VASP is an ab initio DFT program for computing electronic structures of up to few hundreds of atoms.
This page describes how to use VASP on puhti.csc.fi.
See available VASP versions in puhti.csc.fi with command
module avail vasp
The usage of VASP requires a license, which must be acquired directly from the developers of the software. After acquiring the license, please send email to firstname.lastname@example.org, including the email address you have registered for the VASP license and your user name at CSC.
Precompiled VASP executables and pseudopotentials are available through module environment. Use command
module show vasp
to see more detailed information.
An example batch job script for a small test
#!/bin/bash #SBATCH --time=00:15:00 #SBATCH --partition=test #SBATCH --ntasks=4 #SBATCH --mem-per-cpu=1GB #SBATCH --account=<project> module load vasp srun vasp_std
For more options and details, see Creating a batch job script.
First, the performance of VASP depends crucially on the parameters in the INCAR file that control how the different k-points, bands and FFT coefficients are distributed among the MPI tasks, and that the correct version (std/gam/ncl) of the executable is used.
Second, the provided prebuild executables are built as "vanilla" as
possible, and provide a reasonable baseline. The performance
optimization for large experiments should be done per case basis. The
commands that created the prebuilt executables are in
VASPROOT/README-<version>.sh, and can be used as a starting point
for building more optimized, and/or otherwise modified executables.