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Enhance MPI support in molpro.py.

Open akesandgren opened this issue 7 years ago • 7 comments

Don't touch the LAUNCHER, the default works as is and the old replacement code broke the code since it changed multiple LAUNCHER instances. Also reduce optimization to -O2, intel coredumps on some files. Finally turn on VERBOSE builds.

akesandgren avatar Dec 08 '17 13:12 akesandgren

What is the LAUNCHER default? Unless it is srun on JURECA it won't work.

ocaisa avatar Dec 08 '17 13:12 ocaisa

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 more carefully anyway. The code before this PR breaks things.

Anyway the previous code only changed it temporarily to the launcher determined by toolchain.mpi_cmd_for for usage during building of molpro.

akesandgren avatar Dec 08 '17 15:12 akesandgren

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

akesandgren avatar Oct 29 '18 17:10 akesandgren

@boegel @ocaisa This could use a retest from you

akesandgren avatar May 27 '20 06:05 akesandgren

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

akesandgren avatar Sep 27 '20 07:09 akesandgren

@akesandgren Don't hold this back for a test from me, mpirun is not going to work at JSC but that's no reason to leave something broken in place.

ocaisa avatar Oct 27 '20 15:10 ocaisa

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

akesandgren avatar Oct 27 '20 15:10 akesandgren