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Feature #3052

Feature #2816: Device-side update&constraits, buffer ops and multi-gpu comms

Feature #2817: GPU X/F buffer ops

Feature #3029: GPU force buffer ops + reduction

GPU virial reduction/calculation

Added by Szilárd Páll about 2 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
mdrun
Target version:
-
Difficulty:
hard
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Description

The GPU buffer ops/reduciton kernel should grow a feature to do virial calculation based on the bonded and short-range nonbonded contribution to avoid having to fall back to CPU on virial steps.
Additionally, if there are any bonded interactions calculated on the CPU, these forces need to be transferred separately for the virial reduction on virial steps.


Related issues

Related to GROMACS - Feature #2890: GPU Halo ExchangeNew

History

#1 Updated by Szilárd Páll about 2 months ago

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