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support:hpc:software:vasp

VASP - Vienna Ab-initio Simulation Package

VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. This is a commercial package and is currently only available for Mark Asta's group. Version 4.6 is currently available and installed in /share/apps/vasp-4.6. If you don't have access but think you should please contact the administrators. Also there are VASP pseudopotentials installed in /share/apps/vasp_pots.

To load VASP into your environment run the following:

module load compilers/pathscale-3.2 \
            blas/acml-4.1.0-pathscale \
            blas/scalapack-pathscale \
            mpi/openmpi-1.2.6-pathscale-3.2 \
            md/vasp-4.6

Build Notes

VASP was built in a few different ways. There are currently 6 different binaries.

Important configure options:

  • -DNGXhalf: For charge densities and potentials, half the storage can be saved for the serial version
  • -DNGZhalf: For charge densities and potentials, half the storage can be saved for the parallel version
  • -DwNGXhalf: At the gamma-point half the storage for the wavefunctions can be saved for the serial version
  • -DwNGZhalf: At the gamma-point half the storage for the wavefunctions can be saved for the parallel version
  • -DscaLAPACK: Enables external SCALAPACK library support
  • -DLONGCHAR: Enables LONGCHAR support

:!: Note: since we aren't using the serial version the first two options are never used.

Binaries compiled without SCALAPACK support:

  • vasp: compiled with -DNGZhalf
  • vasp_gamma: compiled with -DNGZhalf and -DwNGZhalf
  • vasp_noncol: compiled without -DNGZhalf or -DwNGZhalf

Binaries compiled with SCALAPACK support:

  • vasp_scalapack: compiled with -DNGZhalf and -DscaLAPACK
  • vasp_gamma_scalapack: compiled with -DNGZhalf and -DwNGZhalf and -DscaLAPACK
  • vasp_noncol_scalapack: compiled without -DNGZhalf or -DwNGZhalf but with -DscaLAPACK

Running

To run VASP you need to have a submit script that looks like this (name it submit.sh):

#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
module load compilers/pathscale-3.2 \
            blas/acml-4.1.0-pathscale \
            blas/scalapack-pathscale \
            mpi/openmpi-1.2.6-pathscale-3.2 \
            md/vasp-4.6
 
# VASPBINARY contains the binary do you want to use
# options: vasp, vasp_gamma, vasp_noncol,
#          vasp_scalapack, vasp_gamma_scalapack, vasp_noncol_scalapack
VASPBINARY=vasp
 
mpirun $VASPBINARY

Then change to your data directory and run the following command where N is the number of CPUs you want to use.

$ qsub -pe mpi N submit.sh
support/hpc/software/vasp.txt · Last modified: 2009/02/13 15:27 by sbeards