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   stage: pre-build
  10   variables:
  11     KUBERNETES_CPU_LIMIT: 8
  12     KUBERNETES_CPU_REQUEST: 4
  13     KUBERNETES_MEMORY_LIMIT: 8Gi
  14     CMAKE_COMPILER_SCRIPT: ""
  15     CMAKE_EXTRA_OPTIONS: ""
  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     BUILD_DIR: simple-build
  23   only:
  24     refs:
  25       - web
  26       - pushes
  27       - schedules
  28       - merge_requests
  29   except:
  30     variables:
  31       - $GROMACS_RELEASE
  32   script:
  33     - echo $CMAKE_COMPILER_SCRIPT
  34     - echo $CMAKE_EXTRA_OPTIONS
  35     - echo $CMAKE_SIMD_OPTIONS
  36     - echo $CMAKE_GPU_OPTIONS
  37     - echo $CMAKE_MPI_OPTIONS
  38     - echo $CMAKE_PRECISION_OPTIONS
  39     - echo $CMAKE_BUILD_TYPE_OPTIONS
  40     - echo $CMAKE_GMXAPI_OPTIONS
  41     - if [[ -d $BUILD_DIR ]] ; then
  42       echo "Cleaning up build directory" ;
  43       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
  44       else
  45       echo "Preparing new build directory" ;
  46       mkdir $BUILD_DIR ;
  47       fi
  48     - cd $BUILD_DIR
  49     - cmake ..
  50       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
  51       $CMAKE_COMPILER_SCRIPT
  52       $CMAKE_EXTRA_OPTIONS
  53       $CMAKE_SIMD_OPTIONS
  54       $CMAKE_MPI_OPTIONS
  55       $CMAKE_PRECISION_OPTIONS
  56       $CMAKE_BUILD_TYPE_OPTIONS
  57       $CMAKE_GPU_OPTIONS
  58       $CMAKE_GMXAPI_OPTIONS
  59       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
  60       2>&1 | tee cmakeLog.log
  61     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
  62     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
  63     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
  64     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
  65     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
  66       | grep -v "CMake" | tee buildErrors.log || true
  67     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
  68     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
  69     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
  70     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
  71     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
  72       ctestLog.log | tee ctestErrors.log
  73     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
  74     - if [ -s ctestErrors.log ] ; then
  75       echo "Error during running ctest";
  76       exit 1;
  77       fi
  78     - cd ..
  79   artifacts:
  80     reports:
  81       junit: $BUILD_DIR/JUnitTestResults.xml
  82     paths:
  83       - $BUILD_DIR/*log
  84     when: always
  85     expire_in: 1 week
  86
  87 # Jobs running in first pre-build stage
  88
  89 .gromacs:base:configure:
  90   extends:
  91     - .variables:default
  92   cache: {}
  93   stage: configure-build
  94   only:
  95     refs:
  96       - web
  97       - pushes
  98       - schedules
  99       - merge_requests
 100   variables:
 101     KUBERNETES_CPU_LIMIT: 1
 102     KUBERNETES_CPU_REQUEST: 1
 103     KUBERNETES_MEMORY_LIMIT: 2Gi
 104     CMAKE_COMPILER_SCRIPT: ""
 105     CMAKE_EXTRA_OPTIONS: ""
 106     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 107     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 108     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 109     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
 110     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 111     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 112   script:
 113     - echo $CMAKE_COMPILER_SCRIPT
 114     - echo $CMAKE_EXTRA_OPTIONS
 115     - echo $CMAKE_SIMD_OPTIONS
 116     - echo $CMAKE_GPU_OPTIONS
 117     - echo $CMAKE_MPI_OPTIONS
 118     - echo $CMAKE_PRECISION_OPTIONS
 119     - echo $CMAKE_BUILD_TYPE_OPTIONS
 120     - echo $CMAKE_GMXAPI_OPTIONS
 121     - if [[ -d $BUILD_DIR ]] ; then
 122       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
 123       else
 124       echo "Preparing new build directory" ;
 125       mkdir $BUILD_DIR ;
 126       fi
 127     - cd $BUILD_DIR
 128     - cmake ..
