[AMBER] REMD job stops on loadleveler

From: Andreas Tosstorff <andreas.tosstorff.cup.uni-muenchen.de>
Date: Mon, 8 Jan 2018 20:56:21 +0100

Hi all,

I am having problems with running pmemd.MPI on a loadleveler queuing
system. I attached the relevant files to this email.
This is what happens:
The jobs starts and after ~1.5 hs it writes out the first lines in the
MDOUT file as it should (ntpr=5000). After that no other output is
generated and the job gets terminated after reaching the Wall clock limit.

Do you have any advice on how to troubleshoot this problem? How can I
tell whether the problem comes from my simulation (e.g. bad contacts) or
from the cluster (e.g. Memory limit)?

I'd really appreciate your help!


M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Tel.: +49 89 2180 77059

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Received on Mon Jan 08 2018 - 12:00:02 PST
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