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 (firstname.lastname@example.org).
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.
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
It is customary to produce several versions of VASP. The following scheme is used at NSC:
|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.
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”:
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.)