1 # Build, test, and install variously configured GROMACS installations.
3 # Initial build that always needs to pass before follow-up stages run
11 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
13 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
14 KUBERNETES_CPU_LIMIT: 8
15 KUBERNETES_CPU_REQUEST: 4
16 KUBERNETES_MEMORY_REQUEST: 8Gi
17 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
18 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
19 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
20 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
21 CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
22 CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
23 COMPILER_MAJOR_VERSION: 9
24 BUILD_DIR: simple-build
26 - CMAKE=${CMAKE:-$(which cmake)}
27 - echo $CMAKE_COMPILER_SCRIPT
28 - echo $CMAKE_EXTRA_OPTIONS
29 - echo $CMAKE_SIMD_OPTIONS
30 - echo $CMAKE_GPU_OPTIONS
31 - echo $CMAKE_MPI_OPTIONS
32 - echo $CMAKE_PRECISION_OPTIONS
33 - echo $CMAKE_BUILD_TYPE_OPTIONS
34 - echo $CMAKE_GMXAPI_OPTIONS
35 - if [[ -d $BUILD_DIR ]] ; then
36 echo "Cleaning up build directory" ;
37 rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
39 echo "Preparing new build directory" ;
44 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
45 $CMAKE_COMPILER_SCRIPT
49 $CMAKE_PRECISION_OPTIONS
50 $CMAKE_BUILD_TYPE_OPTIONS
53 -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
54 2>&1 | tee cmakeLog.log
55 - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
56 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
57 - $CMAKE --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
58 - $CMAKE --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
59 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
60 | grep -v "CMake" | tee buildErrors.log || true
61 - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
62 - $CMAKE --build . --target install 2>&1 | tee installBuildLogFile.log
63 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
64 - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
65 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
66 ctestLog.log | tee ctestErrors.log
67 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
68 - if [ -s ctestErrors.log ] ; then
69 echo "Error during running ctest";
75 junit: $BUILD_DIR/JUnitTestResults.xml
81 # Jobs running in first pre-build stage
83 .gromacs:base:configure:
86 stage: configure-build
89 KUBERNETES_CPU_LIMIT: 1
90 KUBERNETES_CPU_REQUEST: 1
91 KUBERNETES_MEMORY_REQUEST: 2Gi
92 CMAKE_COMPILER_SCRIPT: ""
93 CMAKE_EXTRA_OPTIONS: ""
94 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
95 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
96 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
97 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
98 CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
100 - CMAKE=${CMAKE:-$(which cmake)}
101 - echo $CMAKE_COMPILER_SCRIPT
102 - echo $CMAKE_EXTRA_OPTIONS
103 - echo $CMAKE_SIMD_OPTIONS
104 - echo $CMAKE_GPU_OPTIONS
105 - echo $CMAKE_MPI_OPTIONS
106 - echo $CMAKE_PRECISION_OPTIONS
107 - echo $CMAKE_BUILD_TYPE_OPTIONS
108 - echo $CMAKE_GMXAPI_OPTIONS
109 - if [[ -d $BUILD_DIR ]] ; then
110 rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
112 echo "Preparing new build directory" ;
117 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
118 $CMAKE_COMPILER_SCRIPT
122 $CMAKE_PRECISION_OPTIONS
123 $CMAKE_BUILD_TYPE_OPTIONS
125 $CMAKE_GMXAPI_OPTIONS
126 -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
127 2>&1 | tee cmakeLog.log
128 - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
129 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
136 .gromacs:base:release:configure:
139 stage: release-configure
142 KUBERNETES_CPU_LIMIT: 1
143 KUBERNETES_CPU_REQUEST: 1
144 KUBERNETES_MEMORY_REQUEST: 2Gi
145 CMAKE_COMPILER_SCRIPT: ""
146 CMAKE_EXTRA_OPTIONS: ""
147 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
148 CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
149 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
150 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
151 CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
152 CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
153 RELEASE_BUILD_DIR: release-builds
154 RELEASE_SOURCE: release-source-from-tarball
155 RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
157 - CMAKE=${CMAKE:-$(which cmake)}
158 - VERSION=`cat version.json |
159 python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
160 - if [[ $GROMACS_RELEASE != "true" ]] ; then
161 VERSION=$VERSION-dev ;
163 - SOURCENAME=gromacs-$VERSION
164 - SOURCETARBALL=$SOURCENAME.tar.gz
165 - REGTESTNAME=regressiontests-$VERSION
166 - REGTESTTARBALL=$REGTESTNAME.tar.gz
167 - echo "$SOURCETARBALL"
168 - echo "$REGTESTTARBALL"
169 - RELEASE_TARBALLS=release-tarballs
170 - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
171 - mv $SOURCETARBALL $RELEASE_TARBALLS
172 - mv $REGTESTTARBALL $RELEASE_TARBALLS
173 - cd $RELEASE_TARBALLS
174 # We rename the source and regressiontest directories
175 # to have names for them that don't change for different versions.
