1 # Build, test, and install variously configured GROMACS installations.
3 # Initial build that always needs to pass before follow-up stages run
11 image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
13 KUBERNETES_CPU_LIMIT: 8
14 KUBERNETES_CPU_REQUEST: 4
15 KUBERNETES_MEMORY_REQUEST: 8Gi
16 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
17 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
18 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
19 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
20 CMAKE_GPU_OPTIONS: "-DGMX_GPU=None"
21 CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
22 COMPILER_MAJOR_VERSION: 9
23 BUILD_DIR: simple-build
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 ;
37 echo "Preparing new build directory" ;
42 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
43 $CMAKE_COMPILER_SCRIPT
47 $CMAKE_PRECISION_OPTIONS
48 $CMAKE_BUILD_TYPE_OPTIONS
51 -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
52 2>&1 | tee cmakeLog.log
53 - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
54 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
55 - cmake --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
56 - cmake --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
57 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
58 | grep -v "CMake" | tee buildErrors.log || true
59 - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
60 - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
61 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
62 - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
63 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
64 ctestLog.log | tee ctestErrors.log
65 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
66 - if [ -s ctestErrors.log ] ; then
67 echo "Error during running ctest";
73 junit: $BUILD_DIR/JUnitTestResults.xml
79 # Jobs running in first pre-build stage
81 .gromacs:base:configure:
84 stage: configure-build
87 KUBERNETES_CPU_LIMIT: 1
88 KUBERNETES_CPU_REQUEST: 1
89 KUBERNETES_MEMORY_REQUEST: 2Gi
90 CMAKE_COMPILER_SCRIPT: ""
91 CMAKE_EXTRA_OPTIONS: ""
92 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
93 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
94 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
95 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
96 CMAKE_GPU_OPTIONS: "-DGMX_GPU=None"
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 ;
109 echo "Preparing new build directory" ;
114 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
115 $CMAKE_COMPILER_SCRIPT
119 $CMAKE_PRECISION_OPTIONS
120 $CMAKE_BUILD_TYPE_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/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
126 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
133 .gromacs:base:release:configure:
136 stage: release-configure
139 KUBERNETES_CPU_LIMIT: 1
140 KUBERNETES_CPU_REQUEST: 1
141 KUBERNETES_MEMORY_REQUEST: 2Gi
142 CMAKE_COMPILER_SCRIPT: ""
143 CMAKE_EXTRA_OPTIONS: ""
144 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
145 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
146 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
147 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
148 CMAKE_GPU_OPTIONS: "-DGMX_GPU=None"
149 CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
150 RELEASE_BUILD_DIR: release-builds
151 RELEASE_SOURCE: release-source-from-tarball
152 RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
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 ;
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
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 ;
190 echo "Preparing new build directory" ;
191 mkdir $RELEASE_BUILD_DIR ;
193 - cd $RELEASE_BUILD_DIR
194 - cmake ../$RELEASE_SOURCE/
195 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
196 $CMAKE_COMPILER_SCRIPT
200 $CMAKE_PRECISION_OPTIONS
201 $CMAKE_BUILD_TYPE_OPTIONS
203 $CMAKE_GMXAPI_OPTIONS
204 $CMAKE_REGRESSIONTEST_OPTIONS
205 -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR
206 2>&1 | tee cmakeLog.log
207 - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
208 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
214 - $RELEASE_REGRESSIONTESTS
217 # Templates for configuration stage
219 gromacs:gcc-7:configure:
221 - .gromacs:base:configure
224 - .rules:merge-requests
225 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
227 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
228 CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
229 COMPILER_MAJOR_VERSION: 7
231 gromacs:gcc-8-cuda-10.1:configure:
233 - .gromacs:base:configure
