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VASP

  1. VASP
    1. Description
    2. Version
    3. Authorized Users
    4. Platform
    5. Running VASP on the Cluster
      1. Modules
      2. Job Script
        1. Benchmarks & Tutorials
        2. Other Data
        3. More Job Information
        4. Reporting Bugs

Last Modified: 07/14 17:47

Description

From the VASP homepage: VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.

Version

  • 4.6.31

Authorized Users

  • USF Laboratory for the Study of Band Structures

Platform

  • circe cluster

Running VASP on the Cluster

The VASP guide is essential to understanding the application and making the most of it. The guide and this page should be all you need to get started with your simulations.

VASP runs reasonably well on most types of hardware but its performance depends greatly upon the number of atoms in the system, the k-point configuration specified in the KPOINTS file, and the number of ionic or relaxation steps you specify in INCAR. For smaller systems with a small set of atoms and k-point configuration, Gigabit Ethernet is sufficient for communications, but for anything more involved, you will definitely want to use Myrinet or InfiniBand for an interconnect. In certain cases, VASP may even benefit from running on a large, shared memory multi-processor machine.

Modules

VASP requires the following module file and some prerequisites to run:

  • apps/vasp/4.6.31
  • Prerequisites: compilers/pgi/7.0-7.x86_64 openmpi/1.2.6-x86_64-pgi-7.0-7

To run VASP on the cluster, ensure that you use module initadd to make the changes persistent. See Modules for more information.

Job Script

The following submit script will run VASP on 8 nodes with a 12 hour CPU time limit: 

#!/bin/bash
#$ -N vasp_job
#$ -j y
#$ -o output.$JOB_ID
#$ -pe ompi* 8
#$ -cwd
#$ -l h_rt=12:00:00

sge_mpirun vasp

Benchmarks & Tutorials

The following folders contain input parameters for known VASP benchmarks and tutorials:

  • /opt/apps/vasp/Hg
  • /opt/apps/vasp/benchmark
  • /opt/apps/vasp/tutor/diamant

Other Data

Pseudo-Potential sets are included in /opt/apps/vasp in the pot directories.

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs directly to Research Computing:  mailto:support@rc.usf.edu

  • IMPORTANT INFORMATION: Please read carefully
  1. This program is only available to members of the USF Laboratory for the study of Band Structures.
  2. Only certain members of the Band Structure Lab are authorized to contact VASP developers for assistance with problems. HENCE, ALL SUPPORT REQUESTS MUST GO THROUGH RESEARCH COMPUTING unless you know you are one of these members.