• Posted on: 14 February 2017
  • By: bbrydsoe

VASP - Kebnekaise examples

Example for running VASP on Kebnekaise

VASP has been built in both a normal CPU-only version and a GPU-enabled version.

Depending on which toolchain is loaded one or the other is available.

Use ml spider vasp to see which versions are available, and then look at the specific versions with ml spider VASP/<some-version>, to see which toolchains are available.

Slurm GPU Resources (Kebnekaise)

Slurm GPU Resources (Kebnekaise)

We have two types of GPU cards available on Kebnekaise, NVIDIA Tesla K80 (Kepler) and NVIDIA Tesla V100 (Volta).

To request GPU resources one has to include a GRES in the submit file. The general format is:

#SBATCH --gres=gpu:<type-of-card>:x

where <type-of-card> is either k80 or v100 and x = 1, 2, or 4 (4 only for the K80 type).

The K80 enabled nodes contain either two or four K80 cards, each K80 card contains two gpu engines.

Updated: 2020-06-18, 20:40