GPAW

Details on the GPAW package. How to access, and run the program.

Useful Links

Licensing

GPAW is open source software.

Access

As it is open source software, the GPAW source and binaries are available to all users.

Running

To run GPAW you need to add the correct module to your environment. You can load the GPAW 1.5.1 module with:

module load gpaw/1.5.1_build3

The atomic PAW setups 0.9.20000 are available. Load these with

module load gpaw-setups

Once you have added the module you will have access to the GPAW parallel version gpaw-python. The parallel version passed all the standard tests. Run the parallel version in a job script using, for example

aprun -n 8 gpaw-python script.py

to run on 8 processors. If you use other methods to run GPAW, change any mpirun, etc. commands to aprun and modify the parameters as required.

Although we expect that the parallel version will be used on Archer, the serial version may also work, but the standard tests were not performed (an error in the test suite). aprun must still be used, for example

aprun -n 1 gpaw ...

Example Job Submission Script

An example GPAW job submission script is shown below.

#!/bin/bash --login
#PBS -N GPAW_job
# Select 2 nodes (maximum of 48 cores)
#PBS -l select=2
#PBS -l walltime=00:05:00
# Replace this with your budget code
#PBS -A budget

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

# Load the GPAW module 
module load gpaw/1.5.1_build3
module load gpaw-setups

# Run GPAW
aprun -n 48 gpaw-python script.py

Compilation