This repository is for porting the new way of porting the radial expansion coefficients.

CPU

Compilation

First load the modules:

module load LUMI
module load partition/C

GPU

Compilation

First load the modules:

module load LUMI
module load partition/G
module load rocm

Execution

srun -p dev-g --gpus-per-node=1  --ntasks-per-node=1 --nodes=1 -c 7     --time=01:00:00 --account=project_462000007 --mem-per-cpu=1750M bin/test.exe