Running VASP on Grex

Introduction#

VASP is a massively parallel plane-wave solid state DFT code. On Grex it is available only for the research groups that hold VASP licenses. To get access, PIs would need to send us a confirmation email from the VASP vendor, detailing the status of their license and a list of users allowed to use it.

System specific notes#

On the Grex local software stack, we have VASP 5 and VASP 6 using Intel compiler and OpenMPI 3.1. To find out which versions of VASP are available, use module spider vasp .

For a version 6.1.2, at the time of writing the following modules have to be loaded:

module load intel/2019.5  ompi/3.1.4
module load vasp/6.1.2`

There are three executables for VASP CPU version: vasp_gam , vasp_ncl , and vasp_std. Refer to the VASP manual as to what these mean. An example VASP SLURM script using the standard version of the VASP binary is below:

The following script assumes that VASP6 inputs (INCAR, POTCAR etc.) are in the same directory as the job script.

Script example for running VASP Grex
run-vasp.sh
#!/bin/bash

#SBATCH --ntasks=16 
#SBATCH -cpus-per-task=1
#SBATCH --mem-per-cpu=3400M
#SBATCH --time=0-3:00:00
#SBATCH --job-name=vasp-test

# Adjust the number of tasks, time and memory required.
# The above spec is for 16 compute tasks, using 3400 MB per task .

# Load the modules:

module load intel/2019.5 ompi/3.1.4
module load vasp/6.1.2

echo "Starting run at: `date`"

which vasp_std

export MKL_NUM_THREADS=1

srun vasp_std  > vasp_test.$SLURM_JOBID.log

echo "Program finished with exit code $? at: `date`"

Assuming the script above is saved as run-vasp.sh, it can be submitted with:

sbatch run-vasp.sh

For more information, visit the page running jobs on Grex