GAUSSIAN94

Category

Chemistry

Program On

pcluster

Version

94 (Note that version 03 is also available. See GAUSSIAN03)

Author / Distributor

See http://www.gaussian.com

Description

Gaussian is a set of programs for performing semi-empirical, density functional theory and ab initio molecular orbital calculations.

NOTE: Users are required to sign a license agreement form before being allowed to run this software. Please fill out the GACRC Support Form to check if you have permission to use this software.

Running Program

Gaussian94 (g94) is provided as a serial binary on pcluster, that is, it can only run with one processor per job. Please do not specify %Proc in the input parameter file.

Use the command g94sub to submit a g94 job to the batch queue. Usage:

pcluster> g94sub hours inputfile outputfile

where hours is the maximum wall clock time in hours [integer], inputfile is the name of your input parameter file, and outputfile is the name of the output file.

Note Maximum allowed time per job is 240h.

For example, to submit a job using a maximum of 24 hours, and specifying test.com and test.log as the input parameter file and the output file, respectively, type:

pcluster> g94sub 24 test.com test.log

Type g94sub at your pcluster login prompt to get information on its usage. Note that a g94 job creates a directory /scratch/yourusername/g94.procid and uses it to store temporary files generated by the job (procid is the process id number). When the job completes successfully, this directory and the files therein are deleted automatically. However, if the job crashes (or if you remove a running job) this directory and the temporary files are not deleted. Please delete them manually so unnecessary files do not accumulate on the scratch area.

Documentation

http://www.gaussian.com.

Installation

Installed in /usr/local/g94

Compiled with the IBM compilers, only available as a serial binary.

System

Unix (AIX)