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   tags: []
  13   variables:
  14     KUBERNETES_CPU_LIMIT: 8
  15     KUBERNETES_CPU_REQUEST: 4
  16     KUBERNETES_MEMORY_LIMIT: 8Gi
  17     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
  18     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  19     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  20     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  21     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  22     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
  23     COMPILER_MAJOR_VERSION: 9
  24     BUILD_DIR: simple-build
  25   script:
  26     - 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   stage: configure-build
  86   cache: {}
  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       - $BUILD_DIR
 133
 134 .gromacs:base:release:configure:
 135   extends:
 136     - .variables:default
 137   stage: release-configure
 138   cache: {}
 139   variables:
 140     KUBERNETES_CPU_LIMIT: 1
 141     KUBERNETES_CPU_REQUEST: 1
 142     KUBERNETES_MEMORY_LIMIT: 2Gi
 143     CMAKE_COMPILER_SCRIPT: ""
 144     CMAKE_EXTRA_OPTIONS: ""
 145     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 146     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 147     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 148     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 149     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 150     CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
 151     RELEASE_BUILD_DIR: release-builds
 152     RELEASE_SOURCE: release-source-from-tarball
 153     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
 154   script:
 155     - VERSION=`cat version.json |
 156       python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
 157     - if [[ $GROMACS_RELEASE != "true" ]] ; then
 158       VERSION=$VERSION-dev ;
 159       fi
 160     - SOURCENAME=gromacs-$VERSION
 161     - SOURCETARBALL=$SOURCENAME.tar.gz
 162     - REGTESTNAME=regressiontests-$VERSION
 163     - REGTESTTARBALL=$REGTESTNAME.tar.gz
 164     - echo "$SOURCETARBALL"
 165     - echo "$REGTESTTARBALL"
 166     - RELEASE_TARBALLS=release-tarballs
 167     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
 168     - mv $SOURCETARBALL $RELEASE_TARBALLS
 169     - mv $REGTESTTARBALL $RELEASE_TARBALLS
 170     - cd $RELEASE_TARBALLS
 171     # We rename the source and regressiontest directories
 172     # to have names for them that don't change for different versions.
 173     - tar -xf $SOURCETARBALL
 174     - mv $SOURCENAME ../$RELEASE_SOURCE
 175     - tar -xf $REGTESTTARBALL
 176     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
 177     - rm $SOURCETARBALL $REGTESTTARBALL
 178     - cd ..
 179     - echo $CMAKE_COMPILER_SCRIPT
 180     - echo $CMAKE_EXTRA_OPTIONS
 181     - echo $CMAKE_SIMD_OPTIONS
 182     - echo $CMAKE_GPU_OPTIONS
 183     - echo $CMAKE_MPI_OPTIONS
 184     - echo $CMAKE_PRECISION_OPTIONS
 185     - echo $CMAKE_BUILD_TYPE_OPTIONS
 186     - echo $CMAKE_GMXAPI_OPTIONS
 187     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
 188       echo "Cleaning up build directory" ;
 189       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
 190       else
 191       echo "Preparing new build directory" ;
 192       mkdir $RELEASE_BUILD_DIR ;
 193       fi
 194     - cd $RELEASE_BUILD_DIR
 195     - cmake ../$RELEASE_SOURCE/
 196       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 197       $CMAKE_COMPILER_SCRIPT
 198       $CMAKE_EXTRA_OPTIONS
 199       $CMAKE_SIMD_OPTIONS
 200       $CMAKE_MPI_OPTIONS
 201       $CMAKE_PRECISION_OPTIONS
 202       $CMAKE_BUILD_TYPE_OPTIONS
 203       $CMAKE_GPU_OPTIONS
 204       $CMAKE_GMXAPI_OPTIONS
 205       $CMAKE_REGRESSIONTEST_OPTIONS
 206       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR
 207       2>&1 | tee cmakeLog.log
 208     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 209     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 210     - cd ..
