Gaussian Job Scripts

From UFRC
Revision as of 17:46, 17 September 2012 by Yingz (talk | contribs) (Created page with "The following is a sample bash submission script. It automatically detects the CPU type of the machine that your job runs and choose the appropriate version of Gaussian for be...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

The following is a sample bash submission script. It automatically detects the CPU type of the machine that your job runs and choose the appropriate version of Gaussian for better performance.

#!/bin/bash
#
#PBS -r n
#PBS -N dock6
#PBS -o stdout
#PBS -e stderr
#PBS -j oe
#PBS -m abe
#PBS -M scjahn@ufl.edu
#PBS -l nodes=1:ppn=8
#PBS -l walltime=60:00:00
#PBS -l pmem=800mb

module load intel
module load openmpi
module load dock

cd $PBS_O_WORKDIR

mpiexec dock6 -i highscore3.in -v -o highscore3.out