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en:services:application_services:high_performance_computing:gaussian09 [2021/04/22 15:05]
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-====== 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: 
- 
-<​code>​ 
-#!/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</​code>​ 
-\\ 
-This tells the batch system to submit the job to queue fat and require 24 processors on one host <​nowiki>​(-N 1)</​nowiki>​ 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 
- 
-<​code>​ 
-sbatch myjob.job</​code>​ 
- 
-[[Kategorie:​ Scientific Computing]]