Gaussian09

Access to Gaussian09 is restricted, due to license requirements. In order to enable your account for Gaussian, please contact hpc@gwdg.de with the following information:

Your username
Information on amount, size (in terms of molecule size or number of basis functions) and computational method (for example DFT/6-311G* geometry optimizations) of your planned calculations

Running Gaussian09

As a preparation for running Gaussian09 you should create a subdirectory with your username on gwdu101 / gwdu102:

mkdir /scratch/${USER}

Then modify the following job script according to your needs:

#!/bin/sh
#SBATCH -p fat
#SBATCH -n 64
#SBATCH -N 1
#SBATCH -t 24:00:00

export g09root="/usr/product/gaussian/g09/d01"
. $g09root/g09/bsd/g09.profile

mkdir -p /scratch/${USER}
MYSCRATCH=`mktemp -d /scratch/${USER}/g09.XXXXXXXX`
if [ -d ${MYSCRATCH} ]; then
  echo "Temporary files for this job will be created in ${MYSCRATCH}"
  echo "Please check if this directory has been removed when the job has finished!"
  export GAUSS_SCRDIR=${MYSCRATCH}
else
  export GAUSS_SCRDIR=/local
fi

g09 myjob.com myjob.log

if [ -d ${MYSCRATCH} ]; then
  rm -rf ${MYSCRATCH}
  echo "Removed ${MYSCRATCH}"
fi

exit 0

This tells the batch system to submit the job to queue fat and require 64 processors on one host (-N 1) for 24 hours. Please make sure that myjob.com contains the line '%nprocshared=64' (without quotes) in the Link0 section! '%nprocshared' must equal the number of processes you reserve with the '-n' option. Save the script as myjob.job, for example, and submit with

sbatch myjob.job

Scientific Computing