176 - tar -xf $SOURCETARBALL
177 - mv $SOURCENAME ../$RELEASE_SOURCE
178 - tar -xf $REGTESTTARBALL
179 - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
180 - rm $SOURCETARBALL $REGTESTTARBALL
182 - echo $CMAKE_COMPILER_SCRIPT
183 - echo $CMAKE_EXTRA_OPTIONS
184 - echo $CMAKE_SIMD_OPTIONS
185 - echo $CMAKE_GPU_OPTIONS
186 - echo $CMAKE_MPI_OPTIONS
187 - echo $CMAKE_PRECISION_OPTIONS
188 - echo $CMAKE_BUILD_TYPE_OPTIONS
189 - echo $CMAKE_GMXAPI_OPTIONS
190 - if [[ -d $RELEASE_BUILD_DIR ]] ; then
191 echo "Cleaning up build directory" ;
192 rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
194 echo "Preparing new build directory" ;
195 mkdir $RELEASE_BUILD_DIR ;
197 - cd $RELEASE_BUILD_DIR
198 - cmake ../$RELEASE_SOURCE/
199 -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
200 $CMAKE_COMPILER_SCRIPT
204 $CMAKE_PRECISION_OPTIONS
205 $CMAKE_BUILD_TYPE_OPTIONS
207 $CMAKE_GMXAPI_OPTIONS
208 $CMAKE_REGRESSIONTEST_OPTIONS
209 -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR
210 2>&1 | tee cmakeLog.log
211 - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
212 - if [ -s cmakeErrors.log ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
218 - $RELEASE_REGRESSIONTESTS
221 # Templates for configuration stage
223 gromacs:gcc-10:configure:
225 - .gromacs:base:configure
228 - .rules:merge-and-post-merge-acceptance
229 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
231 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
232 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
233 CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON -DGMX_INSTALL_LEGACY_API=ON"
234 COMPILER_MAJOR_VERSION: 10
236 gromacs:clang-8-cuda-10.0:configure:
238 - .gromacs:base:configure
241 - .rules:merge-and-post-merge-acceptance
242 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
244 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
245 CMAKE_SIMD_OPTIONS: "-DGMX_USE_SIMD_KERNELS=off"
246 CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_CUDA=ON"
247 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithDebInfo"
248 COMPILER_MAJOR_VERSION: 8
250 gromacs:gcc-7-cuda-10.2:configure:
252 - .gromacs:base:configure
255 - .rules:merge-and-post-merge-acceptance
256 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
258 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
259 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
260 COMPILER_MAJOR_VERSION: 7
262 gromacs:gcc-8-cuda-11.0:configureMPI:
264 - .gromacs:base:configure
268 - .rules:merge-and-post-merge-acceptance
269 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
271 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
272 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
273 COMPILER_MAJOR_VERSION: 8
275 gromacs:clang-TSAN:configure:
277 - .gromacs:base:configure
279 - .rules:merge-and-post-merge-acceptance
280 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
282 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
283 COMPILER_MAJOR_VERSION: 8
284 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
286 gromacs:icc-2021.1:configure:
288 - .gromacs:base:configure
289 - .use-icc-oneapi:base
290 - .rules:merge-and-post-merge-acceptance
291 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
293 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
294 COMPILER_MAJOR_VERSION: 2021
296 gromacs:clang-8:configure:
298 - .gromacs:base:configure
300 - .rules:merge-requests
301 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
303 COMPILER_MAJOR_VERSION: 8
305 gromacs:clang-9-mpi:configure:
307 - .gromacs:base:configure
310 - .rules:merge-requests
311 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
313 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
314 COMPILER_MAJOR_VERSION: 9
315 CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
317 gromacs:clang-static-analyzer:configure:
319 - .gromacs:base:configure
321 - .rules:merge-requests
322 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
324 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
325 CMAKE_COMPILER_SCRIPT: "-DCMAKE_CXX_COMPILER=/usr/local/libexec/c++-analyzer -DCMAKE_C_COMPILER=gcc"
326 CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_ANALYZER=ON -DGMX_OPENMP=OFF -DGMX_USE_RDTSCP=OFF -DGMX_FFT_LIBRARY=fftpack -DGMX_DEVELOPER_BUILD=ON"
