GAMESS - General Atomic and Molecular Electronic Structure System
Introduction
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. See the GAMESS home page for documentation. The version installed on WestGrid systems is the one maintained by the Gordon group at Iowa State University, not GAMESS-UK.
GAMESS has been used by a number of WestGrid researchers, some installing it in their own directories. WestGrid adminstrators have installed GAMESS for general use on Checkers and Robson. See system-specific notes below. See the GAMESS entry in the main WestGrid software table for information about the version installed on each system.
Licensing
We are allowed to expose the executables, documentation and test files to our users, but, access to the source code is restricted.
Please read the license conditions on the GAMESS website before using the software on WestGrid.
Running GAMESS on Checkers
On Checkers (checkers.westgrid.ca), GAMESSis loaded via modules.
As of this writing (2009-11-24), the installed version uses sockets rather than MPI for internode communication. Although an MPI version was also tested and appeared to be faster than the sockets version, there are complications in how to request the computing resources when using the MPI version. The scripts below are appropriate for the sockets version. Please contact WestGrid technical support if you plan to use GAMESS, to make sure that there have not been significant changes in the way that it should be run.
An example of a minimal batch job script for running a serial version of GAMESS is
#!/bin/bash
#PBS -S /bin/bash
#PBS -l walltime=24:00:00
module load gamess
cd $PBS_O_WORKDIR
rungms inputfile 01
#PBS -S /bin/bash
#PBS -l walltime=24:00:00
module load gamess
cd $PBS_O_WORKDIR
rungms inputfile 01
A minimal script for a parallel job is
#!/bin/bash
#PBS -S /bin/bash
#PBS -l procs=xxxx
#PBS -l walltime=24:00:00
module load gamess
cd $PBS_O_WORKDIR
ncpus=$(wc -l $PBS_NODEFILE | awk '{print $1}')
rungms inputfile 01 $ncpus
#PBS -S /bin/bash
#PBS -l procs=xxxx
#PBS -l walltime=24:00:00
module load gamess
cd $PBS_O_WORKDIR
ncpus=$(wc -l $PBS_NODEFILE | awk '{print $1}')
rungms inputfile 01 $ncpus
Running GAMESS on Robson
GAMESS executables are available on Robson in /usr/local/bin/gamess.x, /usr/local/bin/rungms, etc.
It is an MPI implementation.
"rungms -h" gives a 1-line usage instruction:
rungms -i inputfile [-n np] [-m machinefile] [-v version]
Alternatively you can use the old-style syntax:
rungms inputfile [version [np]]
However, the "version" argument must be empty in that case (there is only one version installed). Thus, you can either use:
rungms -i inputfile -n 4
or
rungms inputfile '' 4
where 4 in this example is the number of processors requested in the
submission script with the -l procs=... request.
Updated 2010-03-25.
