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GPAW

Density functional theory

Description

GPAW is an efficient program package for electronic structure calculations. It is based on the density-functional theory implemented within the projector augmented wave (PAW) method  using uniform real-space grids. GPAW can be used for systems containing up to hundres of atoms and thousands of electrons.

Some features of the software:

  • Total energy calculations

  • Structural optimizations

  • Different boundary conditions (finite, wire, slab, bulk)

  • Efficient parallelization

  • Excited state properties within time-dependent density-functional theory
  • ...

Manual

  • manual and further information can be found from GPAW-wiki.

Usage

GPAW can be used from command line or with limited functionality through the SOMA2 modeling environment (GUI through web browser).

The GPAW environment can be set with the module command. The environment for the default version (0.7.2) is set by the command
module load gpaw

and the latest development version can be used with the command

module load gpaw/svn


GPAW input files are python scripts and interactive and serial calculations are run by python interpreter as
python input.py
For parallel calculations a special gpaw-python executable is used, whose full pathname in CSC environment is given in $GPAW_PYTHON variable.

Below are more specific instructions for different CSC machines.

Sisu

Sample job script for parallel calculations:

#!/bin/bash

#SBATCH -J jobname
#SBATCH -e job_err
#SBATCH -o job_out
#SBATCH -n 128
#SBATCH -N 8
#SBATCH -p small
#SBATCH -t 00:01:10
#SBATCH --no-requeue
#SBATCH --ntasks-per-node=16

module load gpaw/0.9.0 module load gpaw-setups/0.8
aprun -n 128 gpaw-python input.py

Taito

Sample job script for parallel calculations:

#!/bin/bash

#SBATCH -J jobname
#SBATCH -e job_err
#SBATCH -o job_out
#SBATCH -n 64
#SBATCH -p parallel
#SBATCH -t 00:01:10

module load gpaw-env
srun gpaw-python input.py


Louhi

Currently, only parallel GPAW calculations can be run in louhi.

Sample job script for parallel calculations (job_louhi):

#!/bin/csh
#
#PBS -N jobname
#PBS -l mppwidth=256
#PBS -l walltime=00:55:00

cd $PBS_O_WORKDIR
module load gpaw

aprun -n 256 gpaw-python input.py

Vuori

Sample job script for parallel calculations (job_vuori_parallel):

#!/bin/csh

#SBATCH -J jobname
#SBATCH -e job_err
#SBATCH -o job_out
#SBATCH -n 64
#SBATCH -t 00:01:10
#SBATCH --mem-per-cpu=1000

module load gpaw
srun gpaw-python input.py

FGI grid

You can find the instructions to run GPAW in the FGI Grid from the GPAW runtime environment page.


Contacts

Please contact jussi.enkovaara(at)csc.fi for further information.

Field of science:
Physics, Chemistry, Nanoscience
Available:
  • louhi
  • sisu
  • vuori
License:
P