327 CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
329 gromacs:clang-ASAN:configure:
331 - .gromacs:base:configure
333 - .rules:merge-requests
334 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
336 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
337 COMPILER_MAJOR_VERSION: 8
338 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=ASAN"
340 gromacs:oneapi-2021.1.1-opencl:configure:
342 - .gromacs:base:configure
345 - .rules:merge-requests
346 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
348 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
349 COMPILER_MAJOR_VERSION: 2021
351 gromacs:oneapi-2021.1.1-sycl:configure:
353 - .gromacs:base:configure
356 - .rules:merge-and-post-merge-acceptance
357 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
359 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
360 COMPILER_MAJOR_VERSION: 2021
362 gromacs:clang-UBSAN:configure:
364 - .gromacs:base:configure
366 - .rules:merge-and-post-merge-acceptance
367 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
369 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
370 COMPILER_MAJOR_VERSION: 8
371 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
373 gromacs:gcc-8-cuda-11.0:release:configure:
375 - .gromacs:base:release:configure
379 - .rules:nightly-only-for-release
380 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
382 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
383 COMPILER_MAJOR_VERSION: 8
384 RELEASE_BUILD_DIR: release-builds-gcc
385 CMAKE_EXTRA_OPTIONS: "-DGMX_BUILD_MDRUN_ONLY=ON"
386 CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
387 CMAKE_REGRESSIONTEST_OPTIONS: ""
390 - regressiontests:package
391 - prepare-release-version
393 gromacs:gcc-9:release:configure:
395 - .gromacs:base:release:configure
398 - .rules:nightly-only-for-release
399 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
401 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
402 COMPILER_MAJOR_VERSION: 9
403 RELEASE_BUILD_DIR: release-builds-gcc
404 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
407 - regressiontests:package
408 - prepare-release-version
410 gromacs:clang-9:release:configure:
412 - .gromacs:base:release:configure
415 - .rules:nightly-only-for-release
416 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
418 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
419 COMPILER_MAJOR_VERSION: 9
420 RELEASE_BUILD_DIR: release-builds-clang
421 CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
422 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
425 - regressiontests:package
426 - prepare-release-version
428 gromacs:clang-8-cuda-10.1:release:configure:
430 - .gromacs:base:release:configure
433 - .rules:nightly-only-for-release
434 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
436 COMPILER_MAJOR_VERSION: 8
437 RELEASE_BUILD_DIR: release-builds-clang
438 CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
440 gromacs:oneapi-2021.1.1-opencl:release:configure:
442 - .gromacs:base:release:configure
445 - .rules:nightly-only-for-release
446 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
448 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
449 COMPILER_MAJOR_VERSION: 2021
450 RELEASE_BUILD_DIR: release-builds-oneapi
452 # Jobs running during build stage
457 - CMAKE=${CMAKE:-$(which cmake)}
459 - $CMAKE --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log
460 - $CMAKE --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log
461 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
462 | grep -v "CMake" | tee buildErrors.log || true
463 - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
464 - $CMAKE --build . --target install 2>&1 | tee installBuildLogFile.log
465 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
466 - for file in `find . -mindepth 1 -name "*.o" ! -type l` ; do echo $file ; rm $file ; done 2>&1 > remove-build-objects.log
474 .gromacs:static-analyzer-build:
477 - CMAKE=${CMAKE:-$(which cmake)}
479 - scan-build -o scan_html $CMAKE --build . -- -j8 2>&1 | tee buildLogFile.log
480 - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
481 | grep -v "CMake" | tee buildErrors.log || true
