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: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-11.0:release:configure:
305 - .gromacs:base:release:configure
309 - .rules:nightly-only-for-release
310 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-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=RelWithDebInfo"
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=RelWithDebInfo"
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
386 .gromacs:static-analyzer-build:
390 - scan-build -o scan_html cmake --build . -- -j8 2>&1 | tee buildLogFile.log
391 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
392 | grep -v "CMake" | tee buildErrors.log || true
393 - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
394 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
399 - $BUILD_DIR/scan_html
404 - .gromacs:base:build
405 - .before_script:default
407 - .rules:merge-requests
408 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
410 - job: gromacs:gcc-7:configure
413 gromacs:gcc-8-cuda-11.0:build:
416 - .gromacs:base:build
417 - .before_script:default
419 - .rules:merge-requests
420 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
422 - job: gromacs:gcc-8-cuda-11.0:configure
424 gromacs:clang-TSAN:build:
427 - .gromacs:base:build
430 - .rules:merge-requests
431 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
433 - job: gromacs:clang-TSAN:configure
435 gromacs:clang-ASAN:build:
438 - .gromacs:base:build
441 - .rules:merge-requests
442 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
446 - job: gromacs:clang-ASAN:configure
448 gromacs:clang-UBSAN:build:
451 - .gromacs:base:build
454 - .rules:merge-requests
455 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
459 - job: gromacs:clang-UBSAN:configure
461 gromacs:clang-static-analyzer:build:
464 - .gromacs:static-analyzer-build
467 - .rules:merge-requests
468 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
472 - job: gromacs:clang-static-analyzer:configure
474 gromacs:clang-8:build:
477 - .gromacs:base:build
478 - .before_script:default
480 - .rules:merge-requests
481 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
483 - job: gromacs:clang-8:configure
485 gromacs:clang-9-mpi:build:
488 - .gromacs:base:build
489 - .before_script:default
491 - .rules:merge-requests
492 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
494 - job: gromacs:clang-9-mpi:configure
496 gromacs:gcc-8-cuda-11.0:release:build:
499 - .gromacs:base:build
500 - .before_script:default
502 - .rules:nightly-only-for-release
505 BUILD_DIR: release-builds-gcc
506 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
508 - job: gromacs:gcc-8-cuda-11.0:release:configure
510 gromacs:gcc-7:release:build:
513 - .gromacs:base:build
514 - .before_script:default
516 - .rules:nightly-only-for-release
519 BUILD_DIR: release-builds-gcc
520 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
522 - job: gromacs:gcc-7:release:configure
524 gromacs:clang-9:release:build:
527 - .gromacs:base:build
528 - .before_script:default
530 - .rules:nightly-only-for-release
533 BUILD_DIR: release-builds-clang
534 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
536 - job: gromacs:clang-9:release:configure
538 gromacs:clang-8-cuda-10.1:release:build:
541 - .gromacs:base:build
542 - .before_script:default
544 - .rules:nightly-only-for-release
547 BUILD_DIR: release-builds-clang
548 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
550 - job: gromacs:clang-8-cuda-10.1:release:configure
552 # Jobs running during test stage
562 CTEST_RUN_MODE: "ExperimentalTest"
565 - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
566 # Needed to run MPI enabled code in the docker images, until we set up different users
567 - export OMPI_ALLOW_RUN_AS_ROOT=1
568 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
569 - 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"
570 - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
571 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
572 ctestLog.log | tee ctestErrors.log
573 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
574 - if [ -s ctestErrors.log ] ; then
575 echo "Error during running ctest";
581 junit: $BUILD_DIR/JUnitTestResults.xml
588 .gromacs:base:regressiontest:
592 KUBERNETES_CPU_LIMIT: 4
593 KUBERNETES_CPU_REQUEST: 4
594 KUBERNETES_MEMORY_REQUEST: 4Gi
595 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
596 REGRESSIONTEST_OMP_RANK_NUMBER: 2
597 REGRESSIONTEST_PME_RANK_NUMBER: 1
598 REGRESSIONTEST_MPI_RUN_COMMAND: ""
599 REGRESSIONTEST_DOUBLE: ""
600 REGRESSIONTEST_PARALLEL: "-nt"
606 - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
607 - 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"
608 # Needed to run MPI enabled code in the docker images, until we set up different users
609 - export OMPI_ALLOW_RUN_AS_ROOT=1
610 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
611 - tar xzf gmx-regressiontests.tar.gz
612 - source $INSTALL_DIR/bin/GMXRC
614 - 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
617 - regressiontests/gmxtest.xml
624 - .rules:merge-requests
625 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
627 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
628 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
632 - job: gromacs:gcc-7:build
634 gromacs:gcc-8-cuda-11.0:test:
637 - .rules:merge-requests
638 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
