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 install and use it on Bridges.  However, we can help you install your own copy of VASP.

If you have a VASP license and you would like help installing it, email This email address is being protected from spambots. You need JavaScript enabled to view it. and include both the name of the license holder and the license number.  

Installing VASP

Once your license has been verified, we will provide you with a Makefile.  Follow these steps:

  1. Create a directory for VASP in your home directory system on Bridges
    • mkdir ~/VASP
  2. 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.

  3. Load the modules for icc and cuda
    • module load icc
      module load cuda
  4. 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.

 

Documentation

For more information, see the VASP web site:

 

User Information

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Send mail to remarks@psc.edu or call the PSC hotline: 412-268-6350.