CRC Wiki
CRC Wiki
Log in

VASP

From CRC Wiki

General Description

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.

Basic Usage

All executables are in /opt/crc/vasp. Most commonly used are:

Original parallel version

VASP 5.2.11: /opt/crc/vasp/5.2.11/vasp.5.2_2/vasp

Parallel version with vasp tools installed

VASP 5.2.11: /opt/crc/vasp/5.2.11/vasp.5.2_2_NEB/vasp

POTCAR files

Location: /afs/crc.nd.edu/user/w/wschnei1/Group/POTCARs

Here, the cost commonly used are GGA-PAW, LDA-PAW and PBE-PAW.

Scripts

Scripts for post-processing VASP output can be found here: /afs/crc.nd.edu/user/w/wschnei1/bin

Submitting a job to SGE

Machine Parallel Example with vasp 5.2.11 (for short jobs change "*@@schneider" to short) using a 8-core machine:

!/bin/csh
#$ -N jobname                  
#$ -pe mpi-8 16 
#$ -M NETID@nd.edu
#$ -m abe
#$ -q "*@@schneider"

module load 
#setenv P4_GLOBMEMSIZE 268435456
#setenv P4_SOCKBUFSIZE 262144

echo job was accepted on:
date

set VASPBIN=/opt/crc/vasp/5.2.11/vasp.5.2_2_NEB/

mpiexec -n $NSLOTS $VASPBIN/vasp >! logfile.3

Machine Parallel Example with vasp 4.6 using a 8-core machine:

#!/bin/csh
#$ -N job_name
#$ -pe mpi-8 8
#$ -M NETID@nd.edu
#$ -m abe
#$ -q "*@@schneider"

module load vasp
setenv P4_GLOBMEMSIZE 268435456
setenv P4_SOCKBUFSIZE 262144

echo job was accepted on:
date

mpiexec -n $NSLOTS vasp >! logfile.2

echo Vasp has completed.
date


Machine Parallel Example with vasp 5.2.11 using a 12-core machine:

#!/bin/csh
#$ -N 
#$ -pe mpi-12 24
#$ -M NETID@nd.edu
#$ -m abe
#$ -q "*@@schneider

module load vasp
setenv P4_GLOBMEMSIZE 268435456
setenv P4_SOCKBUFSIZE 262144

echo job was accepted on:
date

mpiexec -n $NSLOTS vasp >! logfile

echo Vasp has completed.
date

IMPORTANT NOTES

  • Runtime segmentation faults can occur if you use VASP v4 software to read VASP v5 input files.

Further Information

Sneaky tricks to speed up the output of VASP (a must read!)

VASP User's Manual

Session talks documentation for hands on tutorial

Vasp user forum (login required)

Vasp transition state tools

See the official website: VASP