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.

To load a CPU-only version make sure that the list of modules to load does not contain CUDA. To load the GPU-enabled version the list must contain CUDA.

A CPU-only example, only the relevant parts of the submit file are shown.

#!/bin/bash
#SBATCH -n 56
module add icc/2017.1.132-GCC-5.4.0-2.26 impi/2017.1.132
module add VASP/5.4.1-05Feb16-p02-hpc2n
mpirun vasp_std

A GPU-enable example, only the relevant parts of the submit file are shown.

#!/bin/bash
#SBATCH -n 28
#SBATCH --gres=gpu:k80:2,mps
module add icc/2017.1.132-GCC-5.4.0-2.26 CUDA/8.0.44 impi/2017.1.132
module add VASP/5.4.1-05Feb16-p02-hpc2n
mpirun vasp_gpu

 

Updated: 2017-09-21, 11:05