GAMESS

Category(ies): Computational Chemistry

Version: Mar. 24, 2007 R6

Author / Distributor: GAMESS is maintained by the members of the Gordon research group at Iowa State University.

If results obtained with GAMESS are published in the scientific literature, please reference the program from the article 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, J. Comput. Chem. 14, 1347-1363 (1993). Using specific methods included in GAMESS may require citing additional articles, as described in the manual.

The GAMESS user manual and other information can be obtained from http://www.msg.chem.iastate.edu/gamess/

Description:

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

altix: not available on altix

inQuiry: not available at inQuiry

pcluster: Running Program | Documentation | Installation | System

Running Program:

1. To run GAMESS in the batch queue:

Use the command gmssub to submit a GAMESS job to the batch queue. Usage:

pcluster> gmssub nprocs nhours parameter_file [extrabasis]

where nprocs is the number of processors, nhours is the maximum run time in hours per processor, parameter_file is the name of your input parameter file, and extrabasis is an optional argument to give a directory where extra basis sets are located.

Note:

Maximum allowed number of processors per job is 32.
Maximum cputime per processor for a 1 processor job is 240 hours.
Maximum cputime per processor for a 2 to 8 processor job is 96 hours.
Maximum cputime per processor for a 9 to 32 processor job is 24 hours.

For example, to submit a job using 4 processors, using a maximum of 24 hours of runtime per processor, and a parameter file called xxx.inp, type:

pcluster> gmssub 4 24 xxx

The standard output and error from GAMESS will be written into a file called xxx.log in the example above. Note that if this file already exists, it will be overwritten. However, the file with the results (e.g. xxx.dat in the sample above) will not be overwritten. The job will fail if this latter file already exists.

In the example above, if you have extra basis sets in a directory called basisdir under your home directory, you can submit your job with

pcluster> gmssub 4 24 xxx ~username/basisdir/

Type gmssub at your pcluster login prompt to get more information about the maximum number of processors and runtime that you can request per job.

2. To run GAMESS interactively:

First login into the interactive node, which is node19:

pcluster> ssh node19

Then use gmsinter to run the job. Usage:

node19> gmssub nprocs parameter_file [extrabasis]

where nprocs is the number of processors (up to 8), parameter_file is the name of your input parameter file, and extrabasis is an optional argument to give a directory where extra basis sets are located. A sample run using 4 processors:

node19> gmsinter 4 xxx

where xxx.inp is your input parameter file. Note that unlike gmssub, gmsinter does not require a maximum time argument.

NOTE: For both batch jobs and interactive ones, scratch files are written in your /scratch/username/ area, in a subdirectory called gamess.jobid for batch jobs (where jobid is the batch job ID) and gamess.pid for interactive jobs (where pid is the unix ID number for your interactive process). At the end of the job, the scratch files are automatically deleted.

Documentation: http://www.msg.chem.iastate.edu/gamess/

Installation:

Compiled with the IBM compilers (xlf 9.1 and xlc 7.0), SYSV and TCP/IP (not MPI) for parallelization.
Installed in /usr/local/gamess

System: Unix (AIX)

rcluster,IOB: not available on rcluster, IOB