Matt Schramm commented on issue #5289 at GROMACS / GROMACS

Matt Schramm
2025-02-11T17:26:26Z

Hello, Thank you for the suggestion. Would there be any issue for multi-node multi-gpu jobs? Thank you.

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On Tue, Feb 11, 2025, 11:16 Andrey Alekseenko (@al42and) < gitlab@mg.gitlab.com> wrote:

Andrey Alekseenko https://gitlab.com/al42and commented #5289 (comment 2342664111):

@schrummy14 https://gitlab.com/schrummy14 We will try to fix it in the next path release.

As a workaround, you can try replacing gmx_omp_nthreads_get(ModuleMultiThread::Domdec) with 1 in this line: https://gitlab.com/gromacs/gromacs/-/blob/v2025.0-1/src/gromacs/domdec/ga2la.cpp#L84 .

It will work perfectly fine as long as you use OMP_NUM_THREADS=1. If you use multiple OpenMP threads, this workaround can hurt the performance of DD/NS steps a bit, but I don't think it would have a major impact on overall performance (still should be better than 2024, but there could be cache-related effects).

Also, this codepath is not covered in our CI 😢

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