VASP Jobs

Vasp is not available on the head nodes but on all other nodes.

Testing Input Files

Interactive tests are available:

module load vasp/latest
salloc --exclusive --partition=interactive

will open an interactive shell with exclusive access to all cores of one node.

Normal usage

Vasp may be started on all cores of one node by:

module load vasp/latest
sbatch --nodes=1 --mem=8000 --exclusive --partition=skylake-96 --time=1:00 --wrap "vasp_std"

Further options to the batch system are of course available. The above specified command willl open 1 node with all its cores in exclusive usage for 1 minute. More than one node require MPI with following submit options:

sbatch --nodes=8 --license=impi --exclusive --time=1:00 --wrap "mpiexec.hydra vasp_std"

This command requests 8 nodes with all their cores.

Vasp may use GPUs as well but as the number of GPUs on Elwetritsch are limited and the benefit of GPUs vs. CPUs is not that large the usage of GPUs is currently not recommended.