482 - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
483 - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
488 - $BUILD_DIR/scan_html
490 gromacs:gcc-10:build:
493 - .gromacs:base:build
494 - .before_script:default
496 - .rules:merge-and-post-merge-acceptance
497 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
499 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
501 - job: gromacs:gcc-10:configure
503 gromacs:clang-8-cuda-10.0:build:
506 - .gromacs:base:build
509 - .rules:merge-and-post-merge-acceptance
510 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
512 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
514 - job: gromacs:clang-8-cuda-10.0:configure
516 gromacs:gcc-7-cuda-10.2:build:
519 - .gromacs:base:build
520 - .before_script:default
522 - .rules:merge-and-post-merge-acceptance
523 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
525 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
527 - job: gromacs:gcc-7-cuda-10.2:configure
529 gromacs:gcc-8-cuda-11.0:buildMPI:
532 - .gromacs:base:build
533 - .before_script:default
535 - .rules:merge-and-post-merge-acceptance
536 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
538 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
540 - job: gromacs:gcc-8-cuda-11.0:configureMPI
542 gromacs:clang-TSAN:build:
545 - .gromacs:base:build
548 - .rules:merge-and-post-merge-acceptance
549 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
551 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
553 - job: gromacs:clang-TSAN:configure
555 gromacs:icc-2021.1:build:
558 - .gromacs:base:build
559 - .use-icc-oneapi:base
560 - .rules:post-merge-acceptance
561 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
563 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
565 - job: gromacs:icc-2021.1:configure
567 gromacs:clang-ASAN:build:
570 - .gromacs:base:build
573 - .rules:merge-requests
574 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
576 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
580 - job: gromacs:clang-ASAN:configure
582 gromacs:clang-UBSAN:build:
585 - .gromacs:base:build
588 - .rules:merge-and-post-merge-acceptance
589 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
591 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
595 - job: gromacs:clang-UBSAN:configure
597 gromacs:clang-static-analyzer:build:
600 - .gromacs:static-analyzer-build
603 - .rules:merge-requests
604 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
606 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
610 - job: gromacs:clang-static-analyzer:configure
612 gromacs:clang-8:build:
615 - .gromacs:base:build
616 - .before_script:default
618 - .rules:merge-requests
619 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
621 - job: gromacs:clang-8:configure
623 gromacs:oneapi-2021.1.1-opencl:build:
626 - .gromacs:base:build
629 - .rules:merge-requests
630 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
632 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
634 - job: gromacs:oneapi-2021.1.1-opencl:configure
636 gromacs:oneapi-2021.1.1-sycl:build:
639 - .gromacs:base:build
642 - .rules:merge-and-post-merge-acceptance
643 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
645 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
647 - job: gromacs:oneapi-2021.1.1-sycl:configure
649 gromacs:clang-9-mpi:build:
652 - .gromacs:base:build
653 - .before_script:default
655 - .rules:merge-requests
656 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
658 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
660 - job: gromacs:clang-9-mpi:configure
662 gromacs:gcc-8-cuda-11.0:release:build:
665 - .gromacs:base:build
666 - .before_script:default
668 - .rules:nightly-only-for-release
671 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
672 BUILD_DIR: release-builds-gcc
673 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
675 - job: gromacs:gcc-8-cuda-11.0:release:configure
677 gromacs:gcc-9:release:build:
680 - .gromacs:base:build
681 - .before_script:default
683 - .rules:nightly-only-for-release
686 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
687 BUILD_DIR: release-builds-gcc
