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e4s ci stacks: add cp2k cpu and gpu specs (#42454)

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* e4s ci stacks: add cp2k cpu and gpu specs

* remove non-building cp2k specs
This commit is contained in:
eugeneswalker
2024-03-11 09:29:51 -07:00
committed by GitHub
parent 258c651a8f
commit 97e29e501d
8 changed files with 25 additions and 4 deletions
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1
share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-rhel/spack.yaml
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@@ -81,6 +81,7 @@ spack:
- chai ~benchmarks ~tests
- charliecloud
- conduit
# - cp2k +mpi # libxsmm: ftn-78 ftn: ERROR in command linel; The -f option has an invalid argument, "tree-vectorize".
- datatransferkit
- flecsi
- flit

1
share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-sles/spack.yaml
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@@ -73,6 +73,7 @@ spack:
- cabana
- chai ~benchmarks ~tests
- conduit
# - cp2k +mpi # cp2k: Error: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/COMPLEX(4)).
- datatransferkit
- flecsi
- fortrilinos

6
share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml
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@@ -67,6 +67,7 @@ spack:
- chai ~benchmarks ~tests
- charliecloud
- conduit
- cp2k +mpi
- datatransferkit
- dyninst
- ecp-data-vis-sdk ~cuda ~rocm +adios2 +ascent +cinema +darshan +faodel +hdf5 +paraview +pnetcdf +sz +unifyfs +veloc ~visit +vtkm +zfp # +visit: ?
@@ -81,7 +82,7 @@ spack:
- gmp
- gotcha
- gptune ~mpispawn
- gromacs +cp2k ^cp2k+dlaf build_system=cmake
- gromacs +cp2k ^cp2k +mpi +dlaf build_system=cmake
- h5bench
- hdf5-vol-async
- hdf5-vol-cache
@@ -214,6 +215,7 @@ spack:
- cabana +cuda cuda_arch=75 ^kokkos +wrapper +cuda_lambda +cuda cuda_arch=75
- caliper +cuda cuda_arch=75
- chai ~benchmarks ~tests +cuda cuda_arch=75 ^umpire ~shared
# - cp2k +mpi +cuda cuda_arch=75 # cp2k: cp2k only supports cuda_arch ('35', '37', '60', '70', '80')
- flecsi +cuda cuda_arch=75
- ginkgo +cuda cuda_arch=75
- gromacs +cuda cuda_arch=75
@@ -260,6 +262,7 @@ spack:
- cabana +cuda cuda_arch=80 ^kokkos +wrapper +cuda_lambda +cuda cuda_arch=80
- caliper +cuda cuda_arch=80
- chai ~benchmarks ~tests +cuda cuda_arch=80 ^umpire ~shared
# - cp2k +mpi +cuda cuda_arch=80 # cp2k: Error: KeyError: 'Point environment variable LIBSMM_PATH to the absolute path of the libsmm.a file'
- flecsi +cuda cuda_arch=80
- ginkgo +cuda cuda_arch=80
- gromacs +cuda cuda_arch=80
@@ -306,6 +309,7 @@ spack:
- cabana +cuda cuda_arch=90 ^kokkos +wrapper +cuda_lambda +cuda cuda_arch=90
- caliper +cuda cuda_arch=90
- chai ~benchmarks ~tests +cuda cuda_arch=90 ^umpire ~shared
# - cp2k +mpi +cuda cuda_arch=90 # cp2k: cp2k only supports cuda_arch ('35', '37', '60', '70', '80')
- flecsi +cuda cuda_arch=90
- ginkgo +cuda cuda_arch=90
- gromacs +cuda cuda_arch=90

6
share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
View File

@@ -67,6 +67,7 @@ spack:
- chai ~benchmarks ~tests
- charliecloud
- conduit
- cp2k +mpi
- datatransferkit
- dyninst
- ecp-data-vis-sdk ~cuda ~rocm +adios2 +ascent +cinema +darshan +faodel +hdf5 +paraview +pnetcdf +sz +unifyfs +veloc ~visit +vtkm +zfp # +visit: ?
@@ -81,7 +82,7 @@ spack:
- gmp
- gotcha
- gptune ~mpispawn
- gromacs +cp2k ^cp2k+dlaf build_system=cmake
- gromacs +cp2k ^cp2k +mpi +dlaf build_system=cmake
- h5bench
- hdf5-vol-async
- hdf5-vol-cache
@@ -214,6 +215,7 @@ spack:
- cabana +cuda cuda_arch=75 ^kokkos +wrapper +cuda_lambda +cuda cuda_arch=75
- caliper +cuda cuda_arch=75
- chai ~benchmarks ~tests +cuda cuda_arch=75 ^umpire ~shared
# - cp2k +mpi +cuda cuda_arch=75 # cp2k: cp2k only supports cuda_arch ('35', '37', '60', '70', '80')
- flecsi +cuda cuda_arch=75
- ginkgo +cuda cuda_arch=75
- gromacs +cuda cuda_arch=75
@@ -260,6 +262,7 @@ spack:
- cabana +cuda cuda_arch=80 ^kokkos +wrapper +cuda_lambda +cuda cuda_arch=80
- caliper +cuda cuda_arch=80
- chai ~benchmarks ~tests +cuda cuda_arch=80 ^umpire ~shared
# - cp2k +mpi +cuda cuda_arch=80 # cp2k: Error: KeyError: 'Point environment variable LIBSMM_PATH to the absolute path of the libsmm.a file'
- flecsi +cuda cuda_arch=80
- ginkgo +cuda cuda_arch=80
- gromacs +cuda cuda_arch=80
@@ -306,6 +309,7 @@ spack:
- cabana +cuda cuda_arch=90 ^kokkos +wrapper +cuda_lambda +cuda cuda_arch=90
- caliper +cuda cuda_arch=90
- chai ~benchmarks ~tests +cuda cuda_arch=90 ^umpire ~shared
# - cp2k +mpi +cuda cuda_arch=90 # cp2k: cp2k only supports cuda_arch ('35', '37', '60', '70', '80')
- flecsi +cuda cuda_arch=90
- ginkgo +cuda cuda_arch=90
- gromacs +cuda cuda_arch=90