 129       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 130       $CMAKE_COMPILER_SCRIPT
 131       $CMAKE_EXTRA_OPTIONS
 132       $CMAKE_SIMD_OPTIONS
 133       $CMAKE_MPI_OPTIONS
 134       $CMAKE_PRECISION_OPTIONS
 135       $CMAKE_BUILD_TYPE_OPTIONS
 136       $CMAKE_GPU_OPTIONS
 137       $CMAKE_GMXAPI_OPTIONS
 138       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 139       2>&1 | tee cmakeLog.log
 140     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 141     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 142     - cd ..
 143   artifacts:
 144     when: always
 145     paths:
 146       - $BUILD_DIR
 147
 148 .gromacs:base:release:configure:
 149   extends:
 150     - .variables:default
 151   cache: {}
 152   stage: release-configure
 153   variables:
 154     KUBERNETES_CPU_LIMIT: 1
 155     KUBERNETES_CPU_REQUEST: 1
 156     KUBERNETES_MEMORY_LIMIT: 2Gi
 157     CMAKE_COMPILER_SCRIPT: ""
 158     CMAKE_EXTRA_OPTIONS: ""
 159     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 160     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 161     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 162     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 163     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 164     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 165     RELEASE_BUILD_DIR: release-builds
 166     RELEASE_SOURCE: release-source-from-tarball
 167     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
 168   only:
 169     refs:
 170       - web
 171       - schedules
 172       - triggers
 173     variables:
 174       - $GROMACS_RELEASE
 175   script:
 176     - VERSION=`cat version.json |
 177       python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
 178     - if [[ $GROMACS_RELEASE != "true" ]] ; then
 179       VERSION=$VERSION-dev ;
 180       fi
 181     - SOURCENAME=gromacs-$VERSION
 182     - SOURCETARBALL=$SOURCENAME.tar.gz
 183     - REGTESTNAME=regressiontests-$VERSION
 184     - REGTESTTARBALL=$REGTESTNAME.tar.gz
 185     - echo "$SOURCETARBALL"
 186     - echo "$REGTESTTARBALL"
 187     - RELEASE_TARBALLS=release-tarballs
 188     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
 189     - mv $SOURCETARBALL $RELEASE_TARBALLS
 190     - mv $REGTESTTARBALL $RELEASE_TARBALLS
 191     - cd $RELEASE_TARBALLS
 192     # We rename the source and regressiontest directories
 193     # to have names for them that don't change for different versions.
 194     - tar -xf $SOURCETARBALL
 195     - mv $SOURCENAME ../$RELEASE_SOURCE
 196     - tar -xf $REGTESTTARBALL
 197     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
 198     - rm $SOURCETARBALL $REGTESTTARBALL
 199     - cd ..
 200     - echo $CMAKE_COMPILER_SCRIPT
 201     - echo $CMAKE_EXTRA_OPTIONS
 202     - echo $CMAKE_SIMD_OPTIONS
 203     - echo $CMAKE_GPU_OPTIONS
 204     - echo $CMAKE_MPI_OPTIONS
 205     - echo $CMAKE_PRECISION_OPTIONS
 206     - echo $CMAKE_BUILD_TYPE_OPTIONS
 207     - echo $CMAKE_GMXAPI_OPTIONS
 208     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
 209       echo "Cleaning up build directory" ;
 210       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
 211       else
 212       echo "Preparing new build directory" ;
 213       mkdir $RELEASE_BUILD_DIR ;
 214       fi
 215     - cd $RELEASE_BUILD_DIR
 216     - cmake ../$RELEASE_SOURCE/
 217       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 218       $CMAKE_COMPILER_SCRIPT
 219       $CMAKE_EXTRA_OPTIONS
 220       $CMAKE_SIMD_OPTIONS
 221       $CMAKE_MPI_OPTIONS
 222       $CMAKE_PRECISION_OPTIONS
 223       $CMAKE_BUILD_TYPE_OPTIONS
 224       $CMAKE_GPU_OPTIONS
 225       $CMAKE_GMXAPI_OPTIONS
 226       "-DREGRESSIONTEST_PATH=../$RELEASE_REGRESSIONTESTS"
 227       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 228       2>&1 | tee cmakeLog.log
 229     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 230     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 231     - cd ..