688 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
690 - job: gromacs:gcc-9:release:configure
692 gromacs:clang-9:release:build:
695 - .gromacs:base:build
696 - .before_script:default
698 - .rules:nightly-only-for-release
701 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
702 BUILD_DIR: release-builds-clang
703 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
705 - job: gromacs:clang-9:release:configure
707 gromacs:clang-8-cuda-10.1:release:build:
710 - .gromacs:base:build
711 - .before_script:default
713 - .rules:nightly-only-for-release
716 BUILD_DIR: release-builds-clang
717 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
719 - job: gromacs:clang-8-cuda-10.1:release:configure
721 gromacs:oneapi-2021.1.1-opencl:release:build:
724 - .gromacs:base:build
728 - .rules:nightly-only-for-release
731 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
732 BUILD_DIR: release-builds-oneapi
733 COMPILER_MAJOR_VERSION: 2021
734 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
736 - job: gromacs:oneapi-2021.1.1-opencl:release:configure
738 # Jobs running during test stage
748 CTEST_RUN_MODE: "ExperimentalTest"
750 - CMAKE=${CMAKE:-$(which cmake)}
752 - export UBSAN_OPTIONS=halt_on_error=1:print_stacktrace=1:suppressions=$CI_PROJECT_DIR/admin/ubsan-suppressions.txt
753 # Needed to run MPI enabled code in the docker images, until we set up different users
754 - export OMPI_ALLOW_RUN_AS_ROOT=1
755 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
756 - 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"
757 # If $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES is not set and we have GPUs, set it
758 - if [ -z $GMX_TEST_REQUIRED_NUMBER_OF_DEVICES ] && [ -n $KUBERNETES_EXTENDED_RESOURCE_NAME ] ; then
759 if grep -q '/gpu$' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
760 echo "export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES=\"$KUBERNETES_EXTENDED_RESOURCE_LIMIT\"";
761 export GMX_TEST_REQUIRED_NUMBER_OF_DEVICES="$KUBERNETES_EXTENDED_RESOURCE_LIMIT";
764 - if grep -qF 'nvidia.com/gpu' <<< "$KUBERNETES_EXTENDED_RESOURCE_NAME"; then
767 - ctest -D $CTEST_RUN_MODE --output-on-failure | tee ctestLog.log || true
768 - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
769 ctestLog.log | tee ctestErrors.log
770 - xsltproc $CI_PROJECT_DIR/scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/*.xml > JUnitTestResults.xml
771 - if [ -s ctestErrors.log ] ; then
772 echo "Error during running ctest";
778 junit: $BUILD_DIR/JUnitTestResults.xml
785 .gromacs:base:regressiontest:
789 KUBERNETES_CPU_LIMIT: 4
790 KUBERNETES_CPU_REQUEST: 4
791 KUBERNETES_MEMORY_REQUEST: 4Gi
792 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
793 REGRESSIONTEST_OMP_RANK_NUMBER: 2
794 REGRESSIONTEST_PME_RANK_NUMBER: 1
795 REGRESSIONTEST_MPI_RUN_COMMAND: ""
796 REGRESSIONTEST_DOUBLE: ""
797 REGRESSIONTEST_PARALLEL: "-nt"
803 - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
804 - 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"
805 # Needed to run MPI enabled code in the docker images, until we set up different users
806 - export OMPI_ALLOW_RUN_AS_ROOT=1
807 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
808 - tar xzf gmx-regressiontests.tar.gz
809 - source $INSTALL_DIR/bin/GMXRC
811 - 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
814 - regressiontests/gmxtest.xml
821 - .rules:merge-requests
822 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
824 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
825 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
826 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
827 LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
831 - job: gromacs:gcc-10:build
833 gromacs:clang-8-cuda-10.0:test:
836 - .rules:post-merge-acceptance
837 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
839 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
840 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
841 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
845 - job: gromacs:clang-8-cuda-10.0:build
847 gromacs:gcc-7-cuda-10.2:test:
850 - .rules:merge-requests
851 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
853 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
