The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics

VASP requires a license. Individual students or entire departments/faculties are not eligible, and therefore CU Research Computing does not have a VASP module for community use. Licenses are issued to well-defined research groups under the direction of a single chair, professor, or group leader at one single physical location. Group leaders may apply for a VASP license, after which they will be given access to the source code.

The documentation below demonstrates how to install and use VASP in one’s /projects/$USER directory. A typical case would be to install the software in the /projects/$USER directory of the group leader, and then make it available to group members by emailing to request that they be added to the Linux user group of the group leader.


  • you have a copy of the source code
  • you are in a group that has a vasp license
  • you only use VASP for research purposes


  • the example below is for version 5.4.4; adjust version to match yours
  • the example below assumes the source code is in a tar.gz file; if the source code is in a directory, you can skip the “tar -xf” step
  • the example below assumes you will install the software in /projects/$USER/software; adjust as needed.
  • you have started an interactive job on alpine (”module load slurm/alpine; acompile”)

To compile vasp

module purge
module load intel/2022.1.2
module load impi/2021.5.0
module load mkl/2022.0.2
cd /projects/$USER/software
tar -xf vasp.5.4.4.tar.gz
cd vasp.5.4.4
cp arch/makefile.include.linux_intel ./makefile.include

To use vasp (example job script)


#SBATCH --partition=amilan
#SBATCH --qos=normal
#SBATCH --nodes=1
#SBATCH --ntasks=2
#SBATCH --time=1:00:00
#SBATCH --output=vasp.%j.out
#SBATCH --job-name=vasp
#SBATCH --constraint=ib

# this example draws on a the vasp tutorial at:

#download and unzip the tutorial files
#and set up the POSCAR file (change "a" to "3.9")
tar -xf
cd bulk-part1/e01_fcc-Si/
sed -i 's/a/3.9/g' ./POSCAR

#load the required modules
module purge
module load intel/2022.1.2
module load impi/2021.5.0
module load mkl/2022.0.2

# add the vasp bin directory to your path
export PATH=$PATH:/projects/$USER/software/vasp.5.4.4/bin

# run vasp
mpirun -n ${SLURM_NTASKS} vasp_std