VASP with VTST code patches


Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

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. You can read about it more at the VASP home page or in the README files in /software/apps/vasp/

The VASP versions installed here (/software/apps/vasp-vtst/) are modified to include the VASP TST tools. This enables , among other things, more efficient NEB calculations.

The VASP+VTST installations are generally maintained by Peter Larsson (pla@nsc.liu.se).

A word of caution

You cannot expect the same level of stability and testing for these versions of VASP. Please realize that you are running an unsupported version of VASP with third-party source code modifications. As far as I know, neither the VTST developer’s, nor the VASP people leave any warranties about this particular combination.

There is a discussion forum for VTST. You might be able to get some help there.

VTST scripts

The associated Perl scripts for the TST is installed in /software/apps/vasp-vtst/vtstscripts-VERSION/. The corresponding version will be added to your PATH automatically when you load a vasp+vtst module, e.g.:

module load vasp-vtst/5.3.3-18Dec12+3.0c

Naming scheme for binaries

It is customary to produce several versions of VASP. The following scheme is used at NSC:

Name Description
vasp vasp compiled with -DNGZhalf, “normal” version for bulk system
vasp-half softlink to vasp
vasp-gamma compiled with -DNGZhalf and -DwNGZhalf, gamma-point only (big supercells or clusters)
vasp-noncollinear compiled without -DNGZ*, for spin-orbit/non-collinear calculations.
vasp-full softlink to vasp-noncollinear

It is strongly recommended to use either “vasp” or “vasp-gamma” if possible, in order to decrease memory usage.

How to run

Load your vaspvtst module. The version numbers correspond to “[vasp version]+[VTST version]”.

module load vaspvtst/5.3.3-18Dec12+3.0c

Then launch the desired VASP binary with “mpprun”:

mpprun $VASP_HALF

Example batch script

A minimum batch script for running VASP without modules looks like this:

#!/bin/bash
#SBATCH -N 4
#SBATCH -t 4:00:00
#SBATCH -J jobname
#SBATCH --exclusive
#SBATCH -A SNIC-xxx-yyy

mpprun /software/apps/vasp-vtst/5.3.3-18Dec12+3.0c/default/vasp-[half/gamma/full]

(Note that you should edit the jobname and the account number before submitting.)

Known problems

  • NEB calculations can become frozen, if one of the images finished a long time before the others.
  • You have to make sure that NPAR, number of images, and number of MPI ranks adds up and are consistent. VASP is not terribly smart about this, so you have to do the math, e.g., 7 images with 8 ranks each = 56 cores. NPAR should probably be set to 1–2 in that case.