 211   artifacts:
 212     when: always
 213     paths:
 214       - $RELEASE_BUILD_DIR
 215       - $RELEASE_REGRESSIONTESTS
 216       - $RELEASE_SOURCE
 217
 218 # Templates for configuration stage
 219
 220 gromacs:gcc-7:configure:
 221   extends:
 222     - .gromacs:base:configure
 223     - .use-gcc:base
 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_GPU_OPTIONS: "-DGMX_GPU=ON -DGMX_USE_OPENCL=ON"
 229     COMPILER_MAJOR_VERSION: 7
 230   dependencies: []
 231
 232 gromacs:gcc-8:configure:
 233   extends:
 234     - .gromacs:base:configure
 235     - .use-gcc:base
 236     - .use-opencl
 237     - .rules:merge-requests
 238   image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
 239   dependencies: []
 240   variables:
 241     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 242     COMPILER_MAJOR_VERSION: 8
 243     CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
 244
 245 gromacs:clang-TSAN:configure:
 246   extends:
 247     - .gromacs:base:configure
 248     - .use-clang:base
 249     - .rules:merge-requests
 250   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 251   dependencies: []
 252   variables:
 253     COMPILER_MAJOR_VERSION: 8
 254     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
 255
 256 gromacs:clang-8:configure:
 257   extends:
 258     - .gromacs:base:configure
 259     - .use-clang:base
 260     - .rules:merge-requests
 261   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 262   dependencies: []
 263   variables:
 264     COMPILER_MAJOR_VERSION: 8
 265
 266 gromacs:clang-9:configure:
 267   extends:
 268    - .gromacs:base:configure
 269    - .use-clang:base
 270    - .rules:merge-requests
 271   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 272   variables:
 273     COMPILER_MAJOR_VERSION: 9
 274     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 275   dependencies: []
 276
 277 gromacs:clang-static-analyzer:configure:
 278   extends:
 279     - .gromacs:base:configure
 280     - .use-clang:base
 281     - .rules:merge-requests
 282   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 283   dependencies: []
 284   variables:
 285      CMAKE_COMPILER_SCRIPT: "-DCMAKE_CXX_COMPILER=/usr/local/libexec/c++-analyzer -DCMAKE_C_COMPILER=gcc"
 286      CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_ANALYZER=ON -DGMX_OPENMP=OFF -DGMX_USE_RDTSCP=OFF -DGMX_FFT_LIBRARY=fftpack -DGMX_DEVELOPER_BUILD=ON"
 287      CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
 288
 289 gromacs:clang-ASAN:configure:
 290   extends:
 291     - .gromacs:base:configure
 292     - .use-clang:base
 293     - .rules:merge-requests
 294   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 295   dependencies: []
 296   variables:
 297     COMPILER_MAJOR_VERSION: 8
 298     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=ASAN"
 299
 300 gromacs:gcc-8:release:configure:
 301   extends:
 302     - .gromacs:base:release:configure
 303     - .use-gcc:base
 304     - .use-mpi
 305     - .use-cuda
 306     - .rules:nightly-only-for-release
 307   image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
 308   variables:
 309     COMPILER_MAJOR_VERSION: 8
 310     RELEASE_BUILD_DIR: release-builds-gcc
 311     CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
 312     CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithDebug"
 313     CMAKE_REGRESSIONTEST_OPTIONS: ""
 314   dependencies:
 315     - archive:package
 316     - regressiontests:package
 317     - prepare-release-version
 318
 319 gromacs:gcc-7:release:configure:
 320   extends:
 321     - .gromacs:base:release:configure
 322     - .use-gcc:base
 323     - .rules:nightly-only-for-release
 324   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
 325   variables:
 326     COMPILER_MAJOR_VERSION: 7
 327     RELEASE_BUILD_DIR: release-builds-gcc
 328     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 329   dependencies:
 330     - archive:package
 331     - regressiontests:package
 332     - prepare-release-version
 333
 334 gromacs:clang-9:release:configure:
 335   extends:
 336     - .gromacs:base:release:configure
 337     - .use-clang:base
 338     - .use-mpi
 339     - .rules:nightly-only-for-release
 340   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 341   variables:
 342     COMPILER_MAJOR_VERSION: 9
 343     RELEASE_BUILD_DIR: release-builds-clang
 344     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
 345     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 346   dependencies:
 347     - archive:package
 348     - regressiontests:package
 349     - prepare-release-version
 350
 351 gromacs:clang-8:release:configure:
 352   extends:
 353     - .gromacs:base:release:configure
 354     - .use-clang:base
 355     - .use-cuda
 356     - .rules:nightly-only-for-release
 357   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
 358   variables:
 359     COMPILER_MAJOR_VERSION: 8
 360     RELEASE_BUILD_DIR: release-builds-clang
 361     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithDebug"
 362
 363 # Jobs running during build stage
 364
 365 .gromacs:base:build:
 366   stage: build
 367   script:
 368     - cd $BUILD_DIR
 369     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 370     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
 371     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 372       | grep -v "CMake" | tee buildErrors.log || true
 373     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 374     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
 375     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 376     - cd ..
