[GE users] parallel jobs submission help

Reuti reuti at staff.uni-marburg.de
Thu Nov 25 19:20:46 GMT 2004

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> Thanks for your response, is it a problem that the version of molpro that I
> have uses tcgmsg rather than mpi?  I don't see a parallel environment for
> tcgmsg....!

No, there are no MPI commands at all in the startmpi.sh ... scripts. It just 
prepares all for MPI. You can use the mpi example to set up a parallel 
environemnt in SGE, and you can rename it to tcgmsg. The things you have to do 
is to set the PBS_NODEFILE as I wrote in your script to point to 
$TMPDIR/machines. If PBS_NODEFILE is defined, Molpro will built the necessary 
PROCGRP file for the used "parallel" command in tcgmsg on it's own.

> molpro does all of the parallelisation for you, all you have to tell it is
> how many cpus to use

Well, Molpro "tries" to do it in the correct way with LoadLeveler and PBS, but 
this is not well documented. I looked into the Molpro source 
(utilities/molpro.c) to see the behavior.

Cheers - Reuti

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