854 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
855 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
859 - job: gromacs:gcc-7-cuda-10.2:build
861 gromacs:gcc-8-cuda-10.2:test-gpucommupd:
864 - .rules:post-merge-acceptance
865 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
867 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
868 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
869 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
871 GMX_GPU_PME_PP_COMMS: 1
872 GMX_FORCE_UPDATE_DEFAULT_GPU: 1
876 - job: gromacs:gcc-7-cuda-10.2:build
878 gromacs:clang-8:test:
881 - .rules:merge-requests
882 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
884 - job: gromacs:clang-8:build
886 gromacs:clang-TSAN:test:
889 - .rules:post-merge-acceptance
890 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
892 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
894 - job: gromacs:clang-TSAN:build
896 gromacs:icc-2021.1:test:
899 - .use-icc-oneapi:base
900 - .rules:post-merge-acceptance
901 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
903 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
905 - job: gromacs:icc-2021.1:build
907 gromacs:clang-ASAN:test:
911 - .rules:merge-requests
912 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
914 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
915 CTEST_RUN_MODE: "ExperimentalMemCheck"
919 - job: gromacs:clang-ASAN:build
921 gromacs:clang-UBSAN:test:
925 - .rules:post-merge-acceptance
926 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
928 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
932 - job: gromacs:clang-UBSAN:build
934 gromacs:oneapi-2021.1.1-opencl:test:
938 - .rules:merge-requests
939 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
941 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
943 - job: gromacs:oneapi-2021.1.1-opencl:build
945 gromacs:oneapi-2021.1.1-sycl:test:
949 - .rules:post-merge-acceptance
950 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
952 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
954 - job: gromacs:oneapi-2021.1.1-sycl:build
956 gromacs:clang-9-mpi:test:
959 - .rules:merge-requests
960 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
962 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
966 - job: gromacs:clang-9-mpi:build
968 gromacs:gcc-10:regressiontest:
970 - .gromacs:base:regressiontest
971 - .rules:post-merge-acceptance
972 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
974 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
975 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
976 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
977 REGRESSIONTEST_PME_RANK_NUMBER: 0
978 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
979 REGRESSIONTEST_OMP_RANK_NUMBER: 1
980 LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
984 - job: gromacs:gcc-10:build
985 - job: regressiontests:prepare
987 gromacs:clang-8-cuda-10.0:regressiontest:
989 - .gromacs:base:regressiontest
990 - .rules:post-merge-acceptance
991 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
993 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
994 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
995 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
996 REGRESSIONTEST_PME_RANK_NUMBER: 0
997 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
998 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1002 - job: gromacs:clang-8-cuda-10.0:build
1003 - job: regressiontests:prepare
1006 gromacs:gcc-7-cuda-10.2:regressiontest:
1008 - .gromacs:base:regressiontest
1009 - .rules:merge-requests
1010 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1012 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1013 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1014 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1015 REGRESSIONTEST_PME_RANK_NUMBER: 0
1016 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1017 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1021 - job: gromacs:gcc-7-cuda-10.2:build
1022 - job: regressiontests:prepare
1024 gromacs:gcc-7-cuda-10.2:regressiontest-gpucommupd-tMPI:
1026 - .gromacs:base:regressiontest
1027 - .rules:post-merge-acceptance