 377   artifacts:
 378     when: always
 379     paths:
 380       - $BUILD_DIR
 381       - $INSTALL_DIR/
 382
 383 .gromacs:static-analyzer-build:
 384   stage: build
 385   script:
 386     - cd $BUILD_DIR
 387     - scan-build -o scan_html cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 388     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
 389       | grep -v "CMake" | tee buildErrors.log || true
 390     - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
 391     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 392     - cd ..
 393   artifacts:
 394     when: always
 395     paths:
 396       - $BUILD_DIR/scan_html
 397
 398 gromacs:gcc-7:build:
 399   extends:
 400     - .variables:default
 401     - .gromacs:base:build
 402     - .before_script:default
 403     - .use-ccache
 404     - .rules:merge-requests
 405   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
 406   needs:
 407     - job: gromacs:gcc-7:configure
 408       artifacts: true
 409
 410 gromacs:gcc-8:build:
 411   extends:
 412     - .variables:default
 413     - .gromacs:base:build
 414     - .before_script:default
 415     - .use-ccache
 416     - .rules:merge-requests
 417   image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
 418   needs:
 419     - job: gromacs:gcc-8:configure
 420
 421 gromacs:clang-TSAN:build:
 422   extends:
 423     - .variables:default
 424     - .gromacs:base:build
 425     - .use-clang:base
 426     - .use-ccache
 427     - .rules:merge-requests
 428   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 429   needs:
 430     - job: gromacs:clang-TSAN:configure
 431
 432 gromacs:clang-ASAN:build:
 433   extends:
 434     - .variables:default
 435     - .gromacs:base:build
 436     - .use-clang:base
 437     - .use-ccache
 438     - .rules:merge-requests
 439   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 440   needs:
 441     - job: gromacs:clang-ASAN:configure
 442
 443 gromacs:clang-static-analyzer:build:
 444   extends:
 445     - .variables:default
 446     - .gromacs:static-analyzer-build
 447     - .use-clang:base
 448     - .use-ccache
 449     - .rules:merge-requests
 450   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 451   needs:
 452     - job: gromacs:clang-static-analyzer:configure
 453
 454 gromacs:clang-8:build:
 455   extends:
 456     - .variables:default
 457     - .gromacs:base:build
 458     - .before_script:default
 459     - .use-ccache
 460     - .rules:merge-requests
 461   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 462   needs:
 463     - job: gromacs:clang-8:configure
 464
 465 gromacs:clang-9:build:
 466   extends:
 467     - .variables:default
 468     - .gromacs:base:build
 469     - .before_script:default
 470     - .use-ccache
 471     - .rules:merge-requests
 472   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 473   needs:
 474     - job: gromacs:clang-9:configure
 475
 476 gromacs:gcc-8:release:build:
 477   extends:
 478     - .variables:default
 479     - .gromacs:base:build
 480     - .before_script:default
 481     - .use-ccache
 482     - .rules:nightly-only-for-release
 483   stage: release-build
 484   variables:
 485     BUILD_DIR: release-builds-gcc
 486   image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
 487   needs:
 488     - job: gromacs:gcc-8:release:configure
 489
 490 gromacs:gcc-7:release:build:
 491   extends:
 492     - .variables:default
 493     - .gromacs:base:build
 494     - .before_script:default
 495     - .use-ccache
 496     - .rules:nightly-only-for-release
 497   stage: release-build
 498   variables:
 499     BUILD_DIR: release-builds-gcc
 500   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
 501   needs:
 502     - job: gromacs:gcc-7:release:configure
 503
 504 gromacs:clang-9:release:build:
 505   extends:
 506     - .variables:default
 507     - .gromacs:base:build
 508     - .before_script:default
 509     - .use-ccache
 510     - .rules:nightly-only-for-release
 511   stage: release-build
 512   variables:
 513     BUILD_DIR: release-builds-clang
 514   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 515   needs:
 516     - job: gromacs:clang-9:release:configure
 517
 518 gromacs:clang-8:release:build:
 519   extends:
 520     - .variables:default
 521     - .gromacs:base:build
 522     - .before_script:default
 523     - .use-ccache
 524     - .rules:nightly-only-for-release
 525   stage: release-build
 526   variables:
 527     BUILD_DIR: release-builds-clang
 528   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
 529   needs:
 530     - job: gromacs:clang-8:release:configure
 531
 532 # Jobs running during test stage
 533
 534 .gromacs:base:test:
 535   extends:
 536     - .variables:default
 537   stage: test
 538   cache: {}
 539   retry:
 540     max: 1
 541   variables:
 542     CTEST_RUN_MODE: "ExperimentalTest"
 543   script:
 544     - cd $BUILD_DIR
 545     # Needed to run MPI enabled code in the docker images, until we set up different users
 546     - export OMPI_ALLOW_RUN_AS_ROOT=1
 547     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 548     - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
 549     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 550       ctestLog.log | tee ctestErrors.log
 551     - if [ $CTEST_RUN_MODE == "ExperimentalTest" ] ; then
 552       xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml;
 553       else
 554       touch JUnitTestResults.xml;
 555       fi
 556     - if [ -s ctestErrors.log ] ; then
 557       echo "Error during running ctest";
 558       exit 1;
 559       fi
 560     - cd ..
