[GE users] parallel jobs submission help

Wheeler, Dr M.D. mdw10 at leicester.ac.uk
Thu Nov 25 16:59:22 GMT 2004

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Dear All,

Sorry if this seems a simple/naive request.

I have SGE installed on my rocks cluster.  I ahve also installed some computational chemistry software called molpro.  If I want to run this program interactively on 2 CPU i would simply issue the command

molpro -n2 file.com

where file.com is my input file, after doing this and looking at top I see the line

3943 root      25   0 49540  48M  5604 R    199.9  0.8   0:09   0 molprop_2002

indicating that the process is running on 2 CPU.

I now want to emulate this using SGE so that I can launch jobs from my frontend node to the various compute nodes.

I have a script:

$ cat molpro.sh
#$ -cwd
#$ -j y
#$ -S /bin/bash

molpro -n2 test.com

which when I run it only seems to use up one CPU on the compute node.

I'm thinking that I have to tell SGE that I want to request 2 CPUs for the job, but I can't see how this is done.

Can anyone give me any pointers??

Thanks in advance,

Dr. Martyn D. Wheeler
Department of Chemistry
University of Leicester
University Road
Leicester, LE1 7RH, UK.
Tel (office): +44 (0)116 252 3985
Tel (lab):    +44 (0)116 252 2115
Fax:          +44 (0)116 252 3789
Email:        martyn.wheeler at le.ac.uk

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