 232   artifacts:
 233     when: always
 234     paths:
 235       - $RELEASE_BUILD_DIR
 236       - $RELEASE_REGRESSIONTESTS
 237       - $RELEASE_SOURCE
 238
 239 # Templates for configuration stage
 240
 241 gromacs:gcc-7:configure:
 242   extends:
 243     - .gromacs:base:configure
 244     - .use-gcc7
 245   needs:
 246     - job: simple-build
 247       artifacts: false
 248   except:
 249     variables:
 250       - $GROMACS_RELEASE
 251
 252 gromacs:gcc-7:release:configure:
 253   extends:
 254     - .gromacs:base:release:configure
 255     - .use-gcc7
 256   cache: {}
 257   variables:
 258     RELEASE_BUILD_DIR: release-builds-gcc
 259   only:
 260     refs:
 261       - web
 262       - schedules
 263       - triggers
 264     variables:
 265       - $GROMACS_RELEASE
 266   dependencies:
 267     - package-archive-release
 268     - package-regressiontests-release
 269     - prepare-release-version
 270
 271 gromacs:gcc-7-simd-sse41:configure:
 272   extends:
 273     - .gromacs:base:configure
 274     - .use-gcc7
 275   needs:
 276     - job: simple-build
 277       artifacts: false
 278   variables:
 279     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 280   except:
 281     variables:
 282       - $GROMACS_RELEASE
 283
 284 gromacs:gcc-7-double:configure:
 285   extends:
 286     - .gromacs:base:configure
 287     - .use-gcc7
 288   needs:
 289     - job: simple-build
 290       artifacts: false
 291   variables:
 292     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 293   except:
 294     variables:
 295       - $GROMACS_RELEASE
 296
 297 gromacs:gcc-7-double:release:configure:
 298   extends:
 299     - .gromacs:base:release:configure
 300     - .use-gcc7
 301   cache: {}
 302   variables:
 303     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 304     RELEASE_BUILD_DIR: release-builds-gcc
 305   only:
 306     refs:
 307       - web
 308       - schedules
 309       - triggers
 310     variables:
 311       - $GROMACS_RELEASE
 312   dependencies:
 313     - package-archive-release
 314     - package-regressiontests-release
 315     - prepare-release-version
 316
 317 gromacs:gcc-7:configure-gmxapi:
 318   extends:
 319     - .gromacs:base:configure
 320     - .configure-gmxapi-template
 321     - .use-gcc7
 322   needs:
 323     - job: simple-build
 324       artifacts: false
 325   except:
 326     variables:
 327       - $GROMACS_RELEASE
 328
 329 gromacs:gcc-7:release:configure-gmxapi:
 330   extends:
 331     - .gromacs:base:release:configure
 332     - .configure-gmxapi-template
 333     - .use-gcc7
 334   cache: {}
 335   variables:
 336     RELEASE_BUILD_DIR: release-builds-gcc
 337   only:
 338     refs:
 339       - web
 340       - schedules
 341       - triggers
 342     variables:
 343       - $GROMACS_RELEASE
 344   dependencies:
 345     - package-archive-release
 346     - package-regressiontests-release
 347     - prepare-release-version
 348
 349 gromacs:gcc-8:configure:
 350   extends:
 351     - .gromacs:base:configure
 352     - .use-gcc8
 353   needs:
 354     - job: simple-build
 355       artifacts: false
 356   except:
 357     variables:
 358       - $GROMACS_RELEASE
 359
 360 gromacs:gcc-8:release:configure:
 361   extends:
 362     - .gromacs:base:release:configure
 363     - .use-gcc8
 364   cache: {}
 365   variables:
 366     RELEASE_BUILD_DIR: release-builds-gcc
 367   only:
 368     refs:
 369       - web
 370       - schedules
 371       - triggers
 372     variables:
 373       - $GROMACS_RELEASE
 374   dependencies:
 375     - package-archive-release
 376     - package-regressiontests-release
 377     - prepare-release-version
 378
 379 gromacs:gcc-8-cuda-10.2:configure:
 380   extends:
 381     - .gromacs:base:configure
 382     - .use-cuda
 383     - .use-gcc8:cuda-10.2
 384   needs:
 385     - job: simple-build
 386       artifacts: false
 387   except:
 388     variables:
 389       - $GROMACS_RELEASE
 390
 391 # For version of clang before 7, we need to always provide the full version
 392 # Use something like this instead in the download script:
 393 # APT_COMPILER_VERSION=$(($COMPILER_MAJOR_VERSION < 7 ? "${COMPILER_MAJOR_VERSION}.0" : $COMPILER_MAJOR_VERSION))
 394 gromacs:clang-6:configure:
 395   extends:
 396     - .gromacs:base:configure
 397     - .use-clang6
 398   needs:
 399     - job: simple-build
 400       artifacts: false
 401   variables:
 402     COMPILER_MAJOR_VERSION: "6.0"
 403     CMAKE_MPI_OPTIONS: -DGMX_OPENMP=OFF
 404   except:
 405     variables:
 406       - $GROMACS_RELEASE
 407
 408 gromacs:clang-7:configure:
 409   extends:
 410     - .gromacs:base:configure
 411     - .use-clang7
 412   needs:
 413     - job: simple-build
 414       artifacts: false
 415   except:
 416     variables:
 417       - $GROMACS_RELEASE
 418
 419 gromacs:clang-7:release:configure:
 420   extends:
 421     - .gromacs:base:release:configure
 422     - .use-clang7
 423   cache: {}
 424   variables:
 425     RELEASE_BUILD_DIR: release-builds-clang
 426   only:
 427     refs:
 428       - web
 429       - schedules
 430       - triggers
 431     variables:
 432       - $GROMACS_RELEASE
 433   dependencies:
 434     - package-archive-release
 435     - package-regressiontests-release
 436     - prepare-release-version
 437
 438 gromacs:clang-7:configure-gmxapi:
 439   extends:
 440     - .gromacs:base:configure
 441     - .configure-gmxapi-template
 442     - .use-clang7
 443   needs:
 444     - job: simple-build
 445       artifacts: false
 446   except:
 447     variables:
 448       - $GROMACS_RELEASE
 449
 450 gromacs:clang-7:release:configure-gmxapi:
 451   extends:
 452     - .gromacs:base:release:configure
 453     - .configure-gmxapi-template
 454     - .use-clang7
 455   cache: {}
 456   variables:
 457     RELEASE_BUILD_DIR: release-builds-clang
 458   only:
 459     refs:
 460       - web
 461       - schedules
 462       - triggers
 463     variables:
 464       - $GROMACS_RELEASE
 465   dependencies:
 466     - package-archive-release
 467     - package-regressiontests-release
 468     - prepare-release-version
 469
 470 gromacs:clang-8:configure:
 471   extends:
 472     - .gromacs:base:configure
 473     - .use-clang8
 474   needs:
 475     - job: simple-build
 476       artifacts: false
 477   except:
 478     variables:
 479       - $GROMACS_RELEASE
 480
 481 gromacs:clang-8:release:configure:
 482   extends:
 483     - .gromacs:base:release:configure
 484     - .use-clang8
 485   cache: {}
 486   variables:
 487     RELEASE_BUILD_DIR: release-builds-clang
 488   only:
 489     refs:
 490       - web
 491       - schedules
 492       - triggers
 493     variables:
 494       - $GROMACS_RELEASE
 495   dependencies:
 496     - package-archive-release
 497     - package-regressiontests-release
 498     - prepare-release-version
 499
 500 # Jobs running during build stage
 501
 502 .gromacs:base:build:
 503   # Dockerfiles are from dockerhub, user eriklindahl
 504   # image in admin/dockerimages/ci-docs-py27
 505   stage: build
 506   only:
 507     refs:
 508       - web
 509       - pushes
 510       - schedules
 511       - merge_requests
 512   script:
 513     - cd $BUILD_DIR
 514     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 515     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
 516     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 517       | grep -v "CMake" | tee buildErrors.log || true
 518     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 519     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
 520     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 521     - cd ..