640 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
641 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
645 - job: gromacs:gcc-8-cuda-11.0:build
647 gromacs:clang-8:test:
650 - .rules:merge-requests
651 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
653 - job: gromacs:clang-8:build
655 gromacs:clang-TSAN:test:
658 - .rules:merge-requests
659 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
661 - job: gromacs:clang-TSAN:build
663 gromacs:clang-ASAN:test:
667 - .rules:merge-requests
668 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
670 CTEST_RUN_MODE: "ExperimentalMemCheck"
674 - job: gromacs:clang-ASAN:build
676 gromacs:clang-UBSAN:test:
680 - .rules:merge-requests
681 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
685 - job: gromacs:clang-UBSAN:build
687 gromacs:clang-9-mpi:test:
690 - .rules:merge-requests
691 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
695 - job: gromacs:clang-9-mpi:build
697 gromacs:gcc-7:regressiontest:
699 - .gromacs:base:regressiontest
700 - .rules:merge-requests
701 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
703 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
704 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
705 REGRESSIONTEST_PME_RANK_NUMBER: 0
706 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
707 REGRESSIONTEST_OMP_RANK_NUMBER: 1
711 - job: gromacs:gcc-7:build
712 - job: regressiontests:prepare
714 gromacs:gcc-8-cuda-11.0:regressiontest:
716 - .gromacs:base:regressiontest
717 - .rules:merge-requests
718 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
720 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
721 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
722 REGRESSIONTEST_PME_RANK_NUMBER: 0
723 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
724 REGRESSIONTEST_OMP_RANK_NUMBER: 1
728 - job: gromacs:gcc-8-cuda-11.0:build
729 - job: regressiontests:prepare
731 gromacs:clang-8:regressiontest:
733 - .gromacs:base:regressiontest
734 - .rules:merge-requests
735 image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
739 - job: gromacs:clang-8:build
740 - job: regressiontests:prepare
742 gromacs:clang-TSAN:regressiontest:
744 - .gromacs:base:regressiontest
745 - .rules:merge-requests
746 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
750 - job: gromacs:clang-TSAN:build
751 - job: regressiontests:prepare
753 gromacs:clang-ASAN:regressiontest:
755 - .gromacs:base:regressiontest
757 - .rules:merge-requests
758 image: gromacs/cmake-3.13.0-llvm-8-tsan-master
762 - job: gromacs:clang-ASAN:build
763 - job: regressiontests:prepare
765 gromacs:clang-9:regressiontest:
767 - .gromacs:base:regressiontest
768 - .rules:merge-requests
769 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
771 REGRESSIONTEST_DOUBLE: "-double"
772 REGRESSIONTEST_PARALLEL: "-np"
776 - job: gromacs:clang-9-mpi:build
777 - job: regressiontests:prepare
779 gromacs:gcc-8-cuda-11.0:release:test:
782 - .rules:nightly-only-for-release
784 image: gromacs/cmake-3.15.7-gcc-8-cuda-11.0-nvidiaopencl-clfft-openmpi-master
786 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
787 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
788 BUILD_DIR: release-builds-gcc
792 - job: gromacs:gcc-8-cuda-11.0:release:configure
793 - job: gromacs:gcc-8-cuda-11.0:release:build
795 gromacs:gcc-7:release:test:
798 - .rules:nightly-only-for-release
800 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
802 BUILD_DIR: release-builds-gcc
804 - job: gromacs:gcc-7:release:configure
805 - job: gromacs:gcc-7:release:build
807 gromacs:clang-9:release:test:
810 - .rules:nightly-only-for-release
812 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
814 BUILD_DIR: release-builds-clang
816 - job: gromacs:clang-9:release:configure
817 - job: gromacs:clang-9:release:build
819 gromacs:clang-8-cuda-10.1:release:test:
822 - .rules:nightly-only-for-release
824 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
826 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
827 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
828 BUILD_DIR: release-builds-clang
832 - job: gromacs:clang-8-cuda-10.1:release:configure
833 - job: gromacs:clang-8-cuda-10.1:release:build
835 gromacs:gcc-7:release:regressiontest:
837 - .gromacs:base:regressiontest
838 - .rules:nightly-only-for-release
840 image: gromacs/cmake-3.13.0-gcc-7-amdopencl-clfft-openmpi-master
842 BUILD_DIR: release-builds-gcc
846 - job: gromacs:gcc-7:release:build
847 - job: regressiontests:package
849 gromacs:clang-9:release:regressiontest:
851 - .gromacs:base:regressiontest
852 - .rules:nightly-only-for-release
854 image: gromacs/cmake-3.15.7-llvm-9-openmpi-master
856 BUILD_DIR: release-builds-clang
857 REGRESSIONTEST_DOUBLE: "-double"
858 REGRESSIONTEST_PARALLEL: "-np"
862 - job: gromacs:clang-9:release:build
863 - job: regressiontests:package
865 gromacs:clang-8-cuda-10.1:release:regressiontest:
867 - .gromacs:base:regressiontest
868 - .rules:nightly-only-for-release
870 image: gromacs/cmake-3.15.7-llvm-8-cuda-10.1-openmpi-master
872 BUILD_DIR: release-builds-clang
873 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
874 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
875 REGRESSIONTEST_PME_RANK_NUMBER: 0
876 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
877 REGRESSIONTEST_OMP_RANK_NUMBER: 1
881 - job: gromacs:clang-8-cuda-10.1:release:build
882 - job: regressiontests:package