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VASP Version	User Group	VASP Modulefile	MPI Requirement	CPU/GPU	Lise/Emmy
5.4.4 with patch 16052018	vasp5_2	vasp/5.4.4.p1	impi/2019.5	/	/
6.4.1	vasp6	vasp/6.4.1	impi/2021.7.1	/	/
6.4.2	vasp6	vasp/6.4.2	impi/2021.7.1	/	/
6.4.1	vasp6	vasp/6.4.1	nvhpc-hpcx/23.1	/	/

N.B.: VASP version 6.x has been compiled with support for OpenMP, HDF5, and Wannier90. The CPU version additionally supports Libxc. The version 6.4.2 supports additionally the DFTD4 van-der-Waals functional.

Executables

Our installations of VASP comprise the regular executables (vasp_std, vasp_gam, vasp_ncl) and, optionally, community driven modifications to VASP as shown in the table below. They are available in the directory added to the PATH environment variable by one of the vasp environment modules.

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N.B.: The VTST script collection is not available from the vasp environment modules. Instead, it is provided by the vtstscripts environment module(s).N.B.: VASP version 6.x has been compiled with support for OpenMP, HDF5, and Wannier90. The CPU version additionally supports Libxc.

Example Jobscripts

#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes 2
#SBATCH --tasks-per-node 40

export SLURM_CPU_BIND=none

module load impi/2019.5
module load vasp/5.4.4.p1

mpirun vasp_std

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