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 gromacs:clang-UBSAN:configure:
305 - .gromacs:base:configure
307 - .rules:merge-requests
308 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
310 COMPILER_MAJOR_VERSION: 8
311 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
313 gromacs:gcc-8-cuda-11.0:release:configure:
315 - .gromacs:base:release:configure
319 - .rules:nightly-only-for-release
320 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
322 COMPILER_MAJOR_VERSION: 8
323 RELEASE_BUILD_DIR: release-builds-gcc
324 CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
325 CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
326 CMAKE_REGRESSIONTEST_OPTIONS: ""
329 - regressiontests:package
330 - prepare-release-version
332 gromacs:gcc-7:release:configure:
334 - .gromacs:base:release:configure
337 - .rules:nightly-only-for-release
338 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
340 COMPILER_MAJOR_VERSION: 7
341 CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
342 RELEASE_BUILD_DIR: release-builds-gcc
343 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
346 - regressiontests:package
347 - prepare-release-version
349 gromacs:clang-9:release:configure:
351 - .gromacs:base:release:configure
354 - .rules:nightly-only-for-release
355 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
357 COMPILER_MAJOR_VERSION: 9
358 RELEASE_BUILD_DIR: release-builds-clang
359 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
360 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
363 - regressiontests:package
364 - prepare-release-version
366 gromacs:clang-8-cuda-10.1:release:configure:
368 - .gromacs:base:release:configure
371 - .rules:nightly-only-for-release
372 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
374 COMPILER_MAJOR_VERSION: 8
375 RELEASE_BUILD_DIR: release-builds-clang
376 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
378 gromacs:oneapi-2021.1-beta08-opencl:release:configure:
380 - .gromacs:base:release:configure
383 - .rules:nightly-only-for-release
384 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
386 COMPILER_MAJOR_VERSION: 2021
387 RELEASE_BUILD_DIR: release-builds-oneapi
389 # Jobs running during build stage
395 - cmake --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
396 - cmake --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
397 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
398 | grep -v "CMake" | tee buildErrors.log || true
399 - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
400 - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
401 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
402 - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
410 .gromacs:static-analyzer-build:
414 - scan-build -o scan_html cmake --build . -- -j8 2>&1 | tee buildLogFile.log
415 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
416 | grep -v "CMake" | tee buildErrors.log || true
417 - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
418 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
423 - $BUILD_DIR/scan_html
428 - .gromacs:base:build
429 - .before_script:default
431 - .rules:merge-requests
432 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
434 - job: gromacs:gcc-7:configure
437 gromacs:gcc-8-cuda-11.0:build:
440 - .gromacs:base:build
441 - .before_script:default
443 - .rules:merge-requests
444 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
446 - job: gromacs:gcc-8-cuda-11.0:configure
448 gromacs:clang-TSAN:build:
451 - .gromacs:base:build
454 - .rules:merge-requests
455 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
457 - job: gromacs:clang-TSAN:configure
459 gromacs:clang-ASAN:build:
462 - .gromacs:base:build
465 - .rules:merge-requests
466 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
470 - job: gromacs:clang-ASAN:configure
472 gromacs:clang-UBSAN:build:
475 - .gromacs:base:build
478 - .rules:merge-requests
479 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
483 - job: gromacs:clang-UBSAN:configure
485 gromacs:clang-static-analyzer:build:
488 - .gromacs:static-analyzer-build
491 - .rules:merge-requests
492 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
496 - job: gromacs:clang-static-analyzer:configure
498 gromacs:clang-8:build:
501 - .gromacs:base:build
502 - .before_script:default
504 - .rules:merge-requests
505 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
507 - job: gromacs:clang-8:configure
509 gromacs:oneapi-2021.1-beta08-opencl:build:
512 - .gromacs:base:build
515 - .rules:merge-requests
516 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
518 - job: gromacs:oneapi-2021.1-beta08-opencl:configure
520 gromacs:clang-9-mpi:build:
523 - .gromacs:base:build
524 - .before_script:default
526 - .rules:merge-requests
527 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
529 - job: gromacs:clang-9-mpi:configure
531 gromacs:gcc-8-cuda-11.0:release:build:
534 - .gromacs:base:build
535 - .before_script:default
537 - .rules:nightly-only-for-release
540 BUILD_DIR: release-builds-gcc
541 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
