Updated 2019-05-24

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: qsub -I -q QUEUE_NAME -l nodes=1:ppn=20:gpus=2:default

Example PBS Script

#PBS -N vasp_job
#PBS -j oe
#PBS -o vasp_job.output.$PBS_JOBID
#PBS -l walltime=4:00
#PBS -l nodes=32:ib
#PBS -q force-6

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

#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 pbs 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 PBS script, as seen in the line:
  • module load intel/14.0.2 mvapich2 fftw/3.3.4 mkl/11.2 vasp