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,xmps 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