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Feature #3162

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

Feature #2888: CUDA Update and Constraints module

Add virtual site support to GPU version of update-constraints.

Added by Artem Zhmurov about 1 month ago. Updated 30 days ago.

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

The virtual sites require forces to be distributed among normal atoms. Hence, all forces has to be copied to the host on every step if vsites are on. Since this defeats the purpose of offloading all computations to the device and introduces additional logical expressions into the main MD loop, the vsite support is removed. Consider moving force redistribution for virtual sites to the device so that no extra copy will be needed.

Gerrit patch with the vsite support: https://gerrit.gromacs.org/#/c/gromacs/+/13781/
Gerrit patch that removes the support: https://gerrit.gromacs.org/#/c/gromacs/+/13799/

History

#1 Updated by Artem Zhmurov about 1 month ago

  • Description updated (diff)

#2 Updated by Artem Zhmurov 30 days ago

  • Parent task changed from #2816 to #2888

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