1028 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1030 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1031 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1032 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1033 REGRESSIONTEST_PME_RANK_NUMBER: 0
1034 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1035 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1037 GMX_GPU_PME_PP_COMMS: 1
1038 GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1042 - job: gromacs:gcc-7-cuda-10.2:build
1043 - job: regressiontests:prepare
1050 gromacs:gcc-7-cuda-10.2:regressiontest-upd-tMPI:
1052 - .gromacs:base:regressiontest
1053 - .rules:post-merge-acceptance
1054 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
1056 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1057 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1058 REGRESSIONTEST_PME_RANK_NUMBER: 0
1059 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1060 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1061 GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1065 - job: gromacs:gcc-7-cuda-10.2:build
1066 - job: regressiontests:prepare
1073 gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-MPI:
1075 - .gromacs:base:regressiontest
1076 - .rules:post-merge-acceptance
1077 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1079 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1080 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1081 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
1082 REGRESSIONTEST_PME_RANK_NUMBER: 0
1083 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
1084 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1085 REGRESSIONTEST_PARALLEL: "-np"
1087 GMX_GPU_PME_PP_COMMS: 1
1088 GMX_FORCE_UPDATE_DEFAULT_GPU: 1
1092 - job: gromacs:gcc-8-cuda-11.0:buildMPI
1093 - job: regressiontests:prepare
1100 gromacs:clang-8:regressiontest:
1102 - .gromacs:base:regressiontest
1103 - .rules:merge-requests
1104 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
1108 - job: gromacs:clang-8:build
1109 - job: regressiontests:prepare
1111 gromacs:clang-TSAN:regressiontest:
1113 - .gromacs:base:regressiontest
1114 - .rules:post-merge-acceptance
1115 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
1117 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1121 - job: gromacs:clang-TSAN:build
1122 - job: regressiontests:prepare
1124 gromacs:icc-2021.1:regressiontest:
1126 - .gromacs:base:regressiontest
1127 - .use-icc-oneapi:base
1128 - .rules:post-merge-acceptance
1129 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1131 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1133 - job: gromacs:icc-2021.1:build
1134 - job: regressiontests:prepare
1136 gromacs:clang-ASAN:regressiontest:
1138 - .gromacs:base:regressiontest
1140 - .rules:merge-requests
1141 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
1143 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1147 - job: gromacs:clang-ASAN:build
1148 - job: regressiontests:prepare
1150 gromacs:clang-9:regressiontest:
1152 - .gromacs:base:regressiontest
1153 - .rules:merge-requests
1154 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1156 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1157 REGRESSIONTEST_DOUBLE: "-double"
1158 REGRESSIONTEST_PARALLEL: "-np"
1162 - job: gromacs:clang-9-mpi:build
1163 - job: regressiontests:prepare
1165 gromacs:oneapi-2021.1.1-opencl:regressiontest:
1167 - .gromacs:base:regressiontest
1169 - .rules:merge-requests
1170 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1172 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1174 - job: gromacs:oneapi-2021.1.1-opencl:build
1175 - job: regressiontests:prepare
1177 gromacs:oneapi-2021.1.1-sycl:regressiontest:
1179 - .gromacs:base:regressiontest
1181 - .rules:post-merge-acceptance
1182 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1184 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1186 - job: gromacs:oneapi-2021.1.1-sycl:build
1187 - job: regressiontests:prepare
1189 gromacs:gcc-8-cuda-11.0:release:test:
1191 - .gromacs:base:test
1192 - .rules:nightly-only-for-release
1193 stage: release-tests
1194 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
