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

[Christoph Pospiech]

On Mittwoch, 15. April 2020 11:55:02 CEST Eric Irrgang <ericirrgang at gmail.com> 
wrote:
> I suppose the workaround is probably to set the OMP_NUM_THREADS environment
> variable before invoking the test suite.

Hi,

I tried, but then the regression tests 
* MdrunTpiTests
* MdrunMpiCoordinationTestsOneRank
* MdrunMpiCoordinationTestsTwoRanks
fail.

In all three cases, the error message is the following.

Fatal error:
Environment variable OMP_NUM_THREADS (2) and the number of threads requested
on the command line (1) have different values. Either omit one, or set them
both to the same value.

I guess these tests use the command line option '-ntomp'. If so, the above 
error message is to be expected.

The good news is that GmxapiMpiTests now passes the test.

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).
-- 
Dr. Christoph Pospiech
Senior HPC & AI Performance Engineer

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