[gmx-developers] GROMACS Developer bi-weekly videoconference

Eric Irrgang ericirrgang at gmail.com
Wed Apr 6 13:29:01 CEST 2022

> On Apr 6, 2022, at 11:23 AM, Christian Blau <blau at kth.se> wrote:
> Please reply here with issues that you want to discuss later in the day, so we can go into the meeting prepared.

Regarding the upcoming patch release,
* I hope that we can accept https://gitlab.com/gromacs/gromacs/-/merge_requests/2578 to allow MPI-enabled command-line tools to be used within an MPI-enabled gmxapi script, but it needs another review.
* For the related issue https://gitlab.com/gromacs/gromacs/-/issues/4423, concerning MPI-enabled libgromacs, I would appreciate feedback on whether the proposed workaround seems viable, and whether I should try to apply it to release-2022, or whether to instead focus on resolving https://gitlab.com/gromacs/gromacs/-/issues/4422 as soon as possible.

On that note, I'm starting work on MPI_COMM_WORLD remediation under https://gitlab.com/gromacs/gromacs/-/issues/4422. I would appreciate any feedback on the correctness and completeness of my assessments, and any advice on how best to proceed. If anyone can volunteer for code review or other follow-up, that would be great, too!

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