From: Mark Abraham Date: Wed, 28 Jul 2021 06:33:06 +0000 (+0200) Subject: Update to support CUDA 11.4 X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=9e11ac5fe8de1ab0a13e6caa06b2a9d3e61edd80;p=alexxy%2Fgromacs.git Update to support CUDA 11.4 Update to test the newest supported CUDA now that it can support GROMACS Refs #3912 --- diff --git a/admin/containers/buildall.sh b/admin/containers/buildall.sh index 7acf6888ef..7e2829ff6f 100755 --- a/admin/containers/buildall.sh +++ b/admin/containers/buildall.sh @@ -10,7 +10,7 @@ SCRIPT=$PWD/scripted_gmx_docker_builds.py # thread and no MPI configurations. args[${#args[@]}]="--gcc 11 --clfft --mpi openmpi --rocm" -args[${#args[@]}]="--gcc 10 --cuda 11.2.2 --clfft --mpi openmpi" +args[${#args[@]}]="--gcc 10 --cuda 11.4.0 --clfft --mpi openmpi" args[${#args[@]}]="--gcc 7 --cuda 11.0 --clfft --mpi openmpi" args[${#args[@]}]="--llvm 11 --tsan" args[${#args[@]}]="--llvm 8 --cuda 11.0 --clfft --mpi openmpi" @@ -18,7 +18,7 @@ args[${#args[@]}]="--llvm 12 --clfft --mpi openmpi --rocm" args[${#args[@]}]="--oneapi 2021.1.1" args[${#args[@]}]="--oneapi 2021.2.0 --intel-compute-runtime 21.21.19914" args[${#args[@]}]="--llvm --doxygen --mpi openmpi --venvs 3.7.7" -args[${#args[@]}]="--llvm 11 --cuda 11.2.2 --hipsycl 0bf6420aab18 --rocm 4.2" +args[${#args[@]}]="--llvm 11 --cuda 11.4.0 --hipsycl 0bf6420aab18 --rocm 4.2" echo "Building the following images." for arg_string in "${args[@]}"; do diff --git a/admin/gitlab-ci/gromacs.matrix.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix.gitlab-ci.yml index 5ce725e4f2..3342760db0 100644 --- a/admin/gitlab-ci/gromacs.matrix.gitlab-ci.yml +++ b/admin/gitlab-ci/gromacs.matrix.gitlab-ci.yml @@ -262,7 +262,7 @@ include: - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-12-mpi.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-12-release.gitlab-ci.yml' - - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.2.gitlab-ci.yml' + - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.4.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-ASAN.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-static-analyzer.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-TSAN.gitlab-ci.yml' @@ -270,8 +270,8 @@ include: - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-coverage.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-11.0.gitlab-ci.yml' - - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2.gitlab-ci.yml' - - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2-release.gitlab-ci.yml' + - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4.gitlab-ci.yml' + - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4-release.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-release.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.hipsycl-dev.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.1.1-opencl.gitlab-ci.yml' diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.2.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.4.gitlab-ci.yml similarity index 79% rename from admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.2.gitlab-ci.yml rename to admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.4.gitlab-ci.yml index f6745bc7da..c57cc1c1e0 100644 --- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.2.gitlab-ci.yml +++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-11-cuda-11.4.gitlab-ci.yml @@ -9,19 +9,19 @@ # Build type: RelWithDebInfo # Compiler: Clang 11 # MPI: thread_MPI -# GPU: Clang CUDA 11.2, CUDA 11.2 +# GPU: Clang CUDA 11.4, CUDA 11.4 # SIMD: AVX2_256, no kernels # FFT: FFTW3 # Parallelism nt/ntomp: 4/2 (unit tests) # Parallelism nt/ntomp: 2/1 (regression tests) -gromacs:clang-11-cuda-11.2:configure: +gromacs:clang-11-cuda-11.4:configure: extends: - .gromacs:base:configure - .use-clang:base - .use-cuda - .rules:post-merge-acceptance - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.2.2-hipsycl-0bf6420aab18-rocm-4.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.4.0-hipsycl-0bf6420aab18-rocm-4.2 variables: CMAKE: /usr/local/cmake-3.17.2/bin/cmake CMAKE_SIMD_OPTIONS: "-DGMX_USE_SIMD_KERNELS=off" @@ -29,24 +29,24 @@ gromacs:clang-11-cuda-11.2:configure: CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithDebInfo" COMPILER_MAJOR_VERSION: 11 -gromacs:clang-11-cuda-11.2:build: +gromacs:clang-11-cuda-11.4:build: extends: - .variables:default - .gromacs:base:build - .use-clang:base - .use-ccache - .rules:post-merge-acceptance - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.2.2-hipsycl-0bf6420aab18-rocm-4.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.4.0-hipsycl-0bf6420aab18-rocm-4.2 variables: CMAKE: /usr/local/cmake-3.17.2/bin/cmake needs: - - job: gromacs:clang-11-cuda-11.2:configure + - job: gromacs:clang-11-cuda-11.4:configure -gromacs:clang-11-cuda-11.2:test: +gromacs:clang-11-cuda-11.4:test: extends: - .gromacs:base:test - .rules:post-merge-acceptance - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.2.2-hipsycl-0bf6420aab18-rocm-4.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.4.0-hipsycl-0bf6420aab18-rocm-4.2 variables: CMAKE: /usr/local/cmake-3.17.2/bin/cmake KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu" @@ -54,13 +54,13 @@ gromacs:clang-11-cuda-11.2:test: tags: - k8s-scilifelab needs: - - job: gromacs:clang-11-cuda-11.2:build + - job: gromacs:clang-11-cuda-11.4:build -gromacs:clang-11-cuda-11.2:regressiontest: +gromacs:clang-11-cuda-11.4:regressiontest: extends: - .gromacs:base:regressiontest - .rules:post-merge-acceptance - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.2.2-hipsycl-0bf6420aab18-rocm-4.