VASP at TACC
Last update: September 04, 2018

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, from first principles.

TACC and VASP

The latest stable release of VASP is installed on Stampede2 and Lonestar 5.

VASP requires an individual license. TACC's HPC support license allows us to install only the compiled VASP executables and grant the access to licensed users who have accounts on our systems. We are not allowed to share source code.

If you have your own license and want to use your own compilation, you may install it in your own account. If you wish to use TACC's installed version, then TACC will have to verify your license. To gain access to VASP, submit a support ticket and include the following information: your FULL name, affiliated institution, and your TACC login ID along with the license number or a scanned PDF of the license. TACC will notify you once the license is confirmed.

Running VASP

As of this date, TACC has versions 5.4.4 and 6b installed. For in depth information on either version:

login1$ module info vasp/5.4.4
login1$ module info vasp/6b

Then, either interactively or via a batch script, load the appropriate module:

login1$ module load vasp/version

Running VASP Interactively

You can run VASP interactively, through an idev session:

login1$ idev options
...
computenode$ module load vasp/version 
computenode$ vasp_std options arguments

Running VASP Jobs

The script below requests 4 nodes and 256 tasks, for a maximum of four hours in Stampede2's normal queue. See the Stampede2 User Guide: Common sbatch Options for more about job options.

Sample Stampede2 VASP job script

#!/bin/bash 
#SBATCH -J vasp          
#SBATCH -o vasp.%j.out     
#SBATCH -e vasp.%j.err 
#SBATCH -n 256         
#SBATCH -N 4 
#SBATCH -p normal      
#SBATCH -t 4:00:00        
#SBATCH -A projectnumber 

module load vasp/5.4.4
ibrun vasp_std > vasp_test.out