Sample Batch Scripts

Examples of batch scripts for a few of the queue types available on our platform are given throughout the present page. The reader is referred to the documentation pages explaining the Resource Manager Directives and environment modules for the explanation of the batch script contents presented herein.

Template job scripts

Job templates directory that contains template job scripts for different applications.

Debug queue (D)

This example requests 1 node with 2 processors (cores) for 10 minutes, in the Debug Queue for a sample Quantum ESPRESSO run.

#!/bin/bash

#PBS -N job_name
#PBS -l nodes=1
#PBS -l ppn=2
#PBS -q D
#PBS -j oe
#PBS -l walltime=00:10:00
#PBS -m abe
#PBS -M name@domain.com

cd $PBS_O_WORKDIR
module load espresso
# $EXEC_CMD is set by the environment module
mpirun -np $PBS_NP $EXEC_CMD pw.x -in pw.input

On-demand regular (OR)

This example requests 1 node and 16 cores for 10 minutes, on the OR queue for a sample VASP calculation.

#!/bin/bash

#PBS -N job_name
#PBS -l nodes=1
#PBS -l ppn=16
#PBS -q OR
#PBS -j oe
#PBS -l walltime=00:10:00
#PBS -m abe
#PBS -M name@domain.com

cd $PBS_O_WORKDIR
module load vasp
# $EXEC_CMD is set by the environment module
mpirun -np $PBS_NP $EXEC_CMD vasp