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
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
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 ;
38 echo "Preparing new build directory" ;
43 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
44 $CMAKE_COMPILER_SCRIPT
48 $CMAKE_PRECISION_OPTIONS
49 $CMAKE_BUILD_TYPE_OPTIONS
52 -DCMAKE_INSTALL_PREFIX=../$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";
74 junit: $BUILD_DIR/JUnitTestResults.xml
80 # Jobs running in first pre-build stage
82 .gromacs:base:configure:
85 stage: configure-build
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"
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 ;
110 echo "Preparing new build directory" ;
115 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
116 $CMAKE_COMPILER_SCRIPT
120 $CMAKE_PRECISION_OPTIONS
121 $CMAKE_BUILD_TYPE_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/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
127 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
134 .gromacs:base:release:configure:
137 stage: release-configure
140 KUBERNETES_CPU_LIMIT: 1
141 KUBERNETES_CPU_REQUEST: 1
142 KUBERNETES_MEMORY_LIMIT: 2Gi
143 CMAKE_COMPILER_SCRIPT: ""
144 CMAKE_EXTRA_OPTIONS: ""
145 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
146 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
147 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
148 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
149 CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
150 CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
151 RELEASE_BUILD_DIR: release-builds
152 RELEASE_SOURCE: release-source-from-tarball
153 RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
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 ;
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
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 ;
191 echo "Preparing new build directory" ;
192 mkdir $RELEASE_BUILD_DIR ;
194 - cd $RELEASE_BUILD_DIR
195 - cmake ../$RELEASE_SOURCE/
196 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
197 $CMAKE_COMPILER_SCRIPT
201 $CMAKE_PRECISION_OPTIONS
202 $CMAKE_BUILD_TYPE_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
215 - $RELEASE_REGRESSIONTESTS
218 # Templates for configuration stage
220 gromacs:gcc-7:configure:
222 - .gromacs:base:configure
225 - .rules:merge-requests
226 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
228 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
229 CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
230 COMPILER_MAJOR_VERSION: 7
232 gromacs:gcc-8:configure:
234 - .gromacs:base:configure
237 - .rules:merge-requests
238 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
240 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
241 COMPILER_MAJOR_VERSION: 8
243 gromacs:clang-TSAN:configure:
245 - .gromacs:base:configure
247 - .rules:merge-requests
248 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
250 COMPILER_MAJOR_VERSION: 8
251 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
253 gromacs:clang-8:configure:
255 - .gromacs:base:configure
257 - .rules:merge-requests
258 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
260 COMPILER_MAJOR_VERSION: 8
262 gromacs:clang-9:configure:
264 - .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: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: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 . -- -j8 2>&1 | tee buildLogFile.log
363 - cmake --build . --target tests -- -j8 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
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: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:
428 - .gromacs:base:build
431 - .rules:merge-requests
432 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
434 - job: gromacs:clang-ASAN:configure
436 gromacs:clang-static-analyzer:build:
439 - .gromacs:static-analyzer-build
442 - .rules:merge-requests
443 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
445 - job: gromacs:clang-static-analyzer:configure
447 gromacs:clang-8:build:
450 - .gromacs:base:build
451 - .before_script:default
453 - .rules:merge-requests
454 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
456 - job: gromacs:clang-8:configure
458 gromacs:clang-9:build:
461 - .gromacs:base:build
462 - .before_script:default
464 - .rules:merge-requests
465 image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
467 - job: gromacs:clang-9:configure
469 gromacs:gcc-8:release:build:
472 - .gromacs:base:build
473 - .before_script:default
475 - .rules:nightly-only-for-release
478 BUILD_DIR: release-builds-gcc
479 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
481 - job: gromacs:gcc-8:release:configure
483 gromacs:gcc-7:release:build:
486 - .gromacs:base:build
487 - .before_script:default
489 - .rules:nightly-only-for-release
492 BUILD_DIR: release-builds-gcc
493 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
495 - job: gromacs:gcc-7:release:configure
497 gromacs:clang-9:release:build:
500 - .gromacs:base:build
501 - .before_script:default
503 - .rules:nightly-only-for-release
506 BUILD_DIR: release-builds-clang
507 image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
509 - job: gromacs:clang-9:release:configure
511 gromacs:clang-8:release:build:
514 - .gromacs:base:build
515 - .before_script:default
517 - .rules:nightly-only-for-release
520 BUILD_DIR: release-builds-clang
521 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
523 - job: gromacs:clang-8:release:configure
525 # Jobs running during test stage
535 CTEST_RUN_MODE: "ExperimentalTest"
538 # Needed to run MPI enabled code in the docker images, until we set up different users
539 - export OMPI_ALLOW_RUN_AS_ROOT=1
540 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
541 - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
542 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
543 ctestLog.log | tee ctestErrors.log
544 - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
545 - if [ -s ctestErrors.log ] ; then
