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ADD: gromacs+cuda SLES

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This commit is contained in:
svcusr-spack (Resp. Germann Elsa Sylvia)
2024-07-19 18:05:29 +02:00
parent d90230a058
commit 395260f1ec
3 changed files with 8 additions and 1 deletions
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2
env/sles15/x86_64/admin/unstable/spack.lock vendored
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6
env/sles15/x86_64/admin/unstable/spack.yaml vendored
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@ -9,6 +9,8 @@ spack:
- cp2k@2024.1/2jesise #~cuda - cp2k@2024.1/2jesise #~cuda
- cp2k@2024.1/zqm5fme #+cuda - cp2k@2024.1/zqm5fme #+cuda
- quantum-espresso@7.3.1/n6mulig #~cuda - quantum-espresso@7.3.1/n6mulig #~cuda
- gcc_12.3_openmpi:
- gromacs@2024.1/3n7qspb #+cuda
include: include:
- $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
@ -20,4 +22,8 @@ spack:
- [$gcc_12.3_mpich] - [$gcc_12.3_mpich]
- ['%gcc@12.3'] - ['%gcc@12.3']
- ['^cray-mpich'] - ['^cray-mpich']
- matrix:
- [$gcc_12.3_openmpi]
- ['%gcc@12.3']
- ['^openmpi']
view: false view: false

1
env/sles15/x86_64/sysconfigs/packages.yaml vendored
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@ -53,6 +53,7 @@ packages:
externals: externals:
- modules: - modules:
- cray-pmi - cray-pmi
prefix: /opt/cray/pe/pmi/6.1.13
spec: cray-pmi@6.1.13%gcc spec: cray-pmi@6.1.13%gcc
ctffind: ctffind:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'