VASP

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.

Available

See available VASP versions in puhti.csc.fi with command

module avail vasp

License

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 servicedesk@csc.fi, including the email address you have registered for the VASP license and your user name at CSC.

Usage

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.

Performance optimization

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.

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