Ground-state calculations on a GPU is a new feature with some limitations:

  • only PW-mode

  • it has only been implemented in the new GPAW code

  • only parallelization over k-points

You use the new code like this:

>>> from import GPAW
>>> atoms = ...
>>> atoms.calc = GPAW(..., parallel={'gpu': True})

Alternatively, you can use from gpaw import GPAW and the select new GPAW by setting the environment variable GPAW_NEW to 1: GPAW_NEW=1 python .... See gpaw/test/gpu/ for an example.


If this environment variable is set to 1 then new GPAW will be used.


>>> import numpy as np
>>> from gpaw.gpu import cupy as cp
>>> a_cpu = np.zeros(...)
>>> a_gpu = cp.asarray(a_cpu)  # from CPU to GPU
>>> b_cpu = a_gpu.get()  # from GPU to CPU

The gpaw.gpu module


cupy module (or gpaw.gpu.cpupy if cupy is not available)


cupyx module (or gpaw.gpu.cpupyx if cupyx is not available)

gpaw.gpu.cupy_is_fake = True

True if cupy has been replaced by gpaw.gpu.cpupy

gpaw.gpu.is_hip = False

True if we are using HIP


Transfer array to CPU (if not already there).


array (numpy.ndarray | gpaw.gpu.cpupy.ndarray) – Numpy or CuPy array.

gpaw.gpu.as_xp(array, xp)[source]

Transfer array to CPU or GPU (if not already there).

  • array – Numpy or CuPy array.

  • xpnumpy or cupy.

gpaw.gpu.cupy_eigh(a, UPLO)[source]

Wrapper for eigh().

HIP-GPU version is too slow for now so we do it on the CPU.

Fake cupy library

The implementation uses cupy. In the code, we don’t do import cupy as cp. Instead we use from gpaw.gpu import cupy as cp. This allows us to use a fake cupy implementation so that we can run GPAW’s cupy code without having a physical GPU. To enable the fake cupy module, do:

GPAW_CPUPY=1 python ...

This allows users without a GPU to find out if their code interferes with the GPU implementation, simply by running the tests.

CuPy enabled container objects

The following objects:

can have their data (.data attribute) stored in a cupy.ndarray array instead of, as normal, a numpy.ndarray array. In additions, these objects now have an xp attribute that can be numpy or cupy.

Also, the AtomCenteredFunctions object can do its operations on the GPU.

GPU-aware MPI

Use a GPU-aware MPI implementation and set the GPAW_GPU when compiling GPAW’s C-extension.


Add support for passing cupy.ndarray objects to MPI