VASP

The Vienna Ab initio Simulation Package (VASP) is a package for performing advanced mechanical computations. This page will explain how VASP can be accessed and used on Oscar.

Setting up VASP

In order to use VASP, you must be a part of the vasp group on Oscar. To check your groups, run the groups command in the terminal.

First, you must choose which VASP module to load. You can see the available modules using module avail vasp. You can load your preferred VASP module using module load <module-name>.

Available Versions

• VASP 5.4.1

• VASP 5.4.4

• VASP 6.1.1

Running VASP

Within a batch job, you should specify the number of MPI tasks as

mpirun -n <number-of-tasks> vasp_std

If you would like 40 cores for your calculation, you would include the following in your batch script:

# 2 nodes
#SBATCH -n 2
# 20 tasks per node
#SBATCH --ntasks-per-node=20

mpirun -n 2 vasp_std

If you're not sure how many cores you should include in your calculation, refer to Selecting the right amount of cores for a VASP calculation