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
Then modify the following job script according to your needs:
#!/bin/sh #SBATCH -p fat #SBATCH -n 24 #SBATCH -N 1 #SBATCH -t 24:00:00 export g09root="/usr/product/gaussian/g09/d01" . $g09root/g09/bsd/g09.profile MYSCRATCH=`mktemp -d /scratch/users/${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 24 processors on one host (-N 1) for 24 hours. Please make sure that myjob.com contains the line '%nprocshared=24' (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