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.
In order to use VASP, you must be a part of the
vaspgroup on Oscar. To check your groups, run the
groupscommand 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>.
- VASP 5.4.1
- VASP 5.4.4
- VASP 6.1.1
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
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