Updates and constraints on GPU with SD integrator
Summary
Significant performance improvement when using the SD integrator and running on GPU.
Use cases
The SD integrator cannot run updates and constraints on GPU. The gain from running the SD updates on GPU is even larger than running updates with the MD integrator.
The SD integrator should be used with alchemical free energy calculations when one state is fully decoupled.
Impact
This is useful for improving the performance significantly when running absolute free energy calculations.
Detailed description
The MD updates/constraints should be used as a starting point to implement the similar feature for the SD integrator. It is important that the random number generation (the distribution tables) is the same as when running on CPU.
Edited by Magnus Lundborg