 392 gromacs:gcc-7:build:
 393   extends:
 394     - .gromacs:base:build
 395     - .use-ccache
 396     - .variables:default
 397     - .use-gcc7
 398     - .rules:not-for-release
 399   needs:
 400     - job: simple-build
 401       artifacts: false
 402     - job: gromacs:gcc-7:configure
 403       artifacts: true
 404
 405 gromacs:gcc-7:release:build:
 406   extends:
 407     - .gromacs:base:build
 408     - .use-ccache
 409     - .variables:default
 410     - .use-gcc7
 411     - .rules:nightly-only-for-release
 412   stage: release-build
 413   variables:
 414     BUILD_DIR: release-builds-gcc
 415   needs:
 416     - job: gromacs:gcc-7:release:configure
 417       artifacts: true
 418
 419 gromacs:gcc-7-simd-sse41:build:
 420   extends:
 421     - .gromacs:base:build
 422     - .use-ccache
 423     - .variables:default
 424     - .use-gcc7
 425     - .rules:not-for-release
 426   needs:
 427     - job: simple-build
 428       artifacts: false
 429     - job: gromacs:gcc-7-simd-sse41:configure
 430       artifacts: true
 431
 432 gromacs:gcc-7-double:build:
 433   extends:
 434     - .gromacs:base:build
 435     - .use-ccache
 436     - .variables:default
 437     - .use-gcc7
 438     - .rules:not-for-release
 439   needs:
 440     - job: simple-build
 441       artifacts: false
 442     - job: gromacs:gcc-7-double:configure
 443       artifacts: true
 444
 445 gromacs:gcc-7-double:release:build:
 446   extends:
 447     - .gromacs:base:build
 448     - .use-ccache
 449     - .variables:default
 450     - .use-gcc7
 451     - .rules:nightly-only-for-release
 452   stage: release-build
 453   variables:
 454     BUILD_DIR: release-builds-gcc
 455   needs:
 456     - job: gromacs:gcc-7-double:release:configure
 457       artifacts: true
 458
 459 gromacs:gcc-8:build:
 460   extends:
 461     - .gromacs:base:build
 462     - .use-ccache
 463     - .variables:default
 464     - .use-gcc8
 465     - .rules:not-for-release
 466   needs:
 467     - job: simple-build
 468       artifacts: false
 469     - job: gromacs:gcc-8:configure
 470       artifacts: true
 471
 472 gromacs:gcc-8:release:build:
 473   extends:
 474     - .gromacs:base:build
 475     - .use-ccache
 476     - .variables:default
 477     - .use-gcc8
 478     - .rules:nightly-only-for-release
 479   stage: release-build
 480   variables:
 481     BUILD_DIR: release-builds-gcc
 482   needs:
 483     - job: gromacs:gcc-8:release:configure
 484       artifacts: true
 485
 486 gromacs:gcc-8-cuda-10.2:build:
 487   extends:
 488     - .gromacs:base:build
 489     - .use-ccache
 490     - .variables:default
 491     - .use-cuda
 492     - .use-gcc8:cuda-10.2
 493     - .rules:not-for-release
 494   variables:
 495     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 496   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 497   needs:
 498     - job: simple-build
 499       artifacts: false
 500     - job: gromacs:gcc-8-cuda-10.2:configure
 501       artifacts: true
 502
 503 gromacs:clang-6:build:
 504   extends:
 505     - .gromacs:base:build
 506     - .use-ccache
 507     - .variables:default
 508     - .use-clang6
 509     - .rules:not-for-release
 510   needs:
 511     - job: simple-build
 512       artifacts: false
 513     - job: gromacs:clang-6:configure
 514       artifacts: true
 515
 516 gromacs:clang-7:build:
 517   extends:
 518     - .gromacs:base:build
 519     - .use-ccache
 520     - .variables:default
 521     - .use-clang7
 522     - .rules:not-for-release
 523   needs:
 524     - job: simple-build
 525       artifacts: false
 526     - job: gromacs:clang-7:configure
 527       artifacts: true
 528
 529 gromacs:clang-7:release:build:
 530   extends:
 531     - .gromacs:base:build
