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Bug #3182

Feature #2816: GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication

Feature #2888: CUDA Update and Constraints module

pressure coupling buggy with GPU update

Added by Szilárd Páll about 1 month ago. Updated 8 days ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
6ecc09b00ff348aeafb9a230ad0b694907de4902
Affected version:
Difficulty:
uncategorized
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Description

Pressure coupling is implemented, but buggy due to missing coordinate D2H and H2d and well as PBC reinitialization.

Associated revisions

Revision b6d20dbb (diff)
Added by Berk Hess about 1 month ago

Disable pressure coupling with GPU update

Refs #3182

Change-Id: I7752298a89f7069ae65e198af0c02dad153b4bf0

Revision c18a7c9a (diff)
Added by Artem Zhmurov 8 days ago

Fix pressure coupling with GPU update

This fixes the pressure coupling Parrinello-Rahman and
Berendsen schemes when Update is offloaded to the GPU.
The coordinate scaling is performed on GPU. The PBC
data is also copied to device when periodic box is
updated by the pressure coupling.

Fixes #3182.

Change-Id: I57226c9f0fa249cb018d38b653a6ecb3ffd9c7c2

History

#2 Updated by Artem Zhmurov 8 days ago

  • Status changed from New to Resolved

#3 Updated by Szilárd Páll 8 days ago

  • Assignee set to Artem Zhmurov
  • Target version set to 2020-beta3

#4 Updated by Szilárd Páll 8 days ago

  • Status changed from Resolved to Closed

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