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=OFF"
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=OFF"
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/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
126 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
133 .gromacs:base:release:configure:
136 stage: release-configure
139 KUBERNETES_CPU_LIMIT: 1
140 KUBERNETES_CPU_REQUEST: 1
141 KUBERNETES_MEMORY_REQUEST: 2Gi
142 CMAKE_COMPILER_SCRIPT: ""
143 CMAKE_EXTRA_OPTIONS: ""
144 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
145 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
146 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
147 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
148 CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
149 CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$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:clang-UBSAN:configure:
295 - .gromacs:base:configure
297 - .rules:merge-requests
298 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
300 COMPILER_MAJOR_VERSION: 8
301 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
303 gromacs:gcc-8-cuda-10.1:release:configure:
305 - .gromacs:base:release:configure
309 - .rules:nightly-only-for-release
310 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi-master
312 COMPILER_MAJOR_VERSION: 8
313 RELEASE_BUILD_DIR: release-builds-gcc
314 CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
315 CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
316 CMAKE_REGRESSIONTEST_OPTIONS: ""
319 - regressiontests:package
320 - prepare-release-version
322 gromacs:gcc-7:release:configure:
324 - .gromacs:base:release:configure
326 - .rules:nightly-only-for-release
327 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
329 COMPILER_MAJOR_VERSION: 7
330 RELEASE_BUILD_DIR: release-builds-gcc
331 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
334 - regressiontests:package
335 - prepare-release-version
337 gromacs:clang-9:release:configure:
339 - .gromacs:base:release:configure
342 - .rules:nightly-only-for-release
343 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
345 COMPILER_MAJOR_VERSION: 9
346 RELEASE_BUILD_DIR: release-builds-clang
347 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
348 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
351 - regressiontests:package
352 - prepare-release-version
354 gromacs:clang-8-cuda-10.1:release:configure:
356 - .gromacs:base:release:configure
359 - .rules:nightly-only-for-release
360 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
362 COMPILER_MAJOR_VERSION: 8
363 RELEASE_BUILD_DIR: release-builds-clang
364 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
366 # Jobs running during build stage
372 - cmake --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
373 - cmake --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
374 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
375 | grep -v "CMake" | tee buildErrors.log || true
376 - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
377 - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
378 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
379 - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
387 .gromacs:static-analyzer-build:
391 - scan-build -o scan_html cmake --build . -- -j8 2>&1 | tee buildLogFile.log
392 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
393 | grep -v "CMake" | tee buildErrors.log || true
394 - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
395 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
400 - $BUILD_DIR/scan_html
405 - .gromacs:base:build
406 - .before_script:default
408 - .rules:merge-requests
409 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
411 - job: gromacs:gcc-7:configure
414 gromacs:gcc-8-cuda-10.1:build:
417 - .gromacs:base:build
418 - .before_script:default
420 - .rules:merge-requests
421 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi-master
423 - job: gromacs:gcc-8-cuda-10.1:configure
425 gromacs:clang-TSAN:build:
428 - .gromacs:base:build
431 - .rules:merge-requests
432 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
434 - job: gromacs:clang-TSAN:configure
436 gromacs:clang-ASAN:build:
439 - .gromacs:base:build
442 - .rules:merge-requests
443 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
447 - job: gromacs:clang-ASAN:configure
449 gromacs:clang-UBSAN:build:
452 - .gromacs:base:build
455 - .rules:merge-requests
456 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
