VASP

To use VASP, please obtain the source code and license from the VASP developers, then contact the HPC staff for assistance in installation. The Vienna Ab initio Simulation Package (VASP), is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. See the online Manual for VASP documentation. Here we provide sample files, and give instructions how to run it on the CPUs and GPUs with your own self-installed version of VASP (vasp.x.y.z) on Hazel HPC.

External Links:
VASP website


Note: Version 5.4.1 runs on CPUs and the newer GPUs (NVIDIA). See WARNING below regarding double precision.


Table of Contents - Select for a Particular Topic
• VASP input sample
• VASP with GPUs
• VASP with CPUs


• VASP input sample
The input files to run these tests can be obtained with:

cp /usr/local/apps/vasp-examples/Si_Liquid_Freezing.tar .
tar -xvf Si_Liquid_Freezing.tar
cd Si_Liquid_Freezing

This example is the same Si_Liquid_Freezing example shown on VASP's online documentation:
VASP Si_Liquid_Freezing example
It does 400 steps of Molecular Dynamics. The example, which takes about 26 minutes, can be shortened by changing NSW in the INCAR file.
• VASP for GPUs

To interactively test VASP for GPUs (not recommended for production jobs) do

salloc --ntasks=1 --time=00:20:00 --mem=20G --partition=gpu --gres=gpu:a30:1
module load PrgEnv-intel/2025.3-slurm
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.x.y.z/bin:$PATH"
srun vasp_gpu

The interactive way above is NOT recommended for running production jobs. However, because there are many VASP input parameters that conflict with each other, it is useful for quickly debugging input scripts.
The A30 GPU is a reasonable choice, but feel free to use other GPUs that have even higher double-precision performance. WARNING: look at the GPU specifications online, not all GPUs have native double precision capability. If the GPU does not have native double precision capability, you have to do clever things in the software to attain the double precision that is required in scientific/engineering applications (e.g. VASP)

To test in batch mode (the recommended way), create "testGPU.sh" with the following lines:

#!/bin/bash
#SBATCH --ntasks=1
#SBATCH --time=00:20:00
#SABTCH --mem=20G
#SBATCH --partition=gpu
#SBATCH --gres=gpu:a30:1
#SBATCH --output=out.%j
#SBATCH --error=err.%j
module load PrgEnv-intel/2025.3-slurm
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.x.y.z/bin:$PATH"
srun vasp_gpu

Run this batch job with:

sbatch testGPU.sh

• VASP for CPUs
To test VASP CPUs (interactively) do

salloc --ntasks=1 --time=00:20:00 --mem=20G --qos=short --partition=compute_partners
module load PrgEnv-intel/2025.3-slurm 
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.x.y.z/bin:$PATH"
srun vasp_std

To do the same thing in batch mode, create "testCPU.sh" with the following lines:

#!/bin/bash
#SBATCH --ntasks=1
#SBATCH --time=00:20:00
#SBATCH --mem=20G
#SBATCH --output=out.%j
#SBATCH --error=err.%j
module load PrgEnv-intel/2025.3-slurm
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.x.y.z/bin:$PATH"
srun vasp_std

Run this batch job with:

sbatch testCPU.sh

Last modified: September 01 2026 21:22:40.