[molpro-user] molpro running on cluster

Mikael Johansson mikael.johansson at csc.fi
Thu Jul 6 09:58:47 BST 2006


On Thu, 6 Jul 2006, Martin Weise wrote:

> I have a question about running molpro on a cluster.
> I set up my own script for submitting molpro to the batch system.

> sgempirun $MOLPROP -rc /opt/app/molpro/bin/molpro.rc $INPUTFILE >& $LOGFILE

> So the question is, why does the error message about the license appears, and
> maybe how do I have to submit a batch job of molpro to the SGE?

I have no idea what sgempirun does, but we are using Molpro under SGE 
without problems. You can find example job scripts at:

The scripts for Sepeli, our Linux cluster, are the relevant ones in this 

Hope this helps, have a nice day,
     Mikael J.

Mikael Johansson, application specialist, science support, chemistry
CSC - IT Center for Science, P.O. Box 405, FI-02101 Espoo, Finland
Tel.: +358-9-457 2934, www.csc.fi, e-mail: mikael.johansson at csc.fi

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