1196 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1197 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1198 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1199 BUILD_DIR: release-builds-gcc
1203 - job: gromacs:gcc-8-cuda-11.0:release:configure
1204 - job: gromacs:gcc-8-cuda-11.0:release:build
1206 gromacs:gcc-9:release:test:
1208 - .gromacs:base:test
1209 - .rules:nightly-only-for-release
1210 stage: release-tests
1211 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
1213 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1214 BUILD_DIR: release-builds-gcc
1215 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1216 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1217 LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1221 - job: gromacs:gcc-9:release:configure
1222 - job: gromacs:gcc-9:release:build
1224 gromacs:clang-9:release:test:
1226 - .gromacs:base:test
1227 - .rules:nightly-only-for-release
1228 stage: release-tests
1229 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1231 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1232 BUILD_DIR: release-builds-clang
1234 - job: gromacs:clang-9:release:configure
1235 - job: gromacs:clang-9:release:build
1237 gromacs:clang-8-cuda-10.1:release:test:
1239 - .gromacs:base:test
1240 - .rules:nightly-only-for-release
1241 stage: release-tests
1242 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
1244 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1245 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1246 BUILD_DIR: release-builds-clang
1250 - job: gromacs:clang-8-cuda-10.1:release:configure
1251 - job: gromacs:clang-8-cuda-10.1:release:build
1253 gromacs:oneapi-2021.1.1-opencl:release:test:
1255 - .gromacs:base:test
1257 - .rules:nightly-only-for-release
1258 stage: release-tests
1259 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1261 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1262 BUILD_DIR: release-builds-oneapi
1264 - job: gromacs:oneapi-2021.1.1-opencl:release:configure
1265 - job: gromacs:oneapi-2021.1.1-opencl:release:build
1267 gromacs:gcc-9:release:regressiontest:
1269 - .gromacs:base:regressiontest
1270 - .rules:nightly-only-for-release
1271 stage: release-tests
1272 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
1274 CMAKE: /usr/local/cmake-3.13.0/bin/cmake
1275 BUILD_DIR: release-builds-gcc
1276 KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
1277 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1278 LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
1282 - job: gromacs:gcc-9:release:build
1283 - job: regressiontests:package
1285 gromacs:clang-9:release:regressiontest:
1287 - .gromacs:base:regressiontest
1288 - .rules:nightly-only-for-release
1289 stage: release-tests
1290 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
1292 CMAKE: /usr/local/cmake-3.15.7/bin/cmake
1293 BUILD_DIR: release-builds-clang
1294 REGRESSIONTEST_DOUBLE: "-double"
1295 REGRESSIONTEST_PARALLEL: "-np"
1299 - job: gromacs:clang-9:release:build
1300 - job: regressiontests:package
1302 gromacs:clang-8-cuda-10.1:release:regressiontest:
1304 - .gromacs:base:regressiontest
1305 - .rules:nightly-only-for-release
1306 stage: release-tests
1307 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.1
1309 BUILD_DIR: release-builds-clang
1310 KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
1311 KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
1312 REGRESSIONTEST_PME_RANK_NUMBER: 0
1313 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1314 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1318 - job: gromacs:clang-8-cuda-10.1:release:build
1319 - job: regressiontests:package
1321 gromacs:oneapi-2021.1.1-opencl:release:regressiontest:
1323 - .gromacs:base:regressiontest
1325 - .rules:nightly-only-for-release
1326 stage: release-tests
1327 image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-oneapi-2021.1.1
1329 CMAKE: /usr/local/cmake-3.17.2/bin/cmake
1330 BUILD_DIR: release-builds-oneapi
1331 REGRESSIONTEST_PME_RANK_NUMBER: 0
1332 REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
1333 REGRESSIONTEST_OMP_RANK_NUMBER: 1
1335 - job: gromacs:oneapi-2021.1.1-opencl:release:build
1336 - job: regressiontests:package