 532     - .use-ccache
 533     - .variables:default
 534     - .use-clang7
 535     - .rules:nightly-only-for-release
 536   stage: release-build
 537   variables:
 538     BUILD_DIR: release-builds-clang
 539   needs:
 540     - job: gromacs:clang-7:release:configure
 541       artifacts: true
 542
 543 gromacs:clang-8:build:
 544   extends:
 545     - .gromacs:base:build
 546     - .use-ccache
 547     - .variables:default
 548     - .use-clang8
 549     - .rules:not-for-release
 550   needs:
 551     - job: simple-build
 552       artifacts: false
 553     - job: gromacs:clang-8:configure
 554       artifacts: true
 555
 556 gromacs:clang-8:release:build:
 557   extends:
 558     - .gromacs:base:build
 559     - .use-ccache
 560     - .variables:default
 561     - .use-clang8
 562     - .rules:nightly-only-for-release
 563   stage: release-build
 564   variables:
 565     BUILD_DIR: release-builds-clang
 566   needs:
 567     - job: gromacs:clang-8:release:configure
 568       artifacts: true
 569
 570 # Jobs running during test stage
 571
 572 .gromacs:base:test:
 573   extends:
 574     - .variables:default
 575   variables:
 576     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 577     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 578     REGRESSIONTEST_PME_RANK_NUMBER: 1
 579     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 580     REGRESSIONTEST_DOUBLE: ""
 581   stage: test
 582   retry:
 583     max: 2
 584   script:
 585     - cd $BUILD_DIR
 586     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
 587     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 588       ctestLog.log | tee ctestErrors.log
 589     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
 590     - if [ -s ctestErrors.log ] ; then
 591       echo "Error during running ctest";
 592       exit 1;
 593       fi
 594     - cd ..
 595     - tar xzf gmx-regressiontests.tar.gz
 596     - source $INSTALL_DIR/bin/GMXRC
 597     - cd regressiontests
 598     - 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"
 599     - 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
 600   artifacts:
 601     reports:
 602       junit: $BUILD_DIR/JUnitTestResults.xml
 603     paths:
 604       - $BUILD_DIR/Testing
 605       - $BUILD_DIR/tests
 606       - regressiontests
 607     when: always
 608     expire_in: 1 week
 609
 610 gromacs:gcc-7:test:
 611   extends:
 612     - .gromacs:base:test
 613     - .use-gcc7
 614     - .rules:not-for-release
 615   needs:
 616     - job: simple-build
 617       artifacts: false
 618     - job: gromacs:gcc-7:build
 619     - job: regressiontests:prepare
 620
 621 gromacs:gcc-7:release:test:
 622   extends:
 623     - .gromacs:base:test
 624     - .use-gcc7
 625     - .rules:nightly-only-for-release
 626   stage: release-tests
 627   variables:
 628     BUILD_DIR: release-builds-gcc
 629   needs:
 630     - job: gromacs:gcc-7:release:configure
 631       artifacts: true
 632     - job: gromacs:gcc-7:release:build
 633       artifacts: true
 634     - job: regressiontests:package
 635
 636 gromacs:gcc-7-simd-sse41:test:
 637   extends:
 638     - .gromacs:base:test
 639     - .use-gcc7
 640     - .rules:not-for-release
 641   needs:
 642     - job: simple-build
 643       artifacts: false
 644     - job: gromacs:gcc-7-simd-sse41:build
 645     - job: regressiontests:prepare
 646
 647 gromacs:gcc-7-double:test:
 648   extends:
 649     - .gromacs:base:test
 650     - .use-gcc7
 651     - .rules:not-for-release
 652   variables:
 653     REGRESSIONTEST_DOUBLE: "-double"
 654   needs:
 655     - job: simple-build
 656       artifacts: false
 657     - job: gromacs:gcc-7-double:build
 658     - job: regressiontests:prepare
