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Feature #2887

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

CUDA version of Leap Frog algorithm

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

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

The initial implementation works independently from other parts of the code, which require a temporary infrastructure to hide CUDA-specific types from CPU compiler, manage coordinates, velocities and forces, handle periodic boundary conditions. It is enabled by setting environmental variable "GMX_INTEGRATE_GPU".

TODO:

  • Initial implementation as a stand-alone class.
  • Make sure that all not supported cases exit with error.
  • Temperature control.
  • Pressure control.
Tests:
  • Tests against the exact solution of constant force case.
  • Unify tests with the CPU version.

Current version: https://gerrit.gromacs.org/#/c/9272/


Related issues

Related to GROMACS - Feature #2885: CUDA version of LINCSNew
Related to GROMACS - Feature #2886: CUDA version of SETTLENew
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

#3 Updated by Artem Zhmurov about 1 month ago

  • Description updated (diff)

#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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