236 - .rules:merge-requests
237 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
239 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
240 COMPILER_MAJOR_VERSION: 8
242 gromacs:clang-TSAN:configure:
244 - .gromacs:base:configure
246 - .rules:merge-requests
247 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
249 COMPILER_MAJOR_VERSION: 8
250 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
252 gromacs:clang-8:configure:
254 - .gromacs:base:configure
256 - .rules:merge-requests
257 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
259 COMPILER_MAJOR_VERSION: 8
261 #gromacs:clang-9-mpi:configure:
263 # - .gromacs:base:configure
266 # - .rules:merge-requests
267 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
269 # COMPILER_MAJOR_VERSION: 9
270 # CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
272 #gromacs:clang-static-analyzer:configure:
274 # - .gromacs:base:configure
276 # - .rules:merge-requests
277 # image: gromacs/cmake-3.13.0-llvm-8-tsan:master
279 # CMAKE_COMPILER_SCRIPT: "-DCMAKE_CXX_COMPILER=/usr/local/libexec/c++-analyzer -DCMAKE_C_COMPILER=gcc"
280 # CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_ANALYZER=ON -DGMX_OPENMP=OFF -DGMX_USE_RDTSCP=OFF -DGMX_FFT_LIBRARY=fftpack -DGMX_DEVELOPER_BUILD=ON"
281 # CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
283 #gromacs:clang-ASAN:configure:
285 # - .gromacs:base:configure
287 # - .rules:merge-requests
288 # image: gromacs/cmake-3.13.0-llvm-8-tsan:master
290 # COMPILER_MAJOR_VERSION: 8
291 # CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=ASAN"
293 gromacs:gcc-8-cuda-10.1:release:configure:
295 - .gromacs:base:release:configure
299 - .rules:nightly-only-for-release
300 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
302 COMPILER_MAJOR_VERSION: 8
303 RELEASE_BUILD_DIR: release-builds-gcc
304 CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
305 CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithDebug"
306 CMAKE_REGRESSIONTEST_OPTIONS: ""
309 - regressiontests:package
310 - prepare-release-version
312 gromacs:gcc-7:release:configure:
314 - .gromacs:base:release:configure
316 - .rules:nightly-only-for-release
317 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
319 COMPILER_MAJOR_VERSION: 7
320 RELEASE_BUILD_DIR: release-builds-gcc
321 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
324 - regressiontests:package
325 - prepare-release-version
327 #gromacs:clang-9:release:configure:
329 # - .gromacs:base:release:configure
332 # - .rules:nightly-only-for-release
333 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
335 # COMPILER_MAJOR_VERSION: 9
336 # RELEASE_BUILD_DIR: release-builds-clang
337 # CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
338 # CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
341 # - regressiontests:package
342 # - prepare-release-version
344 gromacs:clang-8-cuda-10.1:release:configure:
346 - .gromacs:base:release:configure
349 - .rules:nightly-only-for-release
350 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
352 COMPILER_MAJOR_VERSION: 8
353 RELEASE_BUILD_DIR: release-builds-clang
354 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithDebug"
356 # Jobs running during build stage
362 - cmake --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
363 - cmake --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
364 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
365 | grep -v "CMake" | tee buildErrors.log || true
366 - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
367 - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
368 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
376 .gromacs:static-analyzer-build:
380 - scan-build -o scan_html cmake --build . -- -j8 2>&1 | tee buildLogFile.log
381 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
382 | grep -v "CMake" | tee buildErrors.log || true
383 - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
384 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
389 - $BUILD_DIR/scan_html
394 - .gromacs:base:build
395 - .before_script:default
397 - .rules:merge-requests
398 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
400 - job: gromacs:gcc-7:configure
403 gromacs:gcc-8-cuda-10.1:build:
406 - .gromacs:base:build
407 - .before_script:default
409 - .rules:merge-requests
410 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
412 - job: gromacs:gcc-8-cuda-10.1:configure
414 gromacs:clang-TSAN:build:
417 - .gromacs:base:build
420 - .rules:merge-requests
421 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
423 - job: gromacs:clang-TSAN:configure