 659
 660 gromacs:gcc-7-double:release:test:
 661   extends:
 662     - .gromacs:base:test
 663     - .use-gcc7
 664     - .rules:nightly-only-for-release
 665   stage: release-tests
 666   variables:
 667     BUILD_DIR: release-builds-gcc
 668   needs:
 669     - job: gromacs:gcc-7-double:release:configure
 670       artifacts: true
 671     - job: gromacs:gcc-7-double:release:build
 672       artifacts: true
 673     - job: regressiontests:package
 674
 675 gromacs:gcc-8:test:
 676   extends:
 677     - .gromacs:base:test
 678     - .use-gcc8
 679     - .rules:not-for-release
 680   needs:
 681     - job: simple-build
 682       artifacts: false
 683     - job: gromacs:gcc-8:build
 684     - job: regressiontests:prepare
 685
 686 gromacs:gcc-8:release:test:
 687   extends:
 688     - .gromacs:base:test
 689     - .use-gcc8
 690     - .rules:nightly-only-for-release
 691   stage: release-tests
 692   variables:
 693     BUILD_DIR: release-builds-gcc
 694   needs:
 695     - job: gromacs:gcc-8:release:configure
 696       artifacts: true
 697     - job: gromacs:gcc-8:release:build
 698       artifacts: true
 699     - job: regressiontests:package
 700
 701 gromacs:gcc-8-cuda-10.2:test:
 702   extends:
 703     - .gromacs:base:test
 704     - .use-cuda
 705     - .use-gcc8:cuda-10.2
 706     - .rules:not-for-release
 707   variables:
 708     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 709     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 710     REGRESSIONTEST_PME_RANK_NUMBER: 0
 711     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 712     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 713     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 714   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 715   needs:
 716     - job: simple-build
 717       artifacts: false
 718     - job: gromacs:gcc-8-cuda-10.2:build
 719     - job: regressiontests:prepare
 720
 721 gromacs:clang-6:test:
 722   extends:
 723     - .gromacs:base:test
 724     - .use-clang6
 725     - .rules:not-for-release
 726   variables:
 727     REGRESSIONTEST_OMP_RANK_NUMBER: 0
 728   needs:
 729     - job: simple-build
 730       artifacts: false
 731     - job: gromacs:clang-6:build
 732     - job: regressiontests:prepare
 733
 734 gromacs:clang-7:test:
 735   extends:
 736     - .gromacs:base:test
 737     - .use-clang7
 738     - .rules:not-for-release
 739   needs:
 740     - job: simple-build
 741       artifacts: false
 742     - job: gromacs:clang-7:build
 743     - job: regressiontests:prepare
 744
 745 gromacs:clang-7:release:test:
 746   extends:
 747     - .gromacs:base:test
 748     - .use-clang7
 749     - .rules:nightly-only-for-release
 750   stage: release-tests
 751   variables:
 752     BUILD_DIR: release-builds-clang
 753   needs:
 754     - job: gromacs:clang-7:release:configure
 755       artifacts: true
 756     - job: gromacs:clang-7:release:build
 757       artifacts: true
 758     - job: regressiontests:package
 759
 760 gromacs:clang-8:test:
 761   extends:
 762     - .gromacs:base:test
 763     - .use-clang8
 764     - .rules:not-for-release
 765   needs:
 766     - job: simple-build
 767       artifacts: false
 768     - job: gromacs:clang-8:build
 769     - job: regressiontests:prepare
 770
 771 gromacs:clang-8:release:test:
 772   extends:
 773     - .gromacs:base:test
 774     - .use-clang8
 775     - .rules:nightly-only-for-release
 776   stage: release-tests
 777   variables:
 778     BUILD_DIR: release-builds-clang
 779   needs:
 780     - job: gromacs:clang-8:release:configure
 781       artifacts: true
 782     - job: gromacs:clang-8:release:build
 783       artifacts: true
 784     - job: regressiontests:package