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-11.0:configure:
233 - .gromacs:base:configure
236 - .rules:merge-requests
237 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-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:oneapi-2021.1-beta08-opencl:configure:
295 - .gromacs:base:configure
298 - .rules:merge-requests
299 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
301 COMPILER_MAJOR_VERSION: 2021
303 # Necessary to override gitlab default 'set -e' which breaks Intel's
306 - source /opt/intel/oneapi/setvars.sh
308 gromacs:clang-UBSAN:configure:
310 - .gromacs:base:configure
312 - .rules:merge-requests
313 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
315 COMPILER_MAJOR_VERSION: 8
316 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
318 gromacs:gcc-8-cuda-11.0:release:configure:
320 - .gromacs:base:release:configure
324 - .rules:nightly-only-for-release
325 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
327 COMPILER_MAJOR_VERSION: 8
328 RELEASE_BUILD_DIR: release-builds-gcc
329 CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
330 CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
331 CMAKE_REGRESSIONTEST_OPTIONS: ""
334 - regressiontests:package
335 - prepare-release-version
337 gromacs:gcc-7:release:configure:
339 - .gromacs:base:release:configure
341 - .rules:nightly-only-for-release
342 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
344 COMPILER_MAJOR_VERSION: 7
345 RELEASE_BUILD_DIR: release-builds-gcc
346 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
349 - regressiontests:package
350 - prepare-release-version
352 gromacs:clang-9:release:configure:
354 - .gromacs:base:release:configure
357 - .rules:nightly-only-for-release
358 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
360 COMPILER_MAJOR_VERSION: 9
361 RELEASE_BUILD_DIR: release-builds-clang
362 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
363 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
366 - regressiontests:package
367 - prepare-release-version
369 gromacs:clang-8-cuda-10.1:release:configure:
371 - .gromacs:base:release:configure
374 - .rules:nightly-only-for-release
375 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
377 COMPILER_MAJOR_VERSION: 8
378 RELEASE_BUILD_DIR: release-builds-clang
379 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
381 gromacs:oneapi-2021.1-beta08-opencl:release:configure:
383 - .gromacs:base:release:configure
386 - .rules:nightly-only-for-release
387 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
389 COMPILER_MAJOR_VERSION: 2021
390 RELEASE_BUILD_DIR: release-builds-oneapi
392 # Necessary to override gitlab default 'set -e' which breaks Intel's
395 - source /opt/intel/oneapi/setvars.sh
397 # Jobs running during build stage
403 - cmake --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
404 - cmake --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
405 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
406 | grep -v "CMake" | tee buildErrors.log || true
407 - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
408 - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
409 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
410 - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
418 .gromacs:static-analyzer-build:
422 - scan-build -o scan_html cmake --build . -- -j8 2>&1 | tee buildLogFile.log
423 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
424 | grep -v "CMake" | tee buildErrors.log || true
425 - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
426 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
431 - $BUILD_DIR/scan_html
436 - .gromacs:base:build
437 - .before_script:default
439 - .rules:merge-requests
440 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
442 - job: gromacs:gcc-7:configure
445 gromacs:gcc-8-cuda-11.0:build:
448 - .gromacs:base:build
449 - .before_script:default
451 - .rules:merge-requests
452 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
454 - job: gromacs:gcc-8-cuda-11.0:configure
456 gromacs:clang-TSAN:build:
459 - .gromacs:base:build
462 - .rules:merge-requests
463 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
465 - job: gromacs:clang-TSAN:configure
467 gromacs:clang-ASAN:build:
470 - .gromacs:base:build
473 - .rules:merge-requests
474 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
478 - job: gromacs:clang-ASAN:configure
480 gromacs:clang-UBSAN:build:
483 - .gromacs:base:build
486 - .rules:merge-requests
487 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
491 - job: gromacs:clang-UBSAN:configure
493 gromacs:clang-static-analyzer:build:
496 - .gromacs:static-analyzer-build
499 - .rules:merge-requests
500 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
504 - job: gromacs:clang-static-analyzer:configure
506 gromacs:clang-8:build:
509 - .gromacs:base:build
510 - .before_script:default
512 - .rules:merge-requests
513 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
515 - job: gromacs:clang-8:configure
517 gromacs:oneapi-2021.1-beta08-opencl:build:
520 - .gromacs:base:build
522 - .before_script:default
523 - .rules:merge-requests
524 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
526 - job: gromacs:oneapi-2021.1-beta08-opencl:configure
528 # Necessary to override gitlab default 'set -e' which breaks Intel's
531 - source /opt/intel/oneapi/setvars.sh
533 gromacs:clang-9-mpi:build:
536 - .gromacs:base:build
537 - .before_script:default
539 - .rules:merge-requests
540 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
542 - job: gromacs:clang-9-mpi:configure
544 gromacs:gcc-8-cuda-11.0:release:build:
547 - .gromacs:base:build
548 - .before_script:default
550 - .rules:nightly-only-for-release
553 BUILD_DIR: release-builds-gcc
554 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
556 - job: gromacs:gcc-8-cuda-11.0:release:configure
558 gromacs:gcc-7:release:build:
561 - .gromacs:base:build
562 - .before_script:default
564 - .rules:nightly-only-for-release
567 BUILD_DIR: release-builds-gcc
568 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
570 - job: gromacs:gcc-7:release:configure
572 gromacs:clang-9:release:build:
575 - .gromacs:base:build
576 - .before_script:default
578 - .rules:nightly-only-for-release
581 BUILD_DIR: release-builds-clang
582 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
584 - job: gromacs:clang-9:release:configure
586 gromacs:clang-8-cuda-10.1:release:build:
589 - .gromacs:base:build
590 - .before_script:default
592 - .rules:nightly-only-for-release
595 BUILD_DIR: release-builds-clang
596 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
598 - job: gromacs:clang-8-cuda-10.1:release:configure
600 gromacs:oneapi-2021.1-beta08-opencl:release:build:
603 - .gromacs:base:build
606 - .before_script:default
608 - .rules:nightly-only-for-release
611 BUILD_DIR: release-builds-oneapi
612 COMPILER_MAJOR_VERSION: 2021
613 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
615 - job: gromacs:oneapi-2021.1-beta08-opencl:release:configure
617 # Necessary to override gitlab default 'set -e' which breaks Intel's
620 - source /opt/intel/oneapi/setvars.sh
622 # Jobs running during test stage
632 CTEST_RUN_MODE: "ExperimentalTest"
635 - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
636 # Needed to run MPI enabled code in the docker images, until we set up different users
637 - export OMPI_ALLOW_RUN_AS_ROOT=1
638 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
639 - 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"
640 - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
641 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
642 ctestLog.log | tee ctestErrors.log
643 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
644 - if [ -s ctestErrors.log ] ; then
645 echo "Error during running ctest";
651 junit: $BUILD_DIR/JUnitTestResults.xml
658 .gromacs:base:regressiontest:
662 KUBERNETES_CPU_LIMIT: 4
663 KUBERNETES_CPU_REQUEST: 4
664 KUBERNETES_MEMORY_REQUEST: 4Gi
665 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
666 REGRESSIONTEST_OMP_RANK_NUMBER: 2
667 REGRESSIONTEST_PME_RANK_NUMBER: 1
668 REGRESSIONTEST_MPI_RUN_COMMAND: ""
669 REGRESSIONTEST_DOUBLE: ""
670 REGRESSIONTEST_PARALLEL: "-nt"
676 - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
677 - 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"
678 # Needed to run MPI enabled code in the docker images, until we set up different users
679 - export OMPI_ALLOW_RUN_AS_ROOT=1
680 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
681 - tar xzf gmx-regressiontests.tar.gz
682 - source $INSTALL_DIR/bin/GMXRC
684 - 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
687 - regressiontests/gmxtest.xml
694 - .rules:merge-requests
695 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
697 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
698 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
702 - job: gromacs:gcc-7:build
704 gromacs:gcc-8-cuda-11.0:test:
707 - .rules:merge-requests
708 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
710 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
711 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
715 - job: gromacs:gcc-8-cuda-11.0:build
717 gromacs:clang-8:test:
720 - .rules:merge-requests
721 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
723 - job: gromacs:clang-8:build
725 gromacs:clang-TSAN:test:
728 - .rules:merge-requests
729 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
731 - job: gromacs:clang-TSAN:build
733 gromacs:clang-ASAN:test:
737 - .rules:merge-requests
738 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
740 CTEST_RUN_MODE: "ExperimentalMemCheck"
744 - job: gromacs:clang-ASAN:build
746 gromacs:clang-UBSAN:test:
750 - .rules:merge-requests
751 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
755 - job: gromacs:clang-UBSAN:build
757 gromacs:oneapi-2021.1-beta08-opencl:test:
760 - .rules:merge-requests
761 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
763 - job: gromacs:oneapi-2021.1-beta08-opencl:build
765 # Necessary to override gitlab default 'set -e' which breaks Intel's
768 - source /opt/intel/oneapi/setvars.sh
770 gromacs:clang-9-mpi:test:
773 - .rules:merge-requests
774 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
778 - job: gromacs:clang-9-mpi:build
780 gromacs:gcc-7:regressiontest:
782 - .gromacs:base:regressiontest
783 - .rules:merge-requests
784 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
786 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
787 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
788 REGRESSIONTEST_PME_RANK_NUMBER: 0
789 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
790 REGRESSIONTEST_OMP_RANK_NUMBER: 1
794 - job: gromacs:gcc-7:build
795 - job: regressiontests:prepare
