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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 5 months ago. Updated 4 months 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

Associated revisions

Revision d061dec5 (diff)
Added by Artem Zhmurov 2 months ago

CUDA version of Leap-Frog integrator with basic tests

Part of the GPU-only loop. Curent version is as a stand-alone module,
with its own coordinate, velocities and forces data management.
To activate, set environment variable GMX_INTEGRATE_GPU.

Limitations:

-- Only basic Leap-Frog is implemented.
-- No temperature control.
-- No pressure control.

Refs #2816, #2887

Change-Id: I439d7f5fd4f69a17ca7aaa412e242ce5e3aa5dbd

History

#1 Updated by Artem Zhmurov 5 months ago

#2 Updated by Artem Zhmurov 4 months ago

#3 Updated by Artem Zhmurov 4 months ago

  • Description updated (diff)

#4 Updated by Artem Zhmurov 4 months ago

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

#5 Updated by Artem Zhmurov 4 months ago

  • Description updated (diff)

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