GAMESS
GAMESS is an ab initio quantum chemistry package maintained by
the Gordon research group at Iowa State University. It is licensed for
academic use for no fee.
The 22 Feb 2006 version of GAMESS is available on the HPC Linux Cluster
installed under /usr/local/apps/gamess.
GAMESS must be run on the Linux Cluster compute nodes. The following
is an example of a script to run GAMESS.
#! /bin/tcsh
#BSUB -n 2
#BSUB -W 10
#BSUB -o gms.out.%J
#BSUB -e gms.err.%J
#BSUB -J GAMESS
#
/usr/local/apps/gamess/rungms exam01 01 2
This script file, say that is is named bfoo, would be submitted to LSF with the bsub command.
bsub < bfoo
The
'#BSUB' lines in the script pass parameters to bsub and could also appear as command line arguments. The user needs to issue the 'add intel' command prior to the bsub command. Also, the current working directory when bsub is issued should be where the problem definition file exam01.inp is located.
The number of processors being requested for the job needs to appear in
two places (and the two values need to match). The number of processors
requested from LSF is specified on the #BSUB -n line. And the
number of processors GAMESS should use is specified on the end of the
rungms command line.
(notes from Feb. 2012).
The compilation is rather old. It's not clear that this version
of GAMESS works on more than one blade. You can find bfoo in
/home/gwhowell/apps/scripts/gamess and a number of sample input
files in /home/gwhowell/apps/samples/gamess/tests
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