[AMBER] sander/lmod parallel execution

From: Charles-Alexandre Mattelaer <camattelaer01.gmail.com>
Date: Mon, 21 Oct 2019 16:07:29 +0200

Hi all

I'm trying to explore the possibilities of lmod-searches and based myself
on the Trp-cage input file in the test folder. Trying to execute sander in
parallel runs into an error were sander hangs right before printing '4.
Results' in the output file. I've come across the following error report:
http://archive.ambermd.org/201903/0089.html but this particular problem
seems to be somewhat different since xmin/lmod just doesn't start in my

I included my script, it runs perfectly when run in serial. replacing
'sander' with 'mpirun - np 32 sander.MPI' causes the hang.

Kind regards

Charles-Alexandre Mattelaer

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Received on Mon Oct 21 2019 - 07:30:01 PDT
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