Feature #2816: Device-side update&constraits, buffer ops and multi-gpu comms
CUDA Update and Constraints module
LINCS for non-water constraints. SETTLE for water constraints. Leap frog integrator. Merge of the three into single module.
- Remove the scaffolding from LINCS, SETTLE and Leap-Frog:
- Coordinates, velocities, forces management.
- PBC management.
- Virial reduction.
- Update tests.
- Remove Impl.
#4 Updated by Artem Zhmurov about 1 month ago
- Description updated (diff)
I have LINCS with some tests for it, SETTLE with some tests for it and Leap-Frog integrator with some tests for it. Now I combine them into one "Update and Constrain" module. Any ideas for the test that the merge was successful?