543 - job: gromacs:gcc-8-cuda-11.0:release:configure
545 gromacs:gcc-7:release:build:
548 - .gromacs:base:build
549 - .before_script:default
551 - .rules:nightly-only-for-release
554 BUILD_DIR: release-builds-gcc
555 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
557 - job: gromacs:gcc-7:release:configure
559 gromacs:clang-9:release:build:
562 - .gromacs:base:build
563 - .before_script:default
565 - .rules:nightly-only-for-release
568 BUILD_DIR: release-builds-clang
569 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
571 - job: gromacs:clang-9:release:configure
573 gromacs:clang-8-cuda-10.1:release:build:
576 - .gromacs:base:build
577 - .before_script:default
579 - .rules:nightly-only-for-release
582 BUILD_DIR: release-builds-clang
583 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
585 - job: gromacs:clang-8-cuda-10.1:release:configure
587 gromacs:oneapi-2021.1-beta08-opencl:release:build:
590 - .gromacs:base:build
594 - .rules:nightly-only-for-release
597 BUILD_DIR: release-builds-oneapi
598 COMPILER_MAJOR_VERSION: 2021
599 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
601 - job: gromacs:oneapi-2021.1-beta08-opencl:release:configure
603 # Jobs running during test stage
613 CTEST_RUN_MODE: "ExperimentalTest"
616 - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
617 # Needed to run MPI enabled code in the docker images, until we set up different users
618 - export OMPI_ALLOW_RUN_AS_ROOT=1
619 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
620 - 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"
621 # If $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES is not set and we have GPUs, set it
622 - if [ -z $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES ] && [ -n $KUBERNETES_EXTENDED_RESOURCE_NAME ] ; then
623 if grep -q '/gpu$' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
624 echo "export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES=\"$KUBERNETES_EXTENDED_RESOURCE_LIMIT\"";
625 export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES="$KUBERNETES_EXTENDED_RESOURCE_LIMIT";
628 - if grep -qF 'nvidia.com/gpu' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
631 - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
632 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
633 ctestLog.log | tee ctestErrors.log
634 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
635 - if [ -s ctestErrors.log ] ; then
636 echo "Error during running ctest";
642 junit: $BUILD_DIR/JUnitTestResults.xml
649 .gromacs:base:regressiontest:
653 KUBERNETES_CPU_LIMIT: 4
654 KUBERNETES_CPU_REQUEST: 4
655 KUBERNETES_MEMORY_REQUEST: 4Gi
656 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
657 REGRESSIONTEST_OMP_RANK_NUMBER: 2
658 REGRESSIONTEST_PME_RANK_NUMBER: 1
659 REGRESSIONTEST_MPI_RUN_COMMAND: ""
660 REGRESSIONTEST_DOUBLE: ""
661 REGRESSIONTEST_PARALLEL: "-nt"
667 - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
668 - 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"
669 # Needed to run MPI enabled code in the docker images, until we set up different users
670 - export OMPI_ALLOW_RUN_AS_ROOT=1
671 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
672 - tar xzf gmx-regressiontests.tar.gz
673 - source $INSTALL_DIR/bin/GMXRC
675 - 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
678 - regressiontests/gmxtest.xml
685 - .rules:merge-requests
686 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
688 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
689 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
690 LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
694 - job: gromacs:gcc-7:build
696 gromacs:gcc-8-cuda-11.0:test:
699 - .rules:merge-requests
700 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
702 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
703 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
707 - job: gromacs:gcc-8-cuda-11.0:build
709 gromacs:clang-8:test:
712 - .rules:merge-requests
713 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
715 - job: gromacs:clang-8:build
717 gromacs:clang-TSAN:test:
720 - .rules:merge-requests
721 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
723 - job: gromacs:clang-TSAN:build
725 gromacs:clang-ASAN:test:
729 - .rules:merge-requests
730 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
732 CTEST_RUN_MODE: "ExperimentalMemCheck"
736 - job: gromacs:clang-ASAN:build
738 gromacs:clang-UBSAN:test:
742 - .rules:merge-requests
743 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
747 - job: gromacs:clang-UBSAN:build
749 gromacs:oneapi-2021.1-beta08-opencl:test:
753 - .rules:merge-requests
754 image: gromacs/cmake-3.17.2-oneapi-2021.1-beta08-master
756 - job: gromacs:oneapi-2021.1-beta08-opencl:build
758 gromacs:clang-9-mpi:test:
761 - .rules:merge-requests
762 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
766 - job: gromacs:clang-9-mpi:build
768 gromacs:gcc-7:regressiontest:
770 - .gromacs:base:regressiontest
771 - .rules:merge-requests
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