Gamess-US

General
The GAMESS-US program is a general ab initio quantum chemistry package. The program is not associated with a version number but rather a time stamp which is printed out in the beginning of every output file. GAMESS-US is maintained by the members of the Gordon research group at Iowa State University. See the official homepage for details.

Policy
The Gamess-US chemistry program is available to users at NSC under the condition that published work include citation of the program (see below) as well as citations to papers describing the implementation in cases when certain features of the code have been used.

Program citation
"General atomic and molecular electronic structure system, M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery, Journal of Computational Chemistry, vol. 14, pages 1347-1363, 1993."

Manual
A manual is available on the official homepage .

Essentials
To run Gamess-US one has to provide it with one input file called xxxx.inp where xxxx is an arbitrarily chosen strings. When executing Gamess-US one types:

rungms xxxx >& xxxx.out

As a result a file called xxxx.out will be produced. A sample of input and output files is found here .

Gamess-US on Monolith
To run Gamess-US on Monolith with use of 4 processors (2 nodes with 2 processors each) for 1 hour, submit the shell script below to the queue (the submit command is: qsub scriptname). The input file xxxx.inp is assumed to be located in the submit directory. Temporary files created by the program are placed on the node local disk named /disk/local in order not to slow down the network file system (NFS), and the temporary files are removed after the calculation is completed.

#!/bin/bash
#PBS -l walltime=1:00:00
#PBS -l nodes=2:ppn=2

NProc=`wc -l < $PBS_NODEFILE`
GAMESS=/usr/local/chem/gamess/rungms

gmsinp=xxxx

cd $PBS_O_WORKDIR
time $GAMESS $gmsinp $NProc >& $gmsinp.out
#
# End of script
#

Gamess-US on Mozart
To set the shell environment so that Gamess-US can be executed on Mozart, you need to add the Gamess-US module. Therefore, before the first use of Gamess-US, type

echo "gamess" > $HOME/.modules

To run Gamess-US on Mozart with use of 4 processors for 1 hour, submit the shell script below to the queue (the submit command is: qsub scriptname). The input file xxxx.inp is assumed to be located in the submit directory.

The output file and two other ASCII files (PUNCH and IRCDATA) are saved in the submit directory. The PUNCH and IRCDATA files will be named $gmsinp.dat and $gmsinp.irc, respectively.

Temporary files created by the program are placed in the directory /scratch/$USER/gms.PID, where PID is the process ID number of your job. The temporary files are removed after the calculation is completed.

#!/bin/bash
#PBS -l walltime=1:00:00
#PBS -l nodes=1:ppn=4

NProc=`wc -l < $PBS_NODEFILE`

gmsinp=SC4H4

cd $PBS_O_WORKDIR
time $GAMESS $gmsinp 01 $NProc > $gmsinp.out

#
# End of script
#

Note:

• The program will not start unless you remove old copies of the files $gmsinp.dat and $gmsinp.irc in your submit directory, i.e., the program is not allowed to overwrite these files.