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ICHEC Software

Information about software packages installed on the ICHEC systems.

VASP

Versions Installed

Fionn: 5.3.3/5.3.5

Description

VASP (Vienna Ab-initio Simulation Package) is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

License

ICHEC has a site license that allows us to provide access to binary versions of VASP versions 4.6 and 5.2 to users who already have their own VASP license. In order to be allowed access to these versions users must contact the Helpdesk with details of their own VASP license. Once we have confirmed these details with the authors we can grant access.

Custom versions can be installed only on a project basis. Contact helpdesk for details.

Benchmarks

N/A.

Job Submission Example 5.3.3

#!/bin/bash
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=24
#PBS -l walltime=00:10:00

cd $PBS_O_WORKDIR
module load molmodel vasp/intel/5.3.3
mpiexec vasp > MyLogFile

Job Submission Example 5.3.5

#!/bin/bash
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=24
#PBS -l walltime=00:10:00

cd $PBS_O_WORKDIR
module load molmodel vasp/intel/5.3.5
mpirun vasp > MyLogFile

Additional Notes

Further information can be obtained at http://cms.mpi.univie.ac.at/vasp.

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