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en:services:application_services:high_performance_computing:software:gaussian [2022/03/11 15:25] – [Gaussian16] mbodenen:services:application_services:high_performance_computing:software:gaussian [2024/05/15 10:30] jbierma1
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 +====== Gaussian ======
 +Access to Gaussian is restricted, due to license requirements. In order to enable your account for Gaussian, please contact <hpc-support@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
 +
 +====  Gaussian versions  ====
 +To see the available Gaussian versions and variants, run
 +<code>
 +module av gaussian
 +</code> 
 +
 +====  Running Gaussian  ====
 +
 +Then modify the following job script according to your needs (e.g. different gaussian version). 
 +
 +=== Gaussian16 ===
 +
 +Example for the version 16 (gaussian-src/16-C.01):
 +
 +<code>
 +#!/bin/sh
 +#SBATCH -p fat
 +#SBATCH -n 24
 +#SBATCH -N 1
 +#SBATCH -C "scratch"
 +#SBATCH -t 24:00:00
 +
 +#Load Module
 +module load gaussian
 +#Setup Gaussian
 +. $GAUSSIAN_SRC_ROOT/bsd/g16.profile
 +#Setup directory for temporary files to the automatically created $TMP_SCRATCH directory
 +#This will be automatically cleaned up at the end of the job.
 +export GAUSS_SCRDIR=${TMP_SCRATCH}
 +#start calculation
 +g16 myjob.com myjob.log
 +
 +exit 0</code>
 +
 +This tells the batch system to submit the job to partition 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>