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.
HeFFTe multi-GPU FFT plan options are now configurable#
New environment variables
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.