460 - job: gromacs:clang-UBSAN:configure
462 gromacs:clang-static-analyzer:build:
465 - .gromacs:static-analyzer-build
468 - .rules:merge-requests
469 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
473 - job: gromacs:clang-static-analyzer:configure
475 gromacs:clang-8:build:
478 - .gromacs:base:build
479 - .before_script:default
481 - .rules:merge-requests
482 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
484 - job: gromacs:clang-8:configure
486 gromacs:clang-9-mpi:build:
489 - .gromacs:base:build
490 - .before_script:default
492 - .rules:merge-requests
493 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
495 - job: gromacs:clang-9-mpi:configure
497 gromacs:gcc-8-cuda-10.1:release:build:
500 - .gromacs:base:build
501 - .before_script:default
503 - .rules:nightly-only-for-release
506 BUILD_DIR: release-builds-gcc
507 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi-master
509 - job: gromacs:gcc-8-cuda-10.1:release:configure
511 gromacs:gcc-7:release:build:
514 - .gromacs:base:build
515 - .before_script:default
517 - .rules:nightly-only-for-release
520 BUILD_DIR: release-builds-gcc
521 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
523 - job: gromacs:gcc-7:release:configure
525 gromacs:clang-9:release:build:
528 - .gromacs:base:build
529 - .before_script:default
531 - .rules:nightly-only-for-release
534 BUILD_DIR: release-builds-clang
535 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
537 - job: gromacs:clang-9:release:configure
539 gromacs:clang-8-cuda-10.1:release:build:
542 - .gromacs:base:build
543 - .before_script:default
545 - .rules:nightly-only-for-release
548 BUILD_DIR: release-builds-clang
549 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
551 - job: gromacs:clang-8-cuda-10.1:release:configure
553 # Jobs running during test stage
563 CTEST_RUN_MODE: "ExperimentalTest"
566 - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
567 # Needed to run MPI enabled code in the docker images, until we set up different users
568 - export OMPI_ALLOW_RUN_AS_ROOT=1
569 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
570 - export ASAN_OPTIONS="check_initialization_order=1:detect_invalid_pointer_pairs=1:strict_init_order=true:strict_string_checks=true:detect_stack_use_after_return=true"
571 - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
572 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
573 ctestLog.log | tee ctestErrors.log
574 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
575 - if [ -s ctestErrors.log ] ; then
576 echo "Error during running ctest";
582 junit: $BUILD_DIR/JUnitTestResults.xml
589 .gromacs:base:regressiontest:
593 KUBERNETES_CPU_LIMIT: 4
594 KUBERNETES_CPU_REQUEST: 4
595 KUBERNETES_MEMORY_REQUEST: 4Gi
596 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
597 REGRESSIONTEST_OMP_RANK_NUMBER: 2
598 REGRESSIONTEST_PME_RANK_NUMBER: 1
599 REGRESSIONTEST_MPI_RUN_COMMAND: ""
600 REGRESSIONTEST_DOUBLE: ""
601 REGRESSIONTEST_PARALLEL: "-nt"
607 - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
608 - export ASAN_OPTIONS="check_initialization_order=1:detect_invalid_pointer_pairs=1:strict_init_order=true:strict_string_checks=true:detect_stack_use_after_return=true"
609 # Needed to run MPI enabled code in the docker images, until we set up different users
610 - export OMPI_ALLOW_RUN_AS_ROOT=1
611 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
612 - tar xzf gmx-regressiontests.tar.gz
613 - source $INSTALL_DIR/bin/GMXRC
615 - 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
618 - regressiontests/gmxtest.xml
625 - .rules:merge-requests
626 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
628 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
629 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
633 - job: gromacs:gcc-7:build
635 gromacs:gcc-8-cuda-10.1:test:
638 - .rules:merge-requests
639 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi-master
641 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
642 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
646 - job: gromacs:gcc-8-cuda-10.1:build
648 gromacs:clang-8:test:
651 - .rules:merge-requests
652 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
654 - job: gromacs:clang-8:build
656 gromacs:clang-TSAN:test:
659 - .rules:merge-requests
660 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
662 - job: gromacs:clang-TSAN:build
664 gromacs:clang-ASAN:test:
668 - .rules:merge-requests
669 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
671 CTEST_RUN_MODE: "ExperimentalMemCheck"
