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

* e4s ci stacks: add cp2k cpu and gpu specs

* remove non-building cp2k specs

share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-rhel/spack.yaml

@@ -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

share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-sles/spack.yaml

@@ -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

share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml

@@ -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

share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml

@@ -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

share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml

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

share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml

@@ -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

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

@@ -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

share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml

@@ -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: