GPAW installations at NSC


Directory list:

VersionDescription
0.9.0.8965 GPAW 0.9.0.8965

Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

The GPAW installations are generally maintained by Peter Larsson.

How to run

A sample batch script for running GPAW in parallel with mpprun.

#!/bin/bash
#SBATCH -N 1
#SBATCH -t 2:00:00
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy

module load gpaw/0.9.0.8965
mpprun $GPAW_EXE input.py

(Note that you should edit the jobname and the account number before submitting.)

Before running, you should download a suitable set of PAW setups and tell GPAW where to find them by setting the GPAW_SETUP_PATH variable. For example:

export GPAW_SETUP_PATH=${HOME}/gpaw-setups-