WIP:gromacs recipe draft with spack 1.x

[kanduri]

No description provided.

[simonpintarelli]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025

[simonpintarelli]

It would be great to add a readme.md in repo and describe what has been changed in gromacs and plumed recipes wrt to upstream spack-packages repository.

[simonpintarelli]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025

[simonpintarelli]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025

[RMeli]

@kanduri is there a good way to merge it into one and have a single version of GROMACS with PLUMED?

[kanduri]

Yes there is. Once this one works reliably, I aim to use the post-install script to manually install PLUMED as the spack recipes aren't updated.

But current priority is to deliver a new GROMACS with CUDA 12.9 because some users need the newer CUDA for interfacing with PyTorch

[RMeli]

Given that this is the official GROMACS uenv for all users, I think it would be good to unify the recipe if there is a way to do things cleanly.

Once this one works reliably, I aim to use the post-install script to manually install PLUMED as the spack recipes aren't updated.

Why not just updating the Spack recipe ourselves? (I think I mentioned this before. I can look into it, I'll have to do it anyways for some PLUMED extensions I need to ship as part of PASC.)

But current priority is to deliver a new GROMACS with CUDA 12.9 because some users need the newer CUDA for interfacing with PyTorch

If this is an urgent request, maybe it can be serviced quickly via a uenv build in the service:: namespace, and do the official GROMACS uenv in an unified way?

[kanduri]

If this is an urgent request, maybe it can be serviced quickly via a uenv build in the service:: namespace, and do the official GROMACS uenv in an unified way?

This sounds like a good idea!

[simonpintarelli]

https://gitlab.com/cscs-ci/ci-testing/webhook-ci/mirrors/551234120955960/1440398897047560/-/jobs/11703142778#L766

==> Error: failed to concretize `gromacs@2023.5+cuda+hwloc+plumed` for the following reasons:
     1. Cannot satisfy 'gromacs@2023.5'
        required because gromacs@2023.5+cuda+hwloc+plumed requested explicitly 
     2. Cannot satisfy 'gromacs@2023.5'

the concretization is failing because version 2023.5 isn't provided by the gromacs package.py.

[kanduri]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025

[kanduri]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025

[kanduri]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025

[RMeli]

==> Error: failed to concretize `gromacs@2023+cuda+hwloc+plumed` for the following reasons:
     1. Cannot satisfy 'gromacs@2023'
        required because gromacs@2023+cuda+hwloc+plumed requested explicitly 
     2. Cannot satisfy 'gromacs@2023'

@kanduri I think this concretization error you mentioned is because you are asking explicitly for gromacs@2023, but this version no longer exists in the latest Spack package for GROMACS.

[RMeli]

If I understand correctly, it looks like plumed 2.10 (see spack/spack-packages#1990) is compatible with GROMACS 2025.0 (already available in Spack).

[kanduri]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025

[kanduri]

@kanduri I think this concretization error you mentioned is because you are asking explicitly for gromacs@2023, but this version no longer exists in the latest Spack package for GROMACS.

Yes, this has been addressed

[RMeli]

The configuration contains modules: false. If that is intended, this file is not necessary.

[kanduri]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs-pytorch:2025

[kanduri]

cscs-ci run alps;system=daint;uarch=gh200;uenv=gromacs:2025