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Difference between revisions of "SW:VASP"

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Instructions for Grace:
 
Instructions for Grace:
  
VASP is installed on Grace and should be accessed through the [[Grace:QuickStart#Finding_Software module]] system:
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VASP is installed on Grace and should be accessed through the [[Grace:QuickStart#Finding_Software| module]] system:
  
 
To find the versions of VASP installed on Grace use the command:
 
To find the versions of VASP installed on Grace use the command:

Revision as of 17:53, 1 May 2021

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.

Instructions for Grace:

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

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

mla vasp

To find the module dependencies that need to loaded use the command:

ml spider vaspversion

To setup your environment to run vasp use the command:

ml dependencies vaspversion