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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 confirmed, we will provide you access to the VASP executables built for Bridges-2. If you prefer to install VASP on your own, please follow the steps below.

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

Installing VASP

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. You will also find makefile.include file in the directory where the executables reside.  Please follow these steps to install VASP:

  1. Create a directory for VASP in your home directory system on 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 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
    
  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: