GPAW

Complete GPAW documentation can be found at https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html

GPAW is currently available on Penzias HPC system.

Two examples of running GPAW computation on Penzias are provided below.

1. Single-core job.

-- Copy single-core example to your current directory with

cp /share/apps/gpaw/default/test/gpaw_serial_example.py ./

-- Prepare the job script:

#!/bin/bash
#SBATCH --partition production
#SBATCH --job-name gpaw_ser
#SBATCH --nodes=
#SBATCH --ntasks

echo "Starting..."
cd $SLURM_SUBMIT_DIR
python gpaw_serial_example.py >  out.log
echo "Done..."

-- Load the gpaw module

module load gpaw

-- Submit the job.

2. Parallel (MPI multithreaded) job

-- Copy parallel example to your current directory with

cp /share/apps/gpaw/default/test/gpaw_parallel_example.py ./

-- Prepare the job script:

#!/bin/bash
#SBATCH --partition production
#SBATCH --job-name gpaw_par
#SBATCH --nodes=
#SBATCH --ntasks

echo "Starting..."
cd $SBATCH_SUBMIT_DIR
python gpaw_parallel_example.py >  out.log
echo "Done..."

-- Load the gpaw module (unless already loaded)

module load gpaw

-- Submit the job.