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Warning!

Puhti and Mahti are being decommissioned in stages, and their storage areas will become fully unavailable from 15 October 2026. Clean up unnecessary files and move any data you need to keep by 31 August 2026. See the Roihu data migration guide for instructions on transferring your data to Roihu.

Puhti scratch is very full: keep only active data there and move or delete everything else. No new Puhti scratch quota will be granted.

GPAW

GPAW is a density-functional theory (DFT) and beyond code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). The wave functions can be described with plane waves, uniform real-space grids, and atom-centered basis functions.

Some features of the software include:

  • total energy calculations
  • structural optimizations
  • different boundary conditions (finite, wire, slab, bulk)
  • efficient parallelization
  • excited state properties within time-dependent density-functional theory

Available

Roihu

  • Roihu-CPU: 25.7.0
  • Check all available versions (and default version) with module avail gpaw
  • The installation includes the following libraries: MPI, OpenMP, ScaLAPACK, ELPA, FFTW, libxc, libvdwxc, DFT-D3, DFT-D4
  • See GPAW documentation on parallel runs for instructions on how to enable high-performance libraries in the input script
  • The PAW setups are installed through gpaw_data package
  • Use gpaw info for detailed version information

Puhti and Mahti

  • Puhti: 20.10.0, 21.1.0, 21.6.0, 22.1.0, 22.8.0, 24.6.0
  • Mahti: 20.10.0, 21.1.0, 21.6.0, 22.1.0, 22.8.0, 23.9.1, 24.1.0, 24.6.0, 25.1.0, 25.7.0
  • Check all available versions (and default version) with module avail gpaw
  • Modules ending with -omp have the optional OpenMP parallelization enabled, see GPAW documentation about parallel runs for more details.
  • All installations before 24.1.0 use version 0.9.20000 of GPAW's PAW Setups.

License

GPAW is free software available under GPL, version 3+.

Usage

Since the default version, that is available with module load gpaw, is subject to change when new versions are installed, we recommend to always load a specific GPAW version:

module load gpaw/version

Note

GPAW calculations are run with the gpaw-python command on Puhti and Mahti and with the gpaw python command on Roihu.

Batch script examples

#!/bin/bash
#SBATCH --job-name=gpaw
#SBATCH --account=<project>
#SBATCH --partition=small
#SBATCH --time=00:30:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=1000M

# Set the number of threads based on cpus-per-task
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}

# Place and bind threads to single cores
# Comment the following lines if binding is not desired
export OMP_PLACES=cores
export OMP_PROC_BIND=spread

# Run GPAW
srun gpaw python input.py

#!/bin/bash
#SBATCH --job-name=gpaw
#SBATCH --account=<project>
#SBATCH --partition=medium
##SBATCH --partition=large  # uncomment if using 6 or more nodes
#SBATCH --time=00:30:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192 --cpus-per-task=2  # The product should be 384

# Test different values of
# --ntasks-per-node and --cpus-per-task above
# for your use case and use the values that give the best performance

# Set the number of threads based on cpus-per-task
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}

# Place and bind threads to single cores
# Comment the following lines if binding is not desired
export OMP_PLACES=cores
export OMP_PROC_BIND=spread

# Run GPAW
srun gpaw python input.py

#!/bin/bash -l
#SBATCH --time=00:30:00
#SBATCH --partition=large
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=40
#SBATCH --mem-per-cpu=2GB
#SBATCH --account=<project>
##SBATCH --mail-type=END #uncomment to get mail

# this script runs a 80 core (2 full nodes) gpaw job, requesting
# 30 minutes time and 2 GB of memory for each core

module load gpaw/21.1.0

srun gpaw-python input.py

#!/bin/bash -l
#SBATCH --time=00:30:00
#SBATCH --partition=medium
#SBATCH --nodes=10
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=4
#SBATCH --account=<project>
##SBATCH --mail-type=END #uncomment to get mail

# this script runs a 1280 core (10 full nodes) gpaw job, using hybrid
# MPI/OpenMP parallelization with 4 OpenMP threads per node,
# requesting 30 minutes time.
# Please experiment with optimum MPI task / OpenMP thread ratio with
# your particular input

# Note: only the modules with "-omp" ending supports OpenMP
# (default version in Mahti is OpenMP enabled)

module load gpaw/21.1.0-omp

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

srun gpaw-python input.py

#!/bin/bash -l
#SBATCH --time=00:30:00
#SBATCH --partition=medium
#SBATCH --nodes=10
#SBATCH --ntasks-per-node=128
#SBATCH --account=<project>
##SBATCH --mail-type=END #uncomment to get mail

# this script runs a 1280 core (10 full nodes) gpaw job, using pure
# MPI parallelization requesting 30 minutes time.

module load gpaw/21.1.0

export OMP_NUM_THREADS=1

srun gpaw-python input.py

More information