675 - job: gromacs:clang-ASAN:build
677 gromacs:clang-UBSAN:test:
681 - .rules:merge-requests
682 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
686 - job: gromacs:clang-UBSAN:build
688 gromacs:clang-9-mpi:test:
691 - .rules:merge-requests
692 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
696 - job: gromacs:clang-9-mpi:build
698 gromacs:gcc-7:regressiontest:
700 - .gromacs:base:regressiontest
701 - .rules:merge-requests
702 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
704 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
705 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
706 REGRESSIONTEST_PME_RANK_NUMBER: 0
707 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
708 REGRESSIONTEST_OMP_RANK_NUMBER: 1
712 - job: gromacs:gcc-7:build
713 - job: regressiontests:prepare
715 gromacs:gcc-8-cuda-10.1:regressiontest:
717 - .gromacs:base:regressiontest
718 - .rules:merge-requests
719 image: gromacs/cmake-3.15.7-gcc-8-cuda-10.1-nvidiaopencl-clfft-openmpi-master
721 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
722 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
723 REGRESSIONTEST_PME_RANK_NUMBER: 0
724 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
725 REGRESSIONTEST_OMP_RANK_NUMBER: 1
729 - job: gromacs:gcc-8-cuda-10.1:build
730 - job: regressiontests:prepare
732 gromacs:clang-8:regressiontest:
734 - .gromacs:base:regressiontest
735 - .rules:merge-requests
736 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
740 - job: gromacs:clang-8:build
741 - job: regressiontests:prepare
743 gromacs:clang-TSAN:regressiontest:
745 - .gromacs:base:regressiontest
746 - .rules:merge-requests
747 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
751 - job: gromacs:clang-TSAN:build
752 - job: regressiontests:prepare
754 gromacs:clang-ASAN:regressiontest:
756 - .gromacs:base:regressiontest
758 - .rules:merge-requests
759 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
763 - job: gromacs:clang-ASAN:build
764 - job: regressiontests:prepare
766 gromacs:clang-9:regressiontest:
768 - .gromacs:base:regressiontest
769 - .rules:merge-requests
770 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
772 REGRESSIONTEST_DOUBLE: "-double"
773 REGRESSIONTEST_PARALLEL: "-np"
777 - job: gromacs:clang-9-mpi:build
778 - job: regressiontests:prepare
780 gromacs:gcc-8-cuda-10.1:release:test:
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789 BUILD_DIR: release-builds-gcc
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794 - job: gromacs:gcc-8-cuda-10.1:release:build
796 gromacs:gcc-7:release:test:
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801 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
803 BUILD_DIR: release-builds-gcc
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806 - job: gromacs:gcc-7:release:build
808 gromacs:clang-9:release:test:
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813 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
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818 - job: gromacs:clang-9:release:build
820 gromacs:clang-8-cuda-10.1:release:test:
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825 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
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829 BUILD_DIR: release-builds-clang
833 - job: gromacs:clang-8-cuda-10.1:release:configure
834 - job: gromacs:clang-8-cuda-10.1:release:build
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839 - .rules:nightly-only-for-release
841 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
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848 - job: regressiontests:package
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853 - .rules:nightly-only-for-release
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857 BUILD_DIR: release-builds-clang
858 REGRESSIONTEST_DOUBLE: "-double"
859 REGRESSIONTEST_PARALLEL: "-np"
863 - job: gromacs:clang-9:release:build
864 - job: regressiontests:package
866 gromacs:clang-8-cuda-10.1:release:regressiontest:
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869 - .rules:nightly-only-for-release
871 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
873 BUILD_DIR: release-builds-clang
874 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
875 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
876 REGRESSIONTEST_PME_RANK_NUMBER: 0
877 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
878 REGRESSIONTEST_OMP_RANK_NUMBER: 1
882 - job: gromacs:clang-8-cuda-10.1:release:build
883 - job: regressiontests:package