 561   artifacts:
 562     reports:
 563       junit: $BUILD_DIR/JUnitTestResults.xml
 564     paths:
 565       - $BUILD_DIR/Testing
 566       - $BUILD_DIR/tests
 567     when: always
 568     expire_in: 1 week
 569
 570 .gromacs:base:regressiontest:
 571   extends:
 572     - .variables:default
 573   variables:
 574     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 575     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 576     REGRESSIONTEST_PME_RANK_NUMBER: 1
 577     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 578     REGRESSIONTEST_DOUBLE: ""
 579     REGRESSIONTEST_PARALLEL: "-nt"
 580   stage: test
 581   cache: {}
 582   retry:
 583     max: 1
 584   script:
 585     # This should go away once we are able to run ASAN on mdrun
 586     - export ASAN_OPTIONS="detect_leaks=0"
 587     # Needed to run MPI enabled code in the docker images, until we set up different users
 588     - export OMPI_ALLOW_RUN_AS_ROOT=1
 589     - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
 590     - tar xzf gmx-regressiontests.tar.gz
 591     - source $INSTALL_DIR/bin/GMXRC
 592     - cd regressiontests
 593     - 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
 594   artifacts:
 595     reports:
 596       junit: regressiontests/gmxtest.xml
 597     when: always
 598     expire_in: 1 week
 599
 600 gromacs:gcc-7:test:
 601   extends:
 602     - .gromacs:base:test
 603     - .rules:merge-requests
 604   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
 605   variables:
 606     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 607     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 608   needs:
 609     - job: gromacs:gcc-7:build
 610
 611 gromacs:gcc-8:test:
 612   extends:
 613     - .gromacs:base:test
 614     - .rules:merge-requests
 615   image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
 616   variables:
 617     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 618     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 619   needs:
 620     - job: gromacs:gcc-8:build
 621
 622 gromacs:clang-8:test:
 623   extends:
 624     - .gromacs:base:test
 625     - .rules:merge-requests
 626   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 627   needs:
 628     - job: gromacs:clang-8:build
 629
 630 gromacs:clang-TSAN:test:
 631   extends:
 632     - .gromacs:base:test
 633     - .rules:merge-requests
 634   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 635   needs:
 636     - job: gromacs:clang-TSAN:build
 637
 638 gromacs:clang-ASAN:test:
 639   extends:
 640     - .gromacs:base:test
 641     - .use-clang:base
 642     - .rules:merge-requests
 643   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 644   variables:
 645     CTEST_RUN_MODE: "ExperimentalMemCheck"
 646   needs:
 647     - job: gromacs:clang-ASAN:build
 648
 649 gromacs:clang-9:test:
 650   extends:
 651     - .gromacs:base:test
 652     - .rules:merge-requests
 653   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 654   needs:
 655     - job: gromacs:clang-9:build
 656
 657 gromacs:gcc-7:regressiontest:
 658   extends:
 659     - .gromacs:base:regressiontest
 660     - .rules:merge-requests
 661   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
 662   variables:
 663     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
 664     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 665     REGRESSIONTEST_PME_RANK_NUMBER: 0
 666     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 667     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 668   needs:
 669     - job: gromacs:gcc-7:build
 670     - job: regressiontests:prepare
 671
 672 gromacs:gcc-8:regressiontest:
 673   extends:
 674     - .gromacs:base:regressiontest
 675     - .rules:merge-requests
 676   image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
 677   variables:
 678     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 679     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 680     REGRESSIONTEST_PME_RANK_NUMBER: 0
 681     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 682     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 683   needs:
 684     - job: gromacs:gcc-8:build
 685     - job: regressiontests:prepare
 686
 687 gromacs:clang-8:regressiontest:
