[gmx-developers] Regression test GmxapiMpiTests fails for GROMACS 2020.1

Eric Irrgang ericirrgang at gmail.com
Wed Apr 15 18:59:01 CEST 2020

> On Apr 15, 2020, at 5:52 PM, Christoph Pospiech <cpospiech at lenovo.com> wrote:
> Can someone point me to the magic line, where to insert '-ntomp 2' into the 
> regression test for GmxapiMpiTests? I would try on my local git clone, report 
> back and share a 'git diff' (which you then can take, alter or reject).

Actually, that's the problem.

The CMake infrastructure is already set up to tell GmxapiMpiTests how many threads to use by giving it "-ntomp 2".

But the executable used by GmxapiMpiTests is not based on `gmx mdrun` and so does not know to do something with the "-ntomp 2" command line option.

The issue should be resolved in https://gitlab.com/gromacs/gromacs/-/merge_requests/83 by https://gitlab.com/gromacs/gromacs/-/tree/3485-gmxapimpitests-should-not-automatically-choose-its-number-of-threads

Please confirm and review.


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