Gaussian Job Scripts

Revision as of 21:40, 4 March 2013 by Yingz (talk | contribs)
Jump to navigation Jump to search

The following is a sample bash submission script. It detects the CPU type of the machine on which your job runs and chooses the appropriate version of Gaussian for best performance. If OMP_NUM_THREADS is set, Gaussian will use it for the number of processors unless %nproc or %nprocshared is set in your Gaussian input file.

The number of threads specified to Gaussian via either method above must be consistent with the number of processors in your resource request i.e (nodes=1:ppn=N).

Automatic Processor Detection

#PBS -r n
#PBS -N g09
#PBS -o stdout
#PBS -e stderr
#PBS -j oe
#PBS -m abe
#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:30:00
#PBS -l pmem=2000mb

module load gaussian

which g09


g09 < $input > $output