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SW:VASP

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VASP

VASP is restricted software.

Usage of this software is restricted only to those determined eligible by the license holder. If you believe you are eligible to use VASP on our clusters, please email the HPRC Help Desk with the request and justification.

VASP homepage

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

VASP is installed on Grace and is accessed through the hierarchical module system:

To list the versions of VASP installed on Grace use the command:

mla vasp

To list the required module dependencies for vaspversion use the command:

ml spider vaspversion

Finally, load the required dependencies and the desired VASP version to setup your environment to run vasp:

ml dependencies vaspversion

Sample VASP Job file for Grace:

#!/bin/bash
#SBATCH -J JobName               #Job Name (JobName)
#SBATCH -t 1:00:00               #Wall time h:m:s (1 hour)
#SBATCH -N 2                     #Number of nodes (2 nodes)
#SBATCH --ntasks-per-node=48     #Cores per node (48 cores per node)
#SBATCH --mem=324G               #Memory per node (324 GB of memory per node)
#SBATCH -o JobName.o%j           #standard output file (JobName.ojobnumber)
#SBATCH -e JobName.e%j           #standard error file (JobName.ejobnumber)

ml purge                         # purge all modules to start with a clean environment

# load the appropriate vasp module with the dependencies listed first (ie intel/2020a)
ml intel/2020a vasp/5.4.4.pl2-vtst-wannier-beef
  
ml list                          # list the modules currently loaded to have a record of the loaded modules

export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
srun vasp_std                       # run the standard version of vasp (vasp_std)


AFLOW

Automatic FLOW for Materials Discovery

To load AFLOW module on Grace:

ml GCC/10.2.0 AFLOW/3.2.11