VASP (http://cms.mpi.univie.ac.at/vasp/) is a computational chemistry/physics package used for performing ab-initio quantum-mechanical molecular dynamics simulations using pseudopotentials or the projector-augmented wave method with a plane wave basis set. VASP is based on an implementation of the finite-temperature local-density approximation with the free energy as a variational quantity and with an exact evaluation of the instantaneous electronic ground state at each molecular dynamics time step. The software can be run in parallel.
Running VASP on TCHPC systems
VASP is only available to researchers through a group license. If you do not have access to a group license, or if you are unsure if you have access to a group license, please contact us.
VASP requires four input files to run, these are an INCAR, POTCAR, POSCAR, and the KPOINTS: the INCAR file specifies the set of operations for VASP to perform; the POTCAR file contains information about the atoms in the system and the pseudopotentials; the POSCAR file contains the position of ions in the system; and the KPOINTS file specifies the k-point settings.
How do I run VASP?
VASP is part of the module system (see Environment Modules). You must have access to a license before you can load this module. To load the VASP module you must run:
module load apps vasp to add it to your environment, or alternatively add that line to your ~/.bashrc to make sure that it is always loaded.
VASP can be run in both interactive and batch mode, however, we recommend users run interactive jobs on their Desktop and batch mode on our systems. For more information on running jobs in batch mode please read our section on the Slurm Resource Manager (http://www.tchpc.tcd.ie/node/74).
A typical Slurm input script for VASP is:
#!/bin/sh #SBATCH -n 32 #SBATCH -t 96:00:00 #SBATCH -p queue_name #SBATCH -J job_name srun hostname . /etc/profile.d/modules.sh module load intel/cc/64/11.0.074 module load intel/fc/64/11.0.074 module load intel/11.0.074/openmpi/64/1.3.3 # Have a look at the SLURM environment env | grep SLURM # Set the stack size to unlimited. ulimit -s unlimited mpirun /path_to_executable > out echo 'done'