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-11-cuda-11.4.0-hipsycl-0bf6420aab18-rocm-4.2 variables: CMAKE: /usr/local/cmake-3.17.2/bin/cmake KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu" @@ -71,5 +71,5 @@ gromacs:clang-11-cuda-11.2:regressiontest: tags: - k8s-scilifelab needs: - - job: gromacs:clang-11-cuda-11.2:build + - job: gromacs:clang-11-cuda-11.4:build - job: regressiontests:prepare \ No newline at end of file diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2-release.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4-release.gitlab-ci.yml similarity index 83% rename from admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2-release.gitlab-ci.yml rename to admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4-release.gitlab-ci.yml index e1dcff1c87..6bc7889d65 100644 --- a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2-release.gitlab-ci.yml +++ b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4-release.gitlab-ci.yml @@ -9,19 +9,19 @@ # OS: Ubuntu 20.04 # Build type: RelWithDebInfo # Compiler: GCC 10.2 -# GPU: CUDA 11.3 +# GPU: CUDA 11.4 # SIMD: AVX2_256 # FFT: FFTW3 # Parallelism nt/ntomp: 4/2 (unit tests) -gromacs:gcc-10-cuda-11.2:release:configure: +gromacs:gcc-10-cuda-11.4:release:configure: extends: - .gromacs:base:release:configure - .use-gcc:base - .use-mpi - .use-cuda - .rules:nightly-only-for-release - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.2.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.4.0 variables: CMAKE: /usr/local/cmake-3.16.3/bin/cmake COMPILER_MAJOR_VERSION: 10 @@ -33,7 +33,7 @@ gromacs:gcc-10-cuda-11.2:release:configure: - regressiontests:package - prepare-release-version -gromacs:gcc-10-cuda-11.2:release:build: +gromacs:gcc-10-cuda-11.4:release:build: extends: - .variables:default - .gromacs:base:build @@ -44,16 +44,16 @@ gromacs:gcc-10-cuda-11.2:release:build: variables: CMAKE: /usr/local/cmake-3.16.3/bin/cmake BUILD_DIR: release-builds-gcc - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.2.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.4.0 needs: - - job: gromacs:gcc-10-cuda-11.2:release:configure + - job: gromacs:gcc-10-cuda-11.4:release:configure -gromacs:gcc-10-cuda-11.2:release:test: +gromacs:gcc-10-cuda-11.4:release:test: extends: - .gromacs:base:test - .rules:nightly-only-for-release stage: release-tests - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.2.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.4.0 variables: CMAKE: /usr/local/cmake-3.16.3/bin/cmake KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu" @@ -62,6 +62,6 @@ gromacs:gcc-10-cuda-11.2:release:test: tags: - k8s-scilifelab needs: - - job: gromacs:gcc-10-cuda-11.2:release:configure - - job: gromacs:gcc-10-cuda-11.2:release:build + - job: gromacs:gcc-10-cuda-11.4:release:configure + - job: gromacs:gcc-10-cuda-11.4:release:build diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4.gitlab-ci.yml similarity index 87% rename from admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2.gitlab-ci.yml rename to admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4.gitlab-ci.yml index ea967a4d7c..27540c0630 100644 --- a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.2.gitlab-ci.yml +++ b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10-cuda-11.4.gitlab-ci.yml @@ -10,44 +10,44 @@ # OS: Ubuntu 20.04 # Build type: RelWithDebInfo # Compiler: GCC 10.2 -# GPU: CUDA 11.3 +# GPU: CUDA 11.4 # SIMD: SSE 4.1 # FFT: FFTW3 # Parallelism np/ntomp: 4/1 (regression tests with dual GPU) -gromacs:gcc-10-cuda-11.2:configureMPI: +gromacs:gcc-10-cuda-11.4:configureMPI: extends: - .gromacs:base:configure - .use-gcc:base - .use-cuda - .use-mpi - .rules:merge-and-post-merge-acceptance - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.2.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.4.0 variables: CMAKE: /usr/local/cmake-3.18.4/bin/cmake CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1" COMPILER_MAJOR_VERSION: 10 -gromacs:gcc-10-cuda-11.2:buildMPI: +gromacs:gcc-10-cuda-11.4:buildMPI: extends: - .variables:default - .gromacs:base:build - .before_script:default - .use-ccache - .rules:merge-and-post-merge-acceptance - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.2.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.4.0 variables: CMAKE: /usr/local/cmake-3.18.4/bin/cmake needs: - - job: gromacs:gcc-10-cuda-11.2:configureMPI + - job: gromacs:gcc-10-cuda-11.4:configureMPI -gromacs:gcc-10-cuda-11.2:regressiontest-gpucommupd-MPI: +gromacs:gcc-10-cuda-11.4:regressiontest-gpucommupd-MPI: # Test parallelism np/ntomp: 4/1 # Test parallelism GPU: direct communications, update extends: - .gromacs:base:regressiontest - .rules:post-merge-acceptance - image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.2.2 + image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10-cuda-11.4.0 variables: CMAKE: /usr/local/cmake-3.18.4/bin/cmake KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu" @@ -62,7 +62,7 @@ gromacs:gcc-10-cuda-11.2:regressiontest-gpucommupd-MPI: tags: - k8s-scilifelab needs: - - job: gromacs:gcc-10-cuda-11.2:buildMPI + - job: gromacs:gcc-10-cuda-11.4:buildMPI - job: regressiontests:prepare artifacts: paths: