Task #2675

Updated by Szilárd Páll over 2 years ago

Top-level task, a summary of the sub-tasks required to deliver the bonded GPU offload in CUDA for the 2019 release.

The plan is to take the NVIDIA code and attempt integrating it into the 2019 release with the goal of: running it next to the PP task using the same coordinates (and possibly force output buffer) and minimizing new CUDA code needed. The initial implementation will only support bonded offload if all listed interactions can be offloaded (offloading a subset should be straightforward extension, same goes for excluding perturbed bondeds).

Coarse list (individual subtasks linked): Task list:
* -filler-particle filler-particle extension to the DD module- bonded task conversion based on NB indexing module (allows reuse of nbnxn coordinates +/- force buffer for bondeds)
* initial bonded CUDA code cleanup (
* bonded task scheduling and reduction scheduling code
* command line interface and task assignment