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VASP

VASP

Kurzinformation

VASP is a proprietary computational chemistry software package.

You need to have a licence with the VASP Software GmbH to use this software.

Table of Contents

  1. General information
  2. How to access the software
  3. Example batch scripts
  4. Further information / Known issues

Detailinformation

General information

VASP is build in multiple versions (using Intel compilers, Intel MPI and setting numerous definitions):

  • vasp_gam
  • vasp_ncl
  • vasp_std

These are all built with MPI and ScaLAPACK support.

How to access the software

Depending on the version, you might have to load additional modules until you can load VASP:

module load intel-compilers/2022.1.0
module load impi/2021.6.0
module load VASP/6.3.2

Available VASP versions can be listed with module spider VASP. Specifying a version will list the needed modules: module spider VASP/6.3.2

VASP provides pseudo-potentials and a pre-calculated kernel for the vdW-DF functional, that are available in the $EBROOTVASP/pseudopotentials/ directories.

Example batch scripts

Usually VASP calculations are very computationally demanding. For this reason it is reasonable to use one or two nodes exclusively.

#!/usr/bin/zsh
			 
### Job name
#SBATCH --job-name=VASP_MPI
 
### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=1:00:00
 
###  96 processes, all on one node
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=96
#SBATCH --exclusive
 
### Load the required modulefiles
module load intel-compilers/2022.1.0
module load impi/2021.6.0
module load VASP/6.3.2
 
### start the VASP MPI binary
$MPIEXEC $FLAGS_MPI_BATCH vasp_std

 Zusatzinformation

Further information / Known issues

  • VASP is known to consume a lot of stack space.

    Since move to Slurm the 'ulimit -s' is set to 'unlimited' by default and

    all ulimit values are automatically propagated to all nodes,

    so now you do not need to do any additional hacks.

    Please remove all 'ulimit -s NNN' commands for you batch jobs.

  • Performance and scalability of VASP depends on parameters in the input data set. See https://www.nsc.liu.se/~pla/blog/2011/06/30/vaspnpar/

zuletzt geändert am 05.06.2024

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