 522   artifacts:
 523     when: always
 524     paths:
 525       - $BUILD_DIR
 526       - $INSTALL_DIR/
 527
 528 gromacs:gcc-7:build:
 529   extends:
 530     - .gromacs:base:build
 531     - .use-ccache
 532     - .variables:default
 533     - .use-gcc7
 534   needs:
 535     - job: simple-build
 536       artifacts: false
 537     - job: gromacs:gcc-7:configure
 538       artifacts: true
 539   except:
 540     variables:
 541       - $GROMACS_RELEASE
 542
 543 gromacs:gcc-7:release:build:
 544   extends:
 545     - .gromacs:base:build
 546     - .use-ccache
 547     - .variables:default
 548     - .use-gcc7
 549   stage: release-build
 550   variables:
 551     BUILD_DIR: release-builds-gcc
 552   needs:
 553     - job: gromacs:gcc-7:release:configure
 554       artifacts: true
 555   only:
 556     refs:
 557       - web
 558       - schedules
 559       - triggers
 560     variables:
 561       - $GROMACS_RELEASE
 562
 563 gromacs:gcc-7-simd-sse41:build:
 564   extends:
 565     - .gromacs:base:build
 566     - .use-ccache
 567     - .variables:default
 568     - .use-gcc7
 569   needs:
 570     - job: simple-build
 571       artifacts: false
 572     - job: gromacs:gcc-7-simd-sse41:configure
 573       artifacts: true
 574   except:
 575     variables:
 576       - $GROMACS_RELEASE
 577
 578 gromacs:gcc-7-double:build:
 579   extends:
 580     - .gromacs:base:build
 581     - .use-ccache
 582     - .variables:default
 583     - .use-gcc7
 584   needs:
 585     - job: simple-build
 586       artifacts: false
 587     - job: gromacs:gcc-7-double:configure
 588       artifacts: true
 589   except:
 590     variables:
 591       - $GROMACS_RELEASE
 592
 593 gromacs:gcc-7:build-gmxapi:
 594   extends:
 595     - .gromacs:base:build
 596     - .use-ccache
 597     - .variables:default
 598     - .gmxapi-extra-installs
 599     - .use-gcc7
 600   needs:
 601     - job: simple-build
 602       artifacts: false
 603     - job: gromacs:gcc-7:configure-gmxapi
 604       artifacts: true
 605   except:
 606     variables:
 607       - $GROMACS_RELEASE
 608
 609 gromacs:gcc-7-double:release:build:
 610   extends:
 611     - .gromacs:base:build
 612     - .use-ccache
 613     - .variables:default
 614     - .use-gcc7
 615   stage: release-build
 616   variables:
 617     BUILD_DIR: release-builds-gcc
 618   needs:
 619     - job: gromacs:gcc-7-double:release:configure
 620       artifacts: true
 621   only:
 622     refs:
 623       - web
 624       - schedules
 625       - triggers
 626     variables:
 627       - $GROMACS_RELEASE
 628
 629 gromacs:gcc-7:release:build-gmxapi:
 630   extends:
 631     - .gromacs:base:build
 632     - .use-ccache
 633     - .variables:default
 634     - .gmxapi-extra-installs
 635     - .use-gcc7
 636   stage: release-build
 637   variables:
 638     BUILD_DIR: release-builds-gcc
 639   needs:
 640     - job: gromacs:gcc-7:release:configure-gmxapi
 641       artifacts: true
 642   only:
 643     refs:
 644       - web
 645       - schedules
 646       - triggers
 647     variables:
 648       - $GROMACS_RELEASE
 649
 650 gromacs:gcc-8:build:
 651   extends:
 652     - .gromacs:base:build
 653     - .use-ccache
 654     - .variables:default
 655     - .use-gcc8
 656   needs:
 657     - job: simple-build
 658       artifacts: false
 659     - job: gromacs:gcc-8:configure
 660       artifacts: true
 661   except:
 662     variables:
 663       - $GROMACS_RELEASE
 664
 665 gromacs:gcc-8:release:build:
 666   extends:
 667     - .gromacs:base:build
 668     - .use-ccache
 669     - .variables:default
 670     - .use-gcc8
 671   stage: release-build
 672   variables:
 673     BUILD_DIR: release-builds-gcc
 674   needs:
 675     - job: gromacs:gcc-8:release:configure
 676       artifacts: true
 677   only:
 678     refs:
 679       - web
 680       - schedules
 681       - triggers
 682     variables:
 683       - $GROMACS_RELEASE
 684
 685 gromacs:gcc-8-cuda-10.2:build:
 686   extends:
 687     - .gromacs:base:build
 688     - .use-ccache
 689     - .variables:default
 690     - .use-cuda
 691     - .use-gcc8:cuda-10.2
 692   needs:
 693     - job: simple-build
