VASP

Help Desk

Hours: 9:00am-5:00pm CT M-F
Email: support@alcf.anl.gov

Theta

What is VASP?

The Vienna Ab initio Simulation Package (VASP) is a software package for performing electronic structure calculations with periodic boundary conditions. It is most commonly used that to perform density functional theory (DFT) calculations in a planewave basis using the projector augemented wave (PAW) method. A more complete description of VASP can be found here:

https://www.vasp.at/

Using VASP at ALCF

VASP is commercial software. Access to binaries compiled by ALCF can only be accessed after the user requesting access has been verified to be on the VASP license by an official VASP license distributor. To access the VASP binary at ALCF, please submit the form below to support@alcf.anl.gov. It can take up to 3 - 5 business to verify a VASP license.

        User’s Full Name:

        User’s ALCF username:

        Name of Organization that purchased the VASP license:

        Principal Investigator who is the POC for the VASP license:

        VASP license number:

        Version of VASP requested: 

        ALCF resource which you plan to run VASP on: [Mira, Theta, other]

VASP Support Policy

ALCF compiles the latest release of VASP on a per request basis. We do not offer support for compiling customized version of VASP with plugins. We are able to provide Makefiles and step-by-step build instructions to users with a verified VASP license. Support for scientific runs that encounter performance or numerical issues should be directed to the official VASP support mailing list or the VASP user forum. Limited support is available for fatal errors encountered at run time. 

How to Obtain the Code

The VASP souce can only be obtained by an official license reseller of VASP. This is either the University of Vienna or Material Designs, Inc.

Running Jobs on Theta

We have two versions of VASP available: a) 5.4.4. with April 2018 patch b) 6.0 pre-release

The binaries are available here:

/soft/applications/vasp/vasp.5.4.4.18Apr17/bin/

/soft/applications/vasp/vasp6-dev/bin/

The top-level directory (/soft/applications/vasp) contains example scripts for running VASP as well as step-by-step instructions.

VASP 6 pre-release (available to all VASP5 holders) has a number of optimizations targeting KNL and will be significantly faster for hybrid DFT calculation. If you need the very latest science functionality, you will probably need to use VASP 5.4.4. If you need the fastest DFT iteration possible, I would recommend you use VASP 6 pre-release. 

Please encourage your group to do some tests to determine which binary better suites there needs. Here are some presentations and papers that may be useful in making a decision:

https://www.nersc.gov/assets/Uploads/Using-VASP-at-NERSC-20180629.pdf

https://cug.org/proceedings/cug2017_proceedings/includes/files/pap134s2-file1.pdf