425 #gromacs:clang-ASAN:build:
427 # - .variables:default
428 # - .gromacs:base:build
431 # - .rules:merge-requests
432 # image: gromacs/cmake-3.13.0-llvm-8-tsan:master
435 # - job: gromacs:clang-ASAN:configure
437 #gromacs:clang-static-analyzer:build:
439 # - .variables:default
440 # - .gromacs:static-analyzer-build
443 # - .rules:merge-requests
444 # image: gromacs/cmake-3.13.0-llvm-8-tsan:master
447 # - job: gromacs:clang-static-analyzer:configure
449 gromacs:clang-8:build:
452 - .gromacs:base:build
453 - .before_script:default
455 - .rules:merge-requests
456 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
458 - job: gromacs:clang-8:configure
460 #gromacs:clang-9-mpi:build:
462 # - .variables:default
463 # - .gromacs:base:build
464 # - .before_script:default
466 # - .rules:merge-requests
467 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
469 # - job: gromacs:clang-9-mpi:configure
471 gromacs:gcc-8-cuda-10.1:release:build:
474 - .gromacs:base:build
475 - .before_script:default
477 - .rules:nightly-only-for-release
480 BUILD_DIR: release-builds-gcc
481 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
483 - job: gromacs:gcc-8-cuda-10.1:release:configure
485 gromacs:gcc-7:release:build:
488 - .gromacs:base:build
489 - .before_script:default
491 - .rules:nightly-only-for-release
494 BUILD_DIR: release-builds-gcc
495 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
497 - job: gromacs:gcc-7:release:configure
499 #gromacs:clang-9:release:build:
501 # - .variables:default
502 # - .gromacs:base:build
503 # - .before_script:default
505 # - .rules:nightly-only-for-release
506 # stage: release-build
508 # BUILD_DIR: release-builds-clang
509 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
511 # - job: gromacs:clang-9:release:configure
513 gromacs:clang-8-cuda-10.1:release:build:
516 - .gromacs:base:build
517 - .before_script:default
519 - .rules:nightly-only-for-release
522 BUILD_DIR: release-builds-clang
523 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
525 - job: gromacs:clang-8-cuda-10.1:release:configure
527 # Jobs running during test stage
537 CTEST_RUN_MODE: "ExperimentalTest"
540 # Needed to run MPI enabled code in the docker images, until we set up different users
541 - export OMPI_ALLOW_RUN_AS_ROOT=1
542 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
543 - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
544 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
545 ctestLog.log | tee ctestErrors.log
546 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
547 - if [ -s ctestErrors.log ] ; then
548 echo "Error during running ctest";
554 junit: $BUILD_DIR/JUnitTestResults.xml
561 .gromacs:base:regressiontest:
565 KUBERNETES_CPU_LIMIT: 4
566 KUBERNETES_CPU_REQUEST: 4
567 KUBERNETES_MEMORY_REQUEST: 4Gi
568 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
569 REGRESSIONTEST_OMP_RANK_NUMBER: 2
570 REGRESSIONTEST_PME_RANK_NUMBER: 1
571 REGRESSIONTEST_MPI_RUN_COMMAND: ""
572 REGRESSIONTEST_DOUBLE: ""
573 REGRESSIONTEST_PARALLEL: "-nt"
579 - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
580 # Needed to run MPI enabled code in the docker images, until we set up different users
581 - export OMPI_ALLOW_RUN_AS_ROOT=1
582 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
583 - tar xzf gmx-regressiontests.tar.gz
584 - source $INSTALL_DIR/bin/GMXRC
586 - 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
589 - regressiontests/gmxtest.xml
596 - .rules:merge-requests
597 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
599 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
600 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
603 - job: gromacs:gcc-7:build
605 gromacs:gcc-8-cuda-10.1:test:
608 - .rules:merge-requests
609 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
611 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
612 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
615 - job: gromacs:gcc-8-cuda-10.1:build
617 gromacs:clang-8:test:
620 - .rules:merge-requests
621 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
623 - job: gromacs:clang-8:build
625 gromacs:clang-TSAN:test:
628 - .rules:merge-requests
629 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
631 - job: gromacs:clang-TSAN:build
633 #gromacs:clang-ASAN:test:
635 # - .gromacs:base:test
637 # - .rules:merge-requests
638 # image: gromacs/cmake-3.13.0-llvm-8-tsan:master
640 # CTEST_RUN_MODE: "ExperimentalMemCheck"
643 # - job: gromacs:clang-ASAN:build
645 #gromacs:clang-9-mpi:test:
647 # - .gromacs:base:test
648 # - .rules:merge-requests
649 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