546 echo "Error during running ctest";
552 junit: $BUILD_DIR/JUnitTestResults.xml
559 .gromacs:base:regressiontest:
563 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
564 REGRESSIONTEST_OMP_RANK_NUMBER: 2
565 REGRESSIONTEST_PME_RANK_NUMBER: 1
566 REGRESSIONTEST_MPI_RUN_COMMAND: ""
567 REGRESSIONTEST_DOUBLE: ""
568 REGRESSIONTEST_PARALLEL: "-nt"
574 # This should go away once we are able to run ASAN on mdrun
575 - export ASAN_OPTIONS="detect_leaks=0"
576 # Needed to run MPI enabled code in the docker images, until we set up different users
577 - export OMPI_ALLOW_RUN_AS_ROOT=1
578 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
579 - tar xzf gmx-regressiontests.tar.gz
580 - source $INSTALL_DIR/bin/GMXRC
582 - 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
585 - regressiontests/gmxtest.xml
592 - .rules:merge-requests
593 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
595 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
596 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
598 - job: gromacs:gcc-7:build
603 - .rules:merge-requests
604 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
606 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
607 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
609 - job: gromacs:gcc-8:build
611 gromacs:clang-8:test:
614 - .rules:merge-requests
615 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
617 - job: gromacs:clang-8:build
619 gromacs:clang-TSAN:test:
622 - .rules:merge-requests
623 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
625 - job: gromacs:clang-TSAN:build
627 gromacs:clang-ASAN:test:
631 - .rules:merge-requests
632 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
634 CTEST_RUN_MODE: "ExperimentalMemCheck"
636 - job: gromacs:clang-ASAN:build
638 gromacs:clang-9:test:
641 - .rules:merge-requests
642 image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
644 - job: gromacs:clang-9:build
646 gromacs:gcc-7:regressiontest:
648 - .gromacs:base:regressiontest
649 - .rules:merge-requests
650 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
652 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
653 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
654 REGRESSIONTEST_PME_RANK_NUMBER: 0
655 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
656 REGRESSIONTEST_OMP_RANK_NUMBER: 1
658 - job: gromacs:gcc-7:build
659 - job: regressiontests:prepare
661 gromacs:gcc-8:regressiontest:
663 - .gromacs:base:regressiontest
664 - .rules:merge-requests
665 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
667 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
668 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
669 REGRESSIONTEST_PME_RANK_NUMBER: 0
670 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
671 REGRESSIONTEST_OMP_RANK_NUMBER: 1
673 - job: gromacs:gcc-8:build
674 - job: regressiontests:prepare
676 gromacs:clang-8:regressiontest:
678 - .gromacs:base:regressiontest
679 - .rules:merge-requests
680 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
682 - job: gromacs:clang-8:build
683 - job: regressiontests:prepare
685 gromacs:clang-TSAN:regressiontest:
687 - .gromacs:base:regressiontest
688 - .rules:merge-requests
689 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
691 - job: gromacs:clang-TSAN:build
692 - job: regressiontests:prepare
694 gromacs:clang-ASAN:regressiontest:
696 - .gromacs:base:regressiontest
698 - .rules:merge-requests
699 image: gromacs/cmake-3.13.0-llvm-8-tsan:master
701 - job: gromacs:clang-ASAN:build
702 - job: regressiontests:prepare
704 gromacs:clang-9:regressiontest:
706 - .gromacs:base:regressiontest
707 - .rules:merge-requests
708 image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
710 REGRESSIONTEST_DOUBLE: "-double"
712 - job: gromacs:clang-9:build
713 - job: regressiontests:prepare
715 gromacs:gcc-8:release:test:
718 - .rules:nightly-only-for-release
720 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi:master
722 BUILD_DIR: release-builds-gcc
724 - job: gromacs:gcc-8:release:configure
725 - job: gromacs:gcc-8:release:build
727 gromacs:gcc-7:release:test:
730 - .rules:nightly-only-for-release
732 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
734 BUILD_DIR: release-builds-gcc
736 - job: gromacs:gcc-7:release:configure
737 - job: gromacs:gcc-7:release:build
739 gromacs:clang-9:release:test:
742 - .rules:nightly-only-for-release
744 image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
746 BUILD_DIR: release-builds-clang
748 - job: gromacs:clang-9:release:configure
749 - job: gromacs:clang-9:release:build
751 gromacs:clang-8:release:test:
754 - .rules:nightly-only-for-release
756 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
758 BUILD_DIR: release-builds-clang
760 - job: gromacs:clang-8:release:configure
761 - job: gromacs:clang-8:release:build
763 gromacs:gcc-7:release:regressiontest:
765 - .gromacs:base:regressiontest
766 - .rules:nightly-only-for-release
768 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi:master
770 BUILD_DIR: release-builds-gcc
772 - job: gromacs:gcc-7:release:build
773 - job: regressiontests:package
775 gromacs:clang-9:release:regressiontest:
777 - .gromacs:base:regressiontest
778 - .rules:nightly-only-for-release
780 image: gromacs/cmake-3.15.7-llvm-9-openmpi:master
782 BUILD_DIR: release-builds-clang
783 REGRESSIONTEST_DOUBLE: "-double"
784 REGRESSIONTEST_PARALLEL: "-np"
786 - job: gromacs:clang-9:release:build
787 - job: regressiontests:package
789 gromacs:clang-8:release:regressiontest:
791 - .gromacs:base:regressiontest
792 - .rules:nightly-only-for-release
794 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi:master
796 BUILD_DIR: release-builds-clang
797 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
798 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
799 REGRESSIONTEST_PME_RANK_NUMBER: 0
800 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
801 REGRESSIONTEST_OMP_RANK_NUMBER: 1
804 - job: gromacs:clang-8:release:build
805 - job: regressiontests:package