GROMACS [GH200] #94
GROMACS [GH200] #94
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cscs-ci run alps;system=santis;uarch=gh200;uenv=gromacs:2023 |
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GROMACS 2024.1 working with a newer Spack recipe. |
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Thanks for the PR.
Regarding the selection of recipes:
- maintaining both a 2023 and 2024 recipe is high overhead. Because we go live in June 2024, you could just provide gromacs 2024?
- You provide separate recipes for
gh200andgh200-mpi
- these could be consolidated to a single recipe, with two environments in the environments.yaml, and views
gromacsandgromacs-mpi?
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do you want to provide a 2023 recipe? How about just providing the 2024 recipe?
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2024 is not supported in Spack 0.21.2. It is only available from 0.22. The problem with using Spack 0.22 is that it has deprecated the --allow-root feature which Stackinator uses internally. So I had to manually copy the recipe from 0.22 and use it on 0.21.2.
But with the required changes in the next release of Stackinator, I can use 0.22 and then we can nuke the 2023 recipe. However, for PLUMED, we will need older versions of GROMACS (2022.5 as of now, but 2023 support is hopefully coming soon).
For interfacing reasons, we will unfortunately have to support the previous year versions of GROMACS as well.
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cscs-ci run alps;system=santis;uarch=gh200;uenv=gromacs:2023 |
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cscs-ci run alps;system=todi;uarch=gh200;uenv=gromacs:2023 |
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cscs-ci run alps;system=todi;uarch=gh200;uenv=gromacs:2024 |
| - gromacs@2024.1 +cuda +mpi +hwloc | ||
| - gromacs@2022.5 +plumed +cuda +hwloc |
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Two comments on this:
- Would it be better having two different environments and use
unify: true? - While this has been made clear in the documentation, it might be confusing to have a
2022.5version in the same uenv. Would it be better to have a different uenv providing2022.5(withplumed)? Or is this mix of versions part of a well defined workflow users are used to?
Got a working GROMACS 2023.3 with MPICH and CUDA. Now trying with newer 2024.1 versions. Will make new commits when that is working.