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VASP stands for Vienna Ab-initio Simulation Package, and is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

VASP is distributed though Prof. Juergen Hafner. See the VASP web site for more details.

Usage

Once your account has been enabled to use VASP (see the license conditions in the Access Prerequisite section) you need to decide on the version of the software you want to use. Use 

module avail vasp

to check what versions are available. We normally recommend using the latest version available. For example, to load the version 5.4.4 of vasp use 

module load vasp/5.4.4

For more details on using modules see our modules help guide.

VASP runs under the batch system by using a job script similar to the following example file jobscript:

#!/bin/bash
#PBS -l walltime=1:00:00
#PBS -l mem=10gb
#PBS -l ncpus=8
#PBS -l software=vasp
#PBS -l wd

module load vasp/5.4.4

mpirun vasp_std >vasp.log

To submit the job to PBS run the command

qsub jobscript

Vasp is built with MKL scalapack. 

Please, be careful with NPAR parameter. The recommended value should be somewhere between SQRT( ncpus ) ... ncpus/2, closer to SQRT( ncpus ).  For example, for ncpus=64, the npar=8 or 16 is good.

Vasp on Gadi

The following extensions are now included in each vasp executables v5.4.4: 

The following extensions are included in vasp/6.1.0 build:

The name of the vasp executables:

  • vasp_std - this is normal version of vasp.
  • vasp_ncl - is build without NGZhalf flag for spin-orbit coupling calculations.
  • vasp_gam - gamma only version of vasp.
  • vasp_std-x - vasp_std with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
  • vasp_ncl-x - vasp_ncl with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
  • vasp_gam-x - vasp_gam with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
  • vasp_gpu and vasp_ncl-gpu are GPU versions.


The name of the vasp executables on raijin:

  • vasp_std - this is normal version of vasp.
  • vasp_ncl - is build without NGZhalf flag for spin-orbit coupling calculations.
  • vasp_gam - gamma only version of vasp.
  • vasp_std-tst, vasp_ncl-tst, vasp_gam-tst - as above but compiled with Vasp TST tools (http://theory.cm.utexas.edu/vtsttools/)
  • vasp_std-sol, vasp_ncl-sol, vasp_gam-sol - as above but compiled with http://vaspsol.mse.ufl.edu/ (the solvation software downloaded on Jun 2, 2017)


Older version of vasp are no longer supported. This is for historic information only:

  • vasp-nf1 is built without NGZhalf flag for spin-orbit coupling calculations.
  • vasp-tbdyn is built with -DTBDYN flag for "tbdyn" MD package.
  • vasp-tst is built with Vasp TST tools (http://theory.cm.utexas.edu/vtsttools/)
  • vasp-tst-xy is as above, but the cell relaxation is restricted to xy plane only.

  • vasp-tst-gamma build with Vasp TST tools and with -DNGZhalf -DwNGZhalf.


    Starting from 17.11.2015 the following patches are included in the vasp v5.4.1:

    • patch.5.4.1.06112015
    • patch.5.4.1.08072015
    • patch.5.4.1.27082015

    Starting from 11.04.2016 vasp v5.4.1 was rebuild using vasp.5.4.1.05Feb16 with patch.5.4.1.14032016. Vasp tst tools v169 were added creating 3 new executables: vasp_std-tst, vasp_ncl-tst and vasp_gam-tst.


Using the GPU queue

please turn on LREAL=Auto. Large system do not work as it tries to allocate FFT grid in the GPU memory)

  • vasp_ncl-gpu
  • vasp_std-gpu

  • Please read here for more details on running VSAP, in particular the section on nvidia-cuda-mps-control

    mkdir $PBS_JOBFS/nvidia-mps
export CUDA_MPS_PIPE_DIRECTORY=$PBS_JOBFS/nvidia-mps
mkdir $PBS_JOBFS/nvidia-log
export CUDA_MPS_LOG_DIRECTORY=$PBS_JOBFS/nvidia-log
nvidia-cuda-mps-control -d
          
module load vasp/5.4.4
mpirun vasp_std-gpu > vasp.out

License requirements

Users who wish to use VASP5 must have an existing VASP5 license with Prof Juergen Hafner (see above). The holder of the license need to contact Doris Vogtenhuber (doris.vogtenhuber@univie.ac.at) with the list of upto 6 users. Only when we receive a confirmation from Doris these people can be added to the vasp group.