Åke Sandgren

Yeah, might be the problem, running on 17 cores works, so it's not a pure even/odd problem, nor a prime number problem.

The "simple" solution here would maybe be to add a min_parallel config opt so we can set it to 8 in the easyconfig, which the framework can then check for...

@smoors did you make a PR for that or?

@cmfield please do what @ocaisa asked, the PR looks good but need some real-world-testing too.

The default is mpirun which normally works on slurm based systems. But if that is an actual problem then that part of the code has to be rewritten a lot...

@ocaisa Do you have a possibility of testing this on JURECA?

@boegel @ocaisa This could use a retest from you

@ocaisa still need a re-test from JURECA on this...

In that case we need someone to review this, @boegel ??

Check the gromacs mailing list, I know I've seen it mentioned before, just can't remember where.