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VASP

The 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.

VASP is not public domain software, and PSC does not provide public access to it. You must have your own VASP license in order to use it on Bridges-2.

To use VASP on Bridges-2, submit the VASP request form, verifying your license information. Once you have submitted the VASP request form and your license has been verified, you will be given access to the VASP executables built for Bridges-2.

If you prefer to install your own version of VASP, you must have your own copy of the source code. Please follow the steps below.

Examples for running VASP can be found on Bridges-2 under /opt/packages/examples/VASP/.

Documentation

For more information, see the VASP web site:

Home page
FAQs on how to obtain a VASP license
VASP documentation

Installing VASP

If you choose to install your own version of VASP instead of using the executable built by PSC for Bridges-2, you must obtain the source code from the VASP developer at https://vasp.at/ or from a distributor, e.g., materialsdesign.com.

To install VASP yourself, follow these steps.

You will find the makefile.include file in the Bridges-2 directory where the executables reside.

Create a directory for VASP in your home directory system on Bridges-2.
```
mkdir ~/VASP
```
Move to this directory and unpack your VASP package.
```
cd ~/VASP
```
Depending on the type of VASP source file you have, either untar or unzip your source file.
```
tar xvf vaspsource.tar
```
or
```
gunzip -v vaspsource.gz
```
This will create a subdirectory named vasp.x.x.x where ‘x.x.x‘ is the version number.
Load the modules for the compilers, MPI library, and cuda that you wish to use. This command will load the Intel compilers and Intel MPI library. If you choose to use the NVIDIA (PGI) or GNU compilers, OpenMPI or MVAPICH2, load those modules instead.
```
module load intel intelmpi cuda
```
Create the executable in the ~/VASP/vasp.x.x.x directory
- Move to the vasp.x.x.x directory
```
cd ~/VASP/vasp.x.x.x
```
- Copy the PSC-provided makefile.include to that directory
- To make all the executables, type make all or consult the README file in that directory for instructions on making each executable individually.