To: "Pundlik, Savita Sunil " <psavita,+,crlindia.com>
From: "Joaquin Calbo HimPhoenixCCL- -gmail.com" <owner-chemistry,+,ccl.net>
Sent by: owner-chemistry+psavita==crlindia.com,+,ccl.net
Date: 10/18/2011 03:01PM
Subject: CCL: NWChem Running in Parallel
Sent to CCL by: "Joaquin Calbo" [HimPhoenixCCL---gmail.com]
Hello everybody,
I'm very interested in running NWChem in parallel. However an error occurs when try to do that type of jobs (single processor jobs run correclty). As I've read I put in my shuttle the next command:
/soft/nwchem_6_0/bin/parallel /soft/newchem_6_0/bin/nwchem $PBS_O_WORKDIR/$name.nw >& $PBS_O_WORKDIR/$name.out
in addition to the line #PBS -l nodes=MACHINE:ppn=8
The error it sends back to me in the .out file is:
Master: PROCGRP = PROCGRP
tmp = /home/USER/pdir//soft/newchem_6_0/bin/nwchem.p
0: Master: failed to open PROCGRP 0 (0).
0: Master: failed to open PROCGRP 0 (0).
system error message: No such file or directory
Must I include some extra information in the .nw input file about the number of processors to use or define an environmental variable? Or is it an external problem of the software compilation?
Any suggestion would be really appreciate,
Thanks in advance.
Joaquin
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