Performance improvements#

Improved performance for inhomogeneous systems#

The performance of systems with a lot of empty space is improved by optimizing the pair search grid for the effective atom density.

Issue 4805

HeFFTe multi-GPU FFT plan options are now configurable#

New environment variables GMX_HEFFTE_RESHAPE_ALGORITHM, GMX_HEFFTE_USE_GPU_AWARE, GMX_HEFFTE_USE_PENCILS, and GMX_HEFFTE_USE_REORDER permit the HeFFTe plan options to be configured at run time. The performance obtained can vary with the quality of implementation of e.g. the GPU-aware MPI library, as well as the layout and number of the GPUs participating in the 3D-FFT. Users can now find and use the best settings for their case. See the HeFFTe documentation for more details.