Updated 2022-11-28

Run VASP on Cluster

Overview

Important

A license is required to use Vasp

  • Covers how to run default verison of vasp on cluster, which is Vasp 5.3.3
  • run module avail vasp to see other verisions. Keep in mind if you load a different version of Vasp you might have to load diferent versions of the modules Vasp relies on.

Caution

When submitting a GPU job, you should change the compute mode to default. For example, submit your interactive jobs as follows: salloc -I -q QUEUE_NAME -N1 --gres=gpu:2 --gres-flags=enforce-binding --default

Example SBATCH Script

#SBATCH -J vasp_job
#SBATCH -A [Account]
#SBATCH -j oe
#SBATCH -o vasp_job.output.$SBATCH_JOBID
#SBATCH -t 4
#SBATCH -n 30
#SBATCH -q inferno

#Start from the directory that I submitted this job from
cd $SLURM_SUBMIT_DIR

#Load the necessary modules
module load intel/14.0.2 mvapich2 fftw/3.3.4 mkl/11.2 vasp

#This command will automatically run vasp on the 32 processors assigned to the job
mpirun -rmk SBATCH vasp &> VASP_job.out
#Note: Gamma-only and non-collinear versions of vasp are available.

Important: Loading Vasp

  • To load Vasp 5.3.3 (default version on cluster) it is important you load the correct dependent modules as well as the Vasp module
  • Loading Vasp and its dependent modules is done in the SBATCH script, as seen in the line:
  • module load intel/14.0.2 mvapich2 fftw/3.3.4 mkl/11.2 vasp