 694       artifacts: false
 695     - job: gromacs:gcc-8-cuda-10.2:configure
 696       artifacts: true
 697   except:
 698     variables:
 699       - $GROMACS_RELEASE
 700
 701 gromacs:clang-6:build:
 702   extends:
 703     - .gromacs:base:build
 704     - .use-ccache
 705     - .variables:default
 706     - .use-clang6
 707   needs:
 708     - job: simple-build
 709       artifacts: false
 710     - job: gromacs:clang-6:configure
 711       artifacts: true
 712   except:
 713     variables:
 714       - $GROMACS_RELEASE
 715
 716 gromacs:clang-7:build:
 717   extends:
 718     - .gromacs:base:build
 719     - .use-ccache
 720     - .variables:default
 721     - .use-clang7
 722   needs:
 723     - job: simple-build
 724       artifacts: false
 725     - job: gromacs:clang-7:configure
 726       artifacts: true
 727   except:
 728     variables:
 729       - $GROMACS_RELEASE
 730
 731 gromacs:clang-7:release:build:
 732   extends:
 733     - .gromacs:base:build
 734     - .use-ccache
 735     - .variables:default
 736     - .use-clang7
 737   stage: release-build
 738   variables:
 739     BUILD_DIR: release-builds-clang
 740   needs:
 741     - job: gromacs:clang-7:release:configure
 742       artifacts: true
 743   only:
 744     refs:
 745       - web
 746       - schedules
 747       - triggers
 748     variables:
 749       - $GROMACS_RELEASE
 750
 751 gromacs:clang-7:build-gmxapi:
 752   extends:
 753     - .gromacs:base:build
 754     - .use-ccache
 755     - .variables:default
 756     - .gmxapi-extra-installs
 757     - .use-clang7
 758   needs:
 759     - job: simple-build
 760       artifacts: false
 761     - job: gromacs:clang-7:configure-gmxapi
 762       artifacts: true
 763   except:
 764     variables:
 765       - $GROMACS_RELEASE
 766
 767 gromacs:clang-7:release:build-gmxapi:
 768   extends:
 769     - .gromacs:base:build
 770     - .use-ccache
 771     - .variables:default
 772     - .gmxapi-extra-installs
 773     - .use-clang7
 774   stage: release-build
 775   variables:
 776     BUILD_DIR: release-builds-clang
 777   needs:
 778     - job: gromacs:clang-7:release:configure-gmxapi
 779       artifacts: true
 780   only:
 781     refs:
 782       - web
 783       - schedules
 784       - triggers
 785     variables:
 786       - $GROMACS_RELEASE
 787
 788 gromacs:clang-8:build:
 789   extends:
 790     - .gromacs:base:build
 791     - .use-ccache
 792     - .variables:default
 793     - .use-clang8
 794   needs:
 795     - job: simple-build
 796       artifacts: false
 797     - job: gromacs:clang-8:configure
 798       artifacts: true
 799   except:
 800     variables:
 801       - $GROMACS_RELEASE
 802
 803 gromacs:clang-8:release:build:
 804   extends:
 805     - .gromacs:base:build
 806     - .use-ccache
 807     - .variables:default
 808     - .use-clang8
 809   stage: release-build
 810   variables:
 811     BUILD_DIR: release-builds-clang
 812   needs:
 813     - job: gromacs:clang-8:release:configure
 814       artifacts: true
 815   only:
 816     refs:
 817       - web
 818       - schedules
 819       - triggers
 820     variables:
 821       - $GROMACS_RELEASE
 822
 823
 824 # Jobs running during test stage
 825
 826 .gromacs:base:test:
 827   variables:
 828     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 829     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 830     REGRESSIONTEST_PME_RANK_NUMBER: 1
 831     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 832     REGRESSIONTEST_DOUBLE: ""
 833   stage: test
 834   retry:
 835     max: 2
 836   extends:
 837     - .variables:default
 838   only:
 839     refs:
 840       - web
 841       - pushes
 842       - schedules
 843       - merge_requests
 844   script:
 845     - cd $BUILD_DIR
 846     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
 847     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 848       ctestLog.log | tee ctestErrors.log
 849     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
 850     - if [ -s ctestErrors.log ] ; then
 851       echo "Error during running ctest";
 852       exit 1;
 853       fi
 854     - cd ..