 688   extends:
 689     - .gromacs:base:regressiontest
 690     - .rules:merge-requests
 691   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
 692   needs:
 693     - job: gromacs:clang-8:build
 694     - job: regressiontests:prepare
 695
 696 gromacs:clang-TSAN:regressiontest:
 697   extends:
 698     - .gromacs:base:regressiontest
 699     - .rules:merge-requests
 700   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 701   needs:
 702     - job: gromacs:clang-TSAN:build
 703     - job: regressiontests:prepare
 704
 705 gromacs:clang-ASAN:regressiontest:
 706   extends:
 707     - .gromacs:base:regressiontest
 708     - .use-clang:base
 709     - .rules:merge-requests
 710   image: gromacs/cmake-3.13.0-llvm-8-tsan:master
 711   needs:
 712     - job: gromacs:clang-ASAN:build
 713     - job: regressiontests:prepare
 714
 715 gromacs:clang-9:regressiontest:
 716   extends:
 717     - .gromacs:base:regressiontest
 718     - .rules:merge-requests
 719   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 720   variables:
 721     REGRESSIONTEST_DOUBLE: "-double"
 722   needs:
 723     - job: gromacs:clang-9:build
 724     - job: regressiontests:prepare
 725
 726 gromacs:gcc-8:release:test:
 727   extends:
 728     - .gromacs:base:test
 729     - .rules:nightly-only-for-release
 730   stage: release-tests
 731   image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
 732   variables:
 733     BUILD_DIR: release-builds-gcc
 734   needs:
 735     - job: gromacs:gcc-8:release:configure
 736     - job: gromacs:gcc-8:release:build
 737
 738 gromacs:gcc-7:release:test:
 739   extends:
 740     - .gromacs:base:test
 741     - .rules:nightly-only-for-release
 742   stage: release-tests
 743   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
 744   variables:
 745     BUILD_DIR: release-builds-gcc
 746   needs:
 747     - job: gromacs:gcc-7:release:configure
 748     - job: gromacs:gcc-7:release:build
 749
 750 gromacs:clang-9:release:test:
 751   extends:
 752     - .gromacs:base:test
 753     - .rules:nightly-only-for-release
 754   stage: release-tests
 755   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 756   variables:
 757     BUILD_DIR: release-builds-clang
 758   needs:
 759     - job: gromacs:clang-9:release:configure
 760     - job: gromacs:clang-9:release:build
 761
 762 gromacs:clang-8:release:test:
 763   extends:
 764     - .gromacs:base:test
 765     - .rules:nightly-only-for-release
 766   stage: release-tests
 767   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
 768   variables:
 769     BUILD_DIR: release-builds-clang
 770   needs:
 771     - job: gromacs:clang-8:release:configure
 772     - job: gromacs:clang-8:release:build
 773
 774 gromacs:gcc-7:release:regressiontest:
 775   extends:
 776     - .gromacs:base:regressiontest
 777     - .rules:nightly-only-for-release
 778   stage: release-tests
 779   image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
 780   variables:
 781     BUILD_DIR: release-builds-gcc
 782   needs:
 783     - job: gromacs:gcc-7:release:build
 784     - job: regressiontests:package
 785
 786 gromacs:clang-9:release:regressiontest:
 787   extends:
 788     - .gromacs:base:regressiontest
 789     - .rules:nightly-only-for-release
 790   stage: release-tests
 791   image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
 792   variables:
 793     BUILD_DIR: release-builds-clang
 794     REGRESSIONTEST_DOUBLE: "-double"
 795     REGRESSIONTEST_PARALLEL: "-np"
 796   needs:
 797     - job: gromacs:clang-9:release:build
 798     - job: regressiontests:package
 799
 800 gromacs:clang-8:release:regressiontest:
 801   extends:
 802     - .gromacs:base:regressiontest
 803     - .rules:nightly-only-for-release
 804   stage: release-tests
 805   image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
 806   variables:
 807     BUILD_DIR: release-builds-clang
 808     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 809     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 810     REGRESSIONTEST_PME_RANK_NUMBER: 0
 811     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 812     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 813
 814   needs:
 815     - job: gromacs:clang-8:release:build
 816     - job: regressiontests:package
 817