VASP
by
Solvi Bersas
—
last modified
Aug 25, 2010 11:55 AM
VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.
To use VASP you need to be a member of the vasp group, contact the HPC staff to get access.
To start VASP you simply load the vasp module:
$ module load vasp
the binaries available are:
vasp.serial - built with no special flags vasp.NGXhalf - built with -DNGXhalf vasp.gamma.NGXhalf - built with -DwNGXhalf -DNGXhalf vasp.mpi - built with no special flags for mpi vasp.mpi.NGZhalf - built with -DNGZhalf for mpi vasp.mpi.gamma.NGZhalf - built with -DwNGZhalf -DNGZhalf for mpi
The staff can provide other compiles om request.
more info can be found on the vasp web page.
