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Feature #2886

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

CUDA version of SETTLE

Added by Artem Zhmurov about 2 months ago. Updated about 1 month ago.

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

Initial implementation that works as a separate instance, i.e. is be able to copy coordinates and velocities to and from GPU, handle PBC, compute virial. The infrastructure that maintains coordinates, velocities and PBC is temporary and will be removed when it is integrated with other parts of the GPU-only loop. GPU version is enabled by setting the environment variable "GMX_SETTLE_GPU".

TODO:
  • Stand-alone module that is enabled using environment variables.
  • A version of algorithm for derivatives.
  • Unify virial reduction with LINCS
  • Unify SettleParameters and their initialization with CPU version
  • Better integration with CPU version (e.g. checks for input consistency)
  • Better tests
  • FEP

Current version: https://gerrit.gromacs.org/#/c/9244/


Related issues

Related to GROMACS - Feature #2885: CUDA version of LINCSNew
Related to GROMACS - Feature #2887: CUDA version of Leap Frog algorithmNew
Related to GROMACS - Feature #2888: CUDA Update and Constraints moduleNew

History

#1 Updated by Artem Zhmurov about 2 months ago

#2 Updated by Artem Zhmurov about 1 month ago

  • Description updated (diff)

#3 Updated by Artem Zhmurov about 1 month ago

  • Related to Feature #2887: CUDA version of Leap Frog algorithm added

#4 Updated by Artem Zhmurov about 1 month ago

  • Related to Feature #2888: CUDA Update and Constraints module added

#5 Updated by Artem Zhmurov about 1 month ago

  • Description updated (diff)

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