1
share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml
View File

@@ -80,6 +80,7 @@ spack:
- chai ~benchmarks ~tests
- charliecloud
- conduit
# - cp2k +mpi # dbcsr
- datatransferkit
- drishti
- exaworks

4
share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
View File

@@ -68,6 +68,7 @@ spack:
- chai ~benchmarks ~tests
- charliecloud
- conduit
- cp2k +mpi
- datatransferkit
- drishti
- dxt-explorer
@@ -83,7 +84,7 @@ spack:
- gmp
- gotcha
- gptune
- gromacs +cp2k ^cp2k build_system=cmake
- gromacs +cp2k ^cp2k +mpi build_system=cmake
- h5bench
- hdf5-vol-async
- hdf5-vol-cache
@@ -218,6 +219,7 @@ spack:
- arborx +cuda cuda_arch=70 ^kokkos +wrapper
- caliper +cuda cuda_arch=70
- chai ~benchmarks ~tests +cuda cuda_arch=70 ^umpire ~shared
# - cp2k +mpi +cuda cuda_arch=70 # dbcsr
- ecp-data-vis-sdk ~rocm +adios2 ~ascent +hdf5 +vtkm +zfp ~paraview +cuda cuda_arch=70
- exago +mpi +python +raja +hiop ~rocm +cuda cuda_arch=70 ~ipopt ^hiop@1.0.0 ~sparse +mpi +raja ~rocm +cuda cuda_arch=70 #^raja@0.14.0
- flecsi +cuda cuda_arch=70

2
share/spack/gitlab/cloud_pipelines/stacks/e4s-rocm-external/spack.yaml
View File

@@ -215,6 +215,7 @@ spack:
- cabana +rocm amdgpu_target=gfx908
- caliper +rocm amdgpu_target=gfx908
- chai ~benchmarks +rocm amdgpu_target=gfx908
# - cp2k +mpi +rocm amdgpu_target=gfx908 # cp2k: Error: KeyError: 'No spec with name rocm in... "-L{}".format(spec["rocm"].libs.directories[0]),
- ecp-data-vis-sdk +paraview +vtkm +rocm amdgpu_target=gfx908
- exago +mpi +python +raja +hiop +rocm amdgpu_target=gfx908 ~ipopt cxxflags="-Wno-error=non-pod-varargs" ^hiop@1.0.0 ~sparse +mpi +raja +rocm amdgpu_target=gfx908
- gasnet +rocm amdgpu_target=gfx908
@@ -256,6 +257,7 @@ spack:
- cabana +rocm amdgpu_target=gfx90a
- caliper +rocm amdgpu_target=gfx90a
- chai ~benchmarks +rocm amdgpu_target=gfx90a
# - cp2k +mpi +rocm amdgpu_target=gfx90a # cp2k: Error: KeyError: 'No spec with name rocm in... "-L{}".format(spec["rocm"].libs.directories[0]),
- ecp-data-vis-sdk +paraview +vtkm +rocm amdgpu_target=gfx90a
- exago +mpi +python +raja +hiop +rocm amdgpu_target=gfx90a ~ipopt cxxflags="-Wno-error=non-pod-varargs" ^hiop@1.0.0 ~sparse +mpi +raja +rocm amdgpu_target=gfx90a
- gasnet +rocm amdgpu_target=gfx90a

8
share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
View File

@@ -72,6 +72,7 @@ spack:
- chai ~benchmarks ~tests
- charliecloud
- conduit
- cp2k +mpi
- datatransferkit
- dealii
- drishti
@@ -89,7 +90,7 @@ spack:
- gmp
- gotcha
- gptune ~mpispawn
- gromacs +cp2k ^cp2k+dlaf build_system=cmake
- gromacs +cp2k ^cp2k +dlaf build_system=cmake
- h5bench
- hdf5-vol-async
- hdf5-vol-cache
@@ -395,6 +396,11 @@ spack:
# # - lbann ~cuda +rocm amdgpu_target=gfx90a # aluminum: https://github.com/spack/spack/issues/38807
# # - papi +rocm amdgpu_target=gfx90a # papi: https://github.com/spack/spack/issues/27898
# - cp2k +mpi +cuda cuda_arch=80 # cp2k: spack-stage-libxsmm-1.17-ml4asr3rsb5biw34x6m764cbrp3zrwyk/spack-src/./src/libxsmm_gemm.c:223: undefined reference to `dgemv_'
# - cp2k +mpi +cuda cuda_arch=90 # cp2k: cp2k only supports cuda_arch ('35', '37', '60', '70', '80')
# - cp2k +mpi +rocm amdgpu_target=gfx908 # cp2k: Error: KeyError: 'No spec with name rocm in... "-L{}".format(spec["rocm"].libs.directories[0]),
# - cp2k +mpi +rocm amdgpu_target=gfx90a # cp2k: Error: KeyError: 'No spec with name rocm in... "-L{}".format(spec["rocm"].libs.directories[0]),
ci:
pipeline-gen:
- build-job: