GAMESS - The General Atomic and Molecular Electronic Structure System - is a general ab intio quantum chemistry

Current revision 11 APR 2008

• Machines: Arches clusters
• Location:
  • arches: /uufs/arches/sys/pkg/GAMESS/gamess

The home page for GAMESS is http://www.msg.ameslab.gov/GAMESS/. At this site you will find a summary of the program's capabilities along with documentation on how to use package.

To Use:

Arches PBS Script

The PBS script may be obtained here: gamess_arches.script

Note that the script is very long as there is a lot of program set up that occurs when the job is run. Please read the comments in the script to learn the settings and make sure settings of these variables agree with settings in the % section of the com file and in the PBS directives in the PBS script.

setenv WORKDIR $HOME/GAMESS/test      <-- enter the path to location of the FILENAME.com
setenv JOB  exam40     		      <-- enter the filename, leaving off the .inp extension
setenv SCRFLAG SERIAL                 <-- SERIAL, MM, DA; TMP for serial runs only 
setenv NODES 2                        <-- enter the number of nodes requested
setenv PPN 2                          <-- enter the number processors/node (always 2 unless on SDA and some LA nodes)
set NCPUS=4	                      <-- enter the total number of processors (product of above two)