797 gromacs:gcc-8-cuda-11.0:regressiontest:
799 - .gromacs:base:regressiontest
800 - .rules:merge-requests
801 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
803 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
804 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
805 REGRESSIONTEST_PME_RANK_NUMBER: 0
806 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
807 REGRESSIONTEST_OMP_RANK_NUMBER: 1
811 - job: gromacs:gcc-8-cuda-11.0:build
812 - job: regressiontests:prepare
814 gromacs:clang-8:regressiontest:
816 - .gromacs:base:regressiontest
817 - .rules:merge-requests
818 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
822 - job: gromacs:clang-8:build
823 - job: regressiontests:prepare
825 gromacs:clang-TSAN:regressiontest:
827 - .gromacs:base:regressiontest
828 - .rules:merge-requests
829 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
833 - job: gromacs:clang-TSAN:build
834 - job: regressiontests:prepare
836 gromacs:clang-ASAN:regressiontest:
838 - .gromacs:base:regressiontest
840 - .rules:merge-requests
841 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
845 - job: gromacs:clang-ASAN:build
846 - job: regressiontests:prepare
848 gromacs:clang-9:regressiontest:
850 - .gromacs:base:regressiontest
851 - .rules:merge-requests
852 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
854 REGRESSIONTEST_DOUBLE: "-double"
855 REGRESSIONTEST_PARALLEL: "-np"
859 - job: gromacs:clang-9-mpi:build
860 - job: regressiontests:prepare
862 gromacs:oneapi-2021.1-beta08-opencl:regressiontest:
864 - .gromacs:base:regressiontest
865 - .rules:merge-requests
866 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
868 - job: gromacs:oneapi-2021.1-beta08-opencl:build
869 - job: regressiontests:prepare
871 # Necessary to override gitlab default 'set -e' which breaks Intel's
874 - source /opt/intel/oneapi/setvars.sh
876 gromacs:gcc-8-cuda-11.0:release:test:
879 - .rules:nightly-only-for-release
881 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
883 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
884 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
885 BUILD_DIR: release-builds-gcc
889 - job: gromacs:gcc-8-cuda-11.0:release:configure
890 - job: gromacs:gcc-8-cuda-11.0:release:build
892 gromacs:gcc-7:release:test:
895 - .rules:nightly-only-for-release
897 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
899 BUILD_DIR: release-builds-gcc
901 - job: gromacs:gcc-7:release:configure
902 - job: gromacs:gcc-7:release:build
904 gromacs:clang-9:release:test:
907 - .rules:nightly-only-for-release
909 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
911 BUILD_DIR: release-builds-clang
913 - job: gromacs:clang-9:release:configure
914 - job: gromacs:clang-9:release:build
916 gromacs:clang-8-cuda-10.1:release:test:
919 - .rules:nightly-only-for-release
921 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
923 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
924 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
925 BUILD_DIR: release-builds-clang
929 - job: gromacs:clang-8-cuda-10.1:release:configure
930 - job: gromacs:clang-8-cuda-10.1:release:build
932 gromacs:oneapi-2021.1-beta08-opencl:release:test:
935 - .rules:nightly-only-for-release
937 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
939 BUILD_DIR: release-builds-oneapi
941 - job: gromacs:oneapi-2021.1-beta08-opencl:release:configure
942 - job: gromacs:oneapi-2021.1-beta08-opencl:release:build
944 # Necessary to override gitlab default 'set -e' which breaks Intel's
947 - source /opt/intel/oneapi/setvars.sh
949 gromacs:gcc-7:release:regressiontest:
951 - .gromacs:base:regressiontest
952 - .rules:nightly-only-for-release
954 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
956 BUILD_DIR: release-builds-gcc
960 - job: gromacs:gcc-7:release:build
961 - job: regressiontests:package
963 gromacs:clang-9:release:regressiontest:
965 - .gromacs:base:regressiontest
966 - .rules:nightly-only-for-release
968 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
970 BUILD_DIR: release-builds-clang
971 REGRESSIONTEST_DOUBLE: "-double"
972 REGRESSIONTEST_PARALLEL: "-np"
976 - job: gromacs:clang-9:release:build
977 - job: regressiontests:package
979 gromacs:clang-8-cuda-10.1:release:regressiontest:
981 - .gromacs:base:regressiontest
982 - .rules:nightly-only-for-release
984 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
986 BUILD_DIR: release-builds-clang
987 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
988 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
989 REGRESSIONTEST_PME_RANK_NUMBER: 0
990 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
991 REGRESSIONTEST_OMP_RANK_NUMBER: 1
995 - job: gromacs:clang-8-cuda-10.1:release:build
996 - job: regressiontests:package
998 gromacs:oneapi-2021.1-beta08-opencl:release:regressiontest:
1000 - .gromacs:base:regressiontest
1001 - .rules:nightly-only-for-release
1002 stage: release-tests
1003 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
1005 BUILD_DIR: release-builds-oneapi
1006 REGRESSIONTEST_PME_RANK_NUMBER: 0
1007 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1008 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1010 - job: gromacs:oneapi-2021.1-beta08-opencl:release:build
1011 - job: regressiontests:package
1013 # Necessary to override gitlab default 'set -e' which breaks Intel's
1016 - source /opt/intel/oneapi/setvars.sh