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 7acf6888ef957261841277fb92fbc793441e508f..7e2829ff6f8e462a74bce2da9b9224be326cfbbb 100755 (executable)
--- 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 5ce725e4f2517fef85c390bdca6319cc70e22245..3342760db0fce14ec057266a0b4e395981ac7260 100644 (file)
--- 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 f6745bc7dabe6fe8d4ca9bd6441d0953abcfbe97..c57cc1c1e06626cc6e0e29840036dd4f7b02a154 100644 (file)
--- 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 e1dcff1c87e95aafc758fa64263c84afc7ea1c0d..6bc7889d65a61d75afc483f24c6d0738e9f536aa 100644 (file)
--- 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 ea967a4d7cb5d2cd12388314d9a8d7429023a1cb..27540c0630014ed262c133b3fd6e624f366acab5 100644 (file)
--- 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: