Performance improvements¶
Extend supported use-cases for GPU version of update and constraints¶
GPU version of update and constraints can now be used for FEP, except mass and constraints free-energy perturbation.
Reduce time spent in grompp with large numbers of distance restraints¶
The time gmx grompp spent processing distance restraint has been changed from quadratic in the number of restraints to linear.
Support for offloading PME to GPU when doing Coulomb FEP¶
PME calculations can be offloaded to GPU when doing Coulomb free-energy perturbations.
CPU SIMD accelerated implementation of harmonic bonds¶
SIMD acceleration for bonds slightly improves performance for systems with H-bonds only constrained or no constraints. This gives a significant improvement with multiple time stepping.
Allow offloading GPU update and constraints without direct GPU communication¶
Allow domain-decomposition and separate PME rank parallel runs to offload update and constraints to a GPU with CUDA without requiring the (experimental) direct GPU communication features to be also enabled.