Is GROMACS inside container reliable?

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1

GROMACS version: 2023.2
GROMACS modification: No
Recently I found out about NVidia container registry that have some gromacs images GPU ready. Do we have any for CPUs? Or building GROMACS for CPU use have some kind of constraints for each device?

note: The title may be a bit misleading I think, but I couldn’t think of another one, sorry

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Hi Ivo, to the best of my knowledge building GROMACS for the specific architecture that you’d be running on is what works best for two reasons:

  1. GROMACS relies heavily on CPU compiler intrinsics, which depend on the specific hardware to run (e.g. AVX2_256 vs AVX_512).
  2. Containers are best suited for single-node runs. Once you start using a MPI library, its version needs to match between inside and outside the container, greatly reducing the advantages of using a container.

Giacomo

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