WIP: GROMACS 2024.2 with NVSHMEM & cuFFTMp fixes for Slingshot #146
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Since it's a bugfix version, I added it locally with |
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Currently testing the image from this recipe for some test cases for distributed PME (FFT intensive operation). Attempts to resolve the errors are underway.
PLUMED 2.9.2 just released with support for GROMACS 2024.2. This will for the first time unify the two versions of GROMACS. Waiting for this to appear on Spack.
Once both these work and users give a good feedback, we can make this the official supported image.