Performance improvements

Up to a factor 2.5 speed-up of the non-bonded free-energy kernel

The non-bonded free-energy kernel is a factor 2.5 faster with non-zero A and B states and a factor 1.5 with one zero state. This especially improves the run performance when non-perturbed non-bondeds are offloaded to a GPU. In that case the PME-mesh calculation now always takes the most CPU time.

Proper dihedrals of Fourier type and improper dihedrals of preriodic type are SIMD accelerated

Avoid configuring the own-FFTW with AVX512 enabled when GROMACS does not use AVX512

Previously if GROMACS was configured to use any AVX flavor, the internally built FFTW would be configured to also contain AVX512 kernels. This could cause performance loss if the (often noisy) FFTW auto-tuner picks an AVX512 kernel in a run that otherwise only uses AVX/AVX2 which could run at higher CPU clocks without AVX512 clock speed limitation. Now AVX512 is only used for the internal FFTW if GROMACS is also configured with the same SIMD flavor.

Update and constraints can run on a (single) GPU

For standard simulations (see the user guide for more details), update and constraints can be offloaded to a GPU with CUDA. Thus all compute intensive parts of a simulation can be offloaded, which provides better performance when using a fast GPU combined with a slow CPU. Note that this does not work with domain decomposition yet.

Bonded kernels on GPU have been fused

Instead of launching one GPU kernel for each listed interaction type there is now one GPU kernel that handles all listed interactions. This improves the performance when running bonded calculations on a GPU.