How to use gpaw

Software	Version	Cluster
gpaw	22.8.0	Dardel

GPAW module

You can see which versions of gpaw are installed using

module avail gpaw

Running GPAW

Here’s an axample script to run GPAW on Dardel

#!/bin/bash

# Set the allocation to be charged for this job
# not required if you have set a default allocation
#SBATCH -A 201X-X-XX

# The name of the script is myjob
#SBATCH -J myjob

# Set the partition
#SBATCH -p shared

# Only 1 hour wall-clock time will be given to this job
#SBATCH -t 0:10:00

# Number of nodes
#SBATCH --nodes 1
# Number of MPI processes per node
#SBATCH --ntasks-per-node=64

#load the gpaw module
ml add PDC/22.06
ml add gpaw/22.8.0

# Define where you have the datasets
export GPAW_SETUP_PATH=XXXX

# Run on 64 cores
gpaw -P 64 python gpaw-example.py

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

How to build gpaw