[AMBER] How to make pass extra argument "--bind-to none" to mpirun for ORCA when running QMMM from sander?

From: Francesca Lønstad Bleken <francesca.l.bleken.sintef.no>
Date: Fri, 31 Jul 2020 09:42:32 +0000


I wish to run ORCA in parallel with by doing QMMM from sander.
In order to run ORCA successfully on our cluster with several tasks on the node I need to add "-bind-to none" when calling orca
as ths: $orcadir/orca jobname.inp "--bind-to none" >> jobname.out

Now, when I run the QMMM with one task there is no problem (except speed),
but when I try using 20 tasks I get:
"SANDER BOMB in subroutine read_results...." for obvious reasons, since
orca fails with:
ORCA fisnihed by error termination in GTOInt
Calling Command: mpirun -np 20 /full/path/to/orca:gtoint_mpi orc_job.int.tmp orc_job

I have a hope that this can be solved by adding " --bind-to none" when sander calls orca, but I do not understand how this may be done.

I hope there is someone who can help with this!

Best regards,

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Received on Fri Jul 31 2020 - 03:00:02 PDT
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