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 the staff supported version on Henry2 HPC.

External Links:
VASP website


Version 5.4.1 runs on CPUs and the newer GPUs (NVIDIA):


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 test 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

bsub -Is -n 1 -W 10 -q gpu -R "select[k20m]" -gpu "num=1:mode=shared:mps=yes" bash
module load PrgEnv-intel/2022.1.0
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH"
mpirun 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 P100 GPU also works - the P100 GPU has the highest double-precision performance. Both the K20M and the P100 GPUs have high double-precison performance, so it is recommended to only run VASP on those nodes.
To test in batch mode (the recommended way), create "testGPU.bsub" with the following lines:

#!/bin/bash
#BSUB -n 1
#BSUB -W 20
#BSUB -q gpu
#BSUB -R "select[k20m]"
#BSUB -gpu "num=1:mode=shared:mps=yes"
#BSUB -o out.%J
#BSUB -e err.%J
module load PrgEnv-intel/2022.1.0
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH"
mpirun vasp_gpu

Run this batch job with:

bsub < testGPU.bsub

Sample output is shown below, and there were no errors.
• out.836982
• err.836982
• VASP for CPUs
Note that the HPC staff needs to provide you with permission to run these tests, by adding you to the vasp software group. To test VASP CPUs (interactively) do

bsub -Is -n 1 -W 10 bash
module load PrgEnv-intel/2022.1.0
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH"
mpirun vasp_std

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

#!/bin/bash
#BSUB -n 1
#BSUB -W 10
#BSUB -o out.%J
#BSUB -e err.%J
module load PrgEnv-intel/2022.1.0
export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH"
mpirun vasp_std

Run this batch job with:

bsub < testCPU.bsub

Last modified: June 17 2024 18:36:48.