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Cluster Job Example: Gaussian

Gaussian

Gaussian is another program that does not currently parallelize, so it has to be run on a single processor. Similar to Maple and MATLAB jobs, make sure that you use "#PBS -l nodes=1:ppn=1" in your qsub command file to allocate only one processor.

Sample input file (g03demo.inp)

# SP, RHF/STO-3G punch=archive trakio scf=conventional

Gaussian Test Job 00
Water with archiving

0 1
O
H 1 0.96
H 1 0.96 2 109.471221

Sample qsub command file (g03demo.sh)

#!/bin/bash
# Example Gaussian job

# Request 1 node with 1 free CPU core, since Gaussian can't parallelize.
#PBS -l nodes=1:ppn=1

# Reserve 24 hours on selected cores
#PBS -l walltime=24:00:00

# Send mail to address given below when the job begins, ends normally, or aborts
#PBS -m bea
#PBS -M myusername@tntech.edu

cd $PBS_O_WORKDIR
. /opt/g03/g03setup
g03 < g03demo.inp >& g03demo.out