The Vienna Ab-initio Simulation Package (http://cms.mpi.univie.ac.at/vasp/) is available at the CAC to those users who have a license. VASP is not in the public domain, if you have a license or would like to use it contact us at cac-support@umich.edu.

To use VASP after having procured a license use is straight forward. First load the VASP environment.

module load vasp

This is a example PBS file for VASP:

#!/bin/sh
#PBS -N vasprun
#PBS -l nodes=5:ppn=2,mem=1gb,walltime=100:00:00
#PBS -q route
#PBS -M uniquename@umich.edu
#PBS -m abe
#PBS -V

echo "I ran on: "
cat $PBS_NODEFILE

#move to inputs
cd ~/vasprun/inputs/

#run vasp, replace CPUS with number requested
#run default complex VASP
mpirun vasp

#run optonal gamma vasp (faster)
#mpirun vasp.gamma

VASP versions at the CAC
vasp.complex	-DMPI -DHOST=\"LinuxPgi\" -Dkind8 -DNGZhalf -DCACHE_SIZE=6000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV	Complex version built with ACML This is the default version (linked to vasp)
vasp.gamma	-DwNGZhalf -DMPI -DHOST=\"LinuxPgi\" -Dkind8 -DNGZhalf -DCACHE_SIZE=6000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV	Gamma-point version built with ACML. Usually the Gamma-point only version is 2 times faster than the conventional version.

If you get a message many times over of:

hit member that was already found in another star

This could be a problem with your cell geometry. Look at the VASP support forums: http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.73