Run.sh

go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP, rungen

This is an example of a run.sh file to run a VASP calculation in tekla2. You can generate them automatically with rungen.

#!/bin/bash
### SGE Parameters #######################
#$ -S /bin/bash
#$ -N name 
#$ -cwd
#$ -masterq c4m8.q
#$ -pe c4m8_mpi 4
#$ -m ae
#$ -M yourusername@iciq.es
#$ -o o_$JOB_NAME.$JOB_ID
#$ -e e_$JOB_NAME.$JOB_ID
### Load Environment Variables ###########
. /etc/profile.d/modules.sh
module load vasp/5.3.5
### Run Job ##############################
export OMP_NUM_THREADS=1
echo $PWD >> o_$JOB_NAME.$JOB_ID
echo $TMP >> o_$JOB_NAME.$JOB_ID
mpirun -np $NSLOTS vasp_std ; rm CHG