VASP at TACC

Last update: May 06, 2024

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

VASP Licenses

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. Submit a support ticket and include the following information:

• full name
• affiliated institution
• TACC login ID
• email address that was used by your VASP PI to register you under that license on VASP portal

TACC will confirm the license by using this email address on the VASP portal. If you get the license from Material Design, TACC will use that information to contact Material Design and confirm the license.

Installations

The latest stable release of VASP is installed on Stampede3, Lonestar6 and Frontera systems.

Once your license is active, use Lmod's module commands to explore other VASP installations, for example:

login1$ module spider vasp
login1$ module spider vasp/6.3.0

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

login1$ module load vasp/6.3.0

Running VASP Jobs

You may use and customize the following sample job scripts for VASP jobs on TACC's Stampede3, Lonestar6 and Frontera resources.

Sample Job Script: VASP on Stampede3

The issue appears to be memory overuse: each SPR node has 112 cores on 2 sockets and only 128 GB memory in total, so each core has about 1GB memory. Compare to the SKX (48 nodes, 192GB) and ICX (80 cores and 256GB) nodes, the SPR nodes have much less total and per task memory. Therefore jobs running on the SPR nodes will require more nodes, yet need less tasks per node. This is not an efficient use of resources.

The script below requests 4 nodes and 192 tasks, for a maximum of four hours in Stampede3's skx queue (SKX compute nodes).

#!/bin/bash 
#SBATCH -J vasp          
#SBATCH -o vasp.%j.out     
#SBATCH -e vasp.%j.err 
#SBATCH -n 192         
#SBATCH -N 4 
#SBATCH -p skx      
#SBATCH -t 4:00:00        
#SBATCH -A projectnumber

module load vasp/5.4.4.pl2
ibrun vasp_std > vasp_test.out

Sample Job Script: VASP on Frontera

The script below submits a VASP job to Frontera's normal queue (CLX compute nodes), requesting 4 nodes and 224 tasks for a maximum of 4 hours.

#!/bin/bash 
#SBATCH -J vasp          
#SBATCH -o vasp.%j.out     
#SBATCH -e vasp.%j.err 
#SBATCH -n 224         
#SBATCH -N 4 
#SBATCH -p normal      
#SBATCH -t 4:00:00        
#SBATCH -A projectnumber

module load vasp/5.4.4.pl2
ibrun vasp_std > vasp_test.out

Sample Job Script: VASP on Lonestar6

The script below submits a VASP job to Lonestar6's normal queue ( Milan compute nodes), requesting 2 nodes and 256 tasks for a maximum of 4 hours.

#!/bin/bash 
#SBATCH -J vasp          
#SBATCH -o vasp.%j.out     
#SBATCH -e vasp.%j.err 
#SBATCH -n 256         
#SBATCH -N 2 
#SBATCH -p normal      
#SBATCH -t 4:00:00        
#SBATCH -A projectnumber

module load vasp/5.4.4.pl2
ibrun vasp_std > vasp_test.out

References

• The VASP Site home
• The VASP Manual
• TACC Software List