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GAMESS: Basic Grid Usage Examples

Overview

The following page provides basic instructions to run GAMESS applications on the Grid using an ARC Grid client. A user can request 1 or more CPUs with the same RTE (CHEM/APPS/GAMESS). GAMESS is pre-installed at several sites.

The runtime environment takes care that the GAMESS path is defined and point to the nggms script that execute GAMESS taking into account all parameters passed through the job submission.

In this mode the GAMESS execution looks as the folowing

$GAMESS_LOCATION/nggms <input_file_name>

Running a Test Job

All you need to run a job is an XRSL file and a GAMESS input file.  There are 41 input files (exam01-41.inp) in the tests directory of the GAMESS tar.  Here is an example of gamess.xrsl file.  Change all instances of "exam01" to whatever your input file is called.

&(executable="$GAMESS_LOCATION/nggms")
(arguments="exam01")
(jobname=exam01) 
(stdout=out) 
(stderr=err)
(queue=test)
(inputFiles=(exam01.inp ""))
(outputFiles=(exam01.dat ""))
(runTimeEnvironment=APPS/CHEM/GAMESS-2009)

Finally, you can submit the job using:

In this mode the GAMESS execution looks as the folowing

ngsub -f gamess.xrsl

Running a Multi-CPU Job

Follow the instructions for the previous section, but add this to the XRSL file:

(count=#)

Where # is the number of CPUs you want to request.