Difference between revisions of "GPAW Guide"

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Revision as of 13:56, 29 December 2017

GPAW
Author Ole Tange
Website https://wiki.fysik.dtu.dk/gpaw/
Source GitLab
Category Electronic structure theory
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GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE).

SLURM script

#!/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

After the job completes, you should see two output files 0.txt and 1.txt for the 2 parallel calculations and at the end of your out.gpaw file you should see the result of "Atomization energy: -10.6382 eV".

This particular example was only able to take advantage of 2 CPU cores. For your own calculation you may wish to change the highlighted lines as appropriate.