 855     - tar xzf gmx-regressiontests.tar.gz
 856     - source $INSTALL_DIR/bin/GMXRC
 857     - cd regressiontests
 858     - 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"
 859     - 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
 860   artifacts:
 861     reports:
 862       junit: $BUILD_DIR/JUnitTestResults.xml
 863     paths:
 864       - $BUILD_DIR/Testing
 865       - $BUILD_DIR/tests
 866       - regressiontests
 867     when: always
 868     expire_in: 1 week
 869
 870 gromacs:gcc-7:test:
 871   extends:
 872     - .gromacs:base:test
 873     - .use-gcc7
 874   needs:
 875     - job: simple-build
 876       artifacts: false
 877     - job: gromacs:gcc-7:build
 878     - job: prepare-regressiontests
 879   except:
 880     variables:
 881       - $GROMACS_RELEASE
 882
 883 gromacs:gcc-7:release:test:
 884   extends:
 885     - .gromacs:base:test
 886     - .use-gcc7
 887   stage: release-tests
 888   variables:
 889     BUILD_DIR: release-builds-gcc
 890   needs:
 891     - job: gromacs:gcc-7:release:configure
 892       artifacts: true
 893     - job: gromacs:gcc-7:release:build
 894       artifacts: true
 895   only:
 896     refs:
 897       - triggers
 898       - web
 899       - schedules
 900     variables:
 901       - $GROMACS_RELEASE
 902
 903 gromacs:gcc-7-simd-sse41:test:
 904   extends:
 905     - .gromacs:base:test
 906     - .use-gcc7
 907   needs:
 908     - job: simple-build
 909       artifacts: false
 910     - job: gromacs:gcc-7-simd-sse41:build
 911     - job: prepare-regressiontests
 912   except:
 913     variables:
 914       - $GROMACS_RELEASE
 915
 916 gromacs:gcc-7-double:test:
 917   extends:
 918     - .gromacs:base:test
 919     - .use-gcc7
 920   variables:
 921     REGRESSIONTEST_DOUBLE: "-double"
 922   needs:
 923     - job: simple-build
 924       artifacts: false
 925     - job: gromacs:gcc-7-double:build
 926     - job: prepare-regressiontests
 927   except:
 928     variables:
 929       - $GROMACS_RELEASE
 930
 931 gromacs:gcc-7-double:release:test:
 932   extends:
 933     - .gromacs:base:test
 934     - .use-gcc7
 935   stage: release-tests
 936   variables:
 937     BUILD_DIR: release-builds-gcc
 938   needs:
 939     - job: gromacs:gcc-7-double:release:configure
 940       artifacts: true
 941     - job: gromacs:gcc-7-double:release:build
 942       artifacts: true
 943   only:
 944     refs:
 945       - triggers
 946       - web
 947       - schedules
 948     variables:
 949       - $GROMACS_RELEASE
 950
 951 gromacs:gcc-7:test-gmxapi:
 952   extends:
 953     - .gromacs:base:test
 954     - .gmxapi-extra-installs
 955     - .use-gcc7
 956   needs:
 957     - job: simple-build
 958       artifacts: false
 959     - job: gromacs:gcc-7:build-gmxapi
 960     - job: prepare-regressiontests
 961   except:
 962     variables:
 963       - $GROMACS_RELEASE
 964
 965 gromacs:gcc-7:release:test-gmxapi:
 966   extends:
 967     - .gromacs:base:test
 968     - .gmxapi-extra-installs
 969     - .use-gcc7
 970   stage: release-tests
 971   variables:
 972     BUILD_DIR: release-builds-gcc
 973   needs:
 974     - job: gromacs:gcc-7:release:configure-gmxapi
 975       artifacts: true
 976     - job: gromacs:gcc-7:release:build-gmxapi
 977       artifacts: true
 978   only:
 979     refs:
 980       - triggers
 981       - web
 982       - schedules
 983     variables:
 984       - $GROMACS_RELEASE
 985
 986 gromacs:gcc-8:test:
 987   extends:
 988     - .gromacs:base:test
 989     - .use-gcc8
 990   needs:
 991     - job: simple-build
 992       artifacts: false
 993     - job: gromacs:gcc-8:build
 994     - job: prepare-regressiontests
 995   except:
 996     variables:
 997       - $GROMACS_RELEASE
 998
 999 gromacs:gcc-8:release:test:
1000   extends:
1001     - .gromacs:base:test
1002     - .use-gcc8
1003   stage: release-tests
1004   variables:
1005     BUILD_DIR: release-builds-gcc
1006   needs:
1007     - job: gromacs:gcc-8:release:configure
1008       artifacts: true
1009     - job: gromacs:gcc-8:release:build
1010       artifacts: true
1011   only:
1012     refs:
1013       - triggers
1014       - web
1015       - schedules
1016     variables:
1017       - $GROMACS_RELEASE
1018
1019 gromacs:gcc-8-cuda-10.2:test:
1020   variables:
1021     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1022     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1023     REGRESSIONTEST_PME_RANK_NUMBER: 0
1024     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1025     REGRESSIONTEST_OMP_RANK_NUMBER: 1
1026   extends:
1027     - .gromacs:base:test
1028     - .use-cuda
1029     - .use-gcc8:cuda-10.2
1030   needs:
1031     - job: simple-build
1032       artifacts: false
1033     - job: gromacs:gcc-8-cuda-10.2:build
1034     - job: prepare-regressiontests
1035   except:
1036     variables:
1037       - $GROMACS_RELEASE
1038
1039 gromacs:clang-6:test:
1040   extends:
1041     - .gromacs:base:test
1042     - .use-clang6
1043   variables:
1044     REGRESSIONTEST_OMP_RANK_NUMBER: 0
1045   needs:
1046     - job: simple-build
1047       artifacts: false
1048     - job: gromacs:clang-6:build
1049     - job: prepare-regressiontests
1050   except:
1051     variables:
1052       - $GROMACS_RELEASE
1053
1054 gromacs:clang-7:test:
1055   extends:
1056     - .gromacs:base:test
1057     - .use-clang7
1058   needs:
1059     - job: simple-build
1060       artifacts: false
1061     - job: gromacs:clang-7:build
1062     - job: prepare-regressiontests
1063   except:
1064     variables:
1065       - $GROMACS_RELEASE
1066
1067 gromacs:clang-7:release:test:
1068   extends:
1069     - .gromacs:base:test
1070     - .use-clang7
1071   stage: release-tests
1072   variables:
1073     BUILD_DIR: release-builds-clang
1074   needs:
1075     - job: gromacs:clang-7:release:configure
1076       artifacts: true
1077     - job: gromacs:clang-7:release:build
1078       artifacts: true
1079   only:
1080     refs:
1081       - triggers
1082       - web
1083       - schedules
1084     variables:
1085       - $GROMACS_RELEASE
1086
1087 gromacs:clang-7:test-gmxapi:
1088   extends:
1089     - .gromacs:base:test
1090     - .gmxapi-extra-installs
1091     - .use-clang7
1092   needs:
1093     - job: simple-build
1094       artifacts: false
1095     - job: gromacs:clang-7:build-gmxapi
1096     - job: prepare-regressiontests
1097   except:
1098     variables:
1099       - $GROMACS_RELEASE
1100
1101 gromacs:clang-7:release:test-gmxapi:
1102   extends:
1103     - .gromacs:base:test
1104     - .gmxapi-extra-installs
1105     - .use-clang7
1106   stage: release-tests
1107   variables:
1108     BUILD_DIR: release-builds-clang
1109   needs:
1110     - job: gromacs:clang-7:release:configure-gmxapi
1111       artifacts: true
1112     - job: gromacs:clang-7:release:build-gmxapi
1113       artifacts: true
1114   only:
1115     refs:
1116       - triggers
1117       - web
1118       - schedules
1119     variables:
1120       - $GROMACS_RELEASE
1121
1122 gromacs:clang-8:test:
1123   extends:
1124     - .gromacs:base:test
1125     - .use-clang8
1126   needs:
1127     - job: simple-build
1128       artifacts: false
1129     - job: gromacs:clang-8:build
1130     - job: prepare-regressiontests
1131   except:
1132     variables:
1133       - $GROMACS_RELEASE
1134
1135 gromacs:clang-8:release:test:
1136   extends:
1137     - .gromacs:base:test
1138     - .use-clang8
1139   stage: release-tests
1140   variables:
1141     BUILD_DIR: release-builds-clang
1142   needs:
1143     - job: gromacs:clang-8:release:configure
1144       artifacts: true
1145     - job: gromacs:clang-8:release:build
1146       artifacts: true
1147   only:
1148     refs:
1149       - triggers
1150       - web
1151       - schedules
1152     variables:
1153       - $GROMACS_RELEASE