gamess
1. How to access the software
module load CHEMISTRY module load gamess |
2. Example batch script
#!/usr/local_rwth/bin/zsh ### Job name #SBATCH --job-name=GAMESS_OMP ### Request the time you need for execution in minutes #SBATCH --time=80 ### Request vitual memory you need for your job in MB #SBATCH --mem-per-cpu=3900M ### Request the number of threads you want to use #SBATCH --cpus-per-task=8 ### Change to the work directory cd /home/user/workdirectory ### load modules and execute module load CHEMISTRY module load gamess ### start non-interactive batch job rungms job 01 $OMP_NUM_THREADS |