652 # - job: gromacs:clang-9-mpi:build
654 gromacs:gcc-7:regressiontest:
656 - .gromacs:base:regressiontest
657 - .rules:merge-requests
658 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
660 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
661 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
662 REGRESSIONTEST_PME_RANK_NUMBER: 0
663 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
664 REGRESSIONTEST_OMP_RANK_NUMBER: 1
667 - job: gromacs:gcc-7:build
668 - job: regressiontests:prepare
670 gromacs:gcc-8-cuda-10.1:regressiontest:
672 - .gromacs:base:regressiontest
673 - .rules:merge-requests
674 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
676 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
677 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
678 REGRESSIONTEST_PME_RANK_NUMBER: 0
679 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
680 REGRESSIONTEST_OMP_RANK_NUMBER: 1
683 - job: gromacs:gcc-8-cuda-10.1:build
684 - job: regressiontests:prepare
686 gromacs:clang-8:regressiontest:
688 - .gromacs:base:regressiontest
689 - .rules:merge-requests
690 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
693 - job: gromacs:clang-8:build
694 - job: regressiontests:prepare
696 gromacs:clang-TSAN:regressiontest:
698 - .gromacs:base:regressiontest
699 - .rules:merge-requests
700 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
703 - job: gromacs:clang-TSAN:build
704 - job: regressiontests:prepare
706 #gromacs:clang-ASAN:regressiontest:
708 # - .gromacs:base:regressiontest
710 # - .rules:merge-requests
711 # image: gromacs/cmake-3.13.0-llvm-8-tsan:master
714 # - job: gromacs:clang-ASAN:build
715 # - job: regressiontests:prepare
717 #gromacs:clang-9:regressiontest:
719 # - .gromacs:base:regressiontest
720 # - .rules:merge-requests
721 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
723 # REGRESSIONTEST_DOUBLE: "-double"
724 # REGRESSIONTEST_PARALLEL: "-np"
727 # - job: gromacs:clang-9-mpi:build
728 # - job: regressiontests:prepare
730 gromacs:gcc-8-cuda-10.1:release:test:
733 - .rules:nightly-only-for-release
735 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
737 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
738 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
739 BUILD_DIR: release-builds-gcc
742 - job: gromacs:gcc-8-cuda-10.1:release:configure
743 - job: gromacs:gcc-8-cuda-10.1:release:build
745 gromacs:gcc-7:release:test:
748 - .rules:nightly-only-for-release
750 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
752 BUILD_DIR: release-builds-gcc
754 - job: gromacs:gcc-7:release:configure
755 - job: gromacs:gcc-7:release:build
757 #gromacs:clang-9:release:test:
759 # - .gromacs:base:test
760 # - .rules:nightly-only-for-release
761 # stage: release-tests
762 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
764 # BUILD_DIR: release-builds-clang
766 # - job: gromacs:clang-9:release:configure
767 # - job: gromacs:clang-9:release:build
769 gromacs:clang-8-cuda-10.1:release:test:
772 - .rules:nightly-only-for-release
774 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
776 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
777 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
778 BUILD_DIR: release-builds-clang
781 - job: gromacs:clang-8-cuda-10.1:release:configure
782 - job: gromacs:clang-8-cuda-10.1:release:build
784 gromacs:gcc-7:release:regressiontest:
786 - .gromacs:base:regressiontest
787 - .rules:nightly-only-for-release
789 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
791 BUILD_DIR: release-builds-gcc
794 - job: gromacs:gcc-7:release:build
795 - job: regressiontests:package
797 #gromacs:clang-9:release:regressiontest:
799 # - .gromacs:base:regressiontest
800 # - .rules:nightly-only-for-release
801 # stage: release-tests
802 # image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
804 # BUILD_DIR: release-builds-clang
805 # REGRESSIONTEST_DOUBLE: "-double"
806 # REGRESSIONTEST_PARALLEL: "-np"
809 # - job: gromacs:clang-9:release:build
810 # - job: regressiontests:package
812 gromacs:clang-8-cuda-10.1:release:regressiontest:
814 - .gromacs:base:regressiontest
815 - .rules:nightly-only-for-release
817 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
819 BUILD_DIR: release-builds-clang
820 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
821 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
822 REGRESSIONTEST_PME_RANK_NUMBER: 0
823 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
824 REGRESSIONTEST_OMP_RANK_NUMBER: 1
827 - job: gromacs:clang-8-cuda-10.1:release:build
828 - job: regressiontests:package