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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 install and use it on Bridges.  However, we can help you install your own copy of VASP.  You must provide the name of the VASP license holder and the license number by submitting the VASP request form.

Installing VASP

Once you have submitted the VASP request form and 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 or Bridges-2.
    mkdir ~/VASP
  2. Move to this directory and unpack your VASP package.
    cd ~/VASP
  3. 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.

  4. Load the modules for the Intel compilers and cuda
    module load intel 
    module load cuda
  5. 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: