A density functional theory Python code based on the projector-augmented wave method, using real-space uniform grids and multi-grid methods, atom-centered basis functions, or plane waves.
Job Script Examples
For Intel Cascade Lake compute nodes - simple case of a GPAW job with 192 MPI tasks distributed over 2 nodes running 96 tasks each (Berlin only)
#!/bin/bash #SBATCH -t 12:00:00 #SBATCH -p standard96 #SBATCH -N 2 #SBATCH --tasks-per-node 96 module load anaconda3/2019.10 module load ase/3.19.1 module load impi/2019.9 module load gpaw/20.1.0 export SLURM_CPU_BIND=none mpirun gpaw python myscript.py