GPAW

Description

GPAW is a density functional theory Python code based on the projector-augmented wave method. Plane waves, real-space uniform grids, multi-grid methods and the finite-difference approximation, or atom-centered basis functions can be used for the description of wave functions. The code relies on the Atomic Simulation Environment (ASE).

GPAW documentation and other material can be found on the GPAW website.

The GPAW project is licensed under GNU GPLv3.

Prerequisites

GPAW needs Python3 and ASE for proper execution. At HLRN, corresponding environment modules (anaconda3 and ase, respectively) must be loaded first. For its MPI-parallel execution GPAW was linked against Intel-MPI 2019, so one of the impi/2019.* environment modules must also be loaded to provide the mpirun job starter.

Only members of the gpaw user group have access to GPAW installations provided by HLRN. To have their user ID included in this group, users can send a message to their consultant or to HLRN support.

Modules

The environment modules shown in the table below are available to include GPAW in the user’s shell environment. To see what is installed and what is the current default version of GPAW, an overview can be obtained by saying module avail gpaw.

When a gpaw module has been loaded successfully, the command gpaw info can be used to show supported features of this GPAW installation.

Job Script Examples

1. 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