Difference between revisions of "GPAW Guide"

#!/bin/bash
#SBATCH --partition debug
#SBATCH --ntasks 2
#SBATCH --output out.gpaw

# Clear the old SLURM output.
echo -n > out.gpaw

# Record debug information about our job.
scontrol show job ${SLURM_JOB_ID}

# Load the GPAW module.
gpaw_version=1.3.0
gpaw_prereq=$(module show gpaw/${gpaw_version} |& sed -n 's#prereq##p')
module purge
module load ${gpaw_prereq} gpaw/${gpaw_version}
module list
# Disable OpenMPI warnings about creating forks and not using GPU.
export \
    OMPI_MCA_mpi_warn_on_fork=0 \
    OMPI_MCA_mpi_cuda_support=0

# Get the exercise file described in
# https://wiki.fysik.dtu.dk/gpaw/documentation/parallel_runs/parallel_runs.html#running-different-calculations-in-parallel
wget -nc https://gitlab.com/gpaw/gpaw/raw/master/doc/documentation/parallel_runs/parallel_atomization.py

srun -n ${SLURM_NTASKS} \
     gpaw-python \
     parallel_atomization.py