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Task #2686

Task #2675: bonded CUDA offload task

add tests for gpu bonded interactions

Added by Szilárd Páll 12 months ago. Updated 10 months ago.

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

In order to support quick testing of the new late-arrival bonded kernel integration, we'd benefit from mdrun-tests of bonded interactions and/or end-to-end tests with:
- only offload-supported bonded interactions
- supported and unsupported (including perturbed)


Related issues

Related to GROMACS - Feature #2034: Unit tests for bonded forcesNew

History

#1 Updated by Mark Abraham 12 months ago

I think this will be fine, there's already e.g. alanine dipeptide in vacuo and solvent, and there's a nonanol (in vacuo?) for free-energy rerun that will be straightforward to have work.

#2 Updated by Mark Abraham 11 months ago

  • Target version changed from 2019-beta1 to 2019-beta2

#3 Updated by Paul Bauer 11 months ago

  • Target version changed from 2019-beta2 to 2019-beta3

Nothing has happened so far, re-targeted for beta3

#4 Updated by Mark Abraham 10 months ago

There are also bonded interaction unit tests that David wrote, but we'd need to write quite a bit of glue code for the test binary to be GPU aware and to do data transfer and kernel launch. That probably makes more sense after we've worked on the GPU infrastructure a bit more.

#5 Updated by Mark Abraham 10 months ago

  • Target version changed from 2019-beta3 to 2019

This target should be reconsidered later

#6 Updated by Mark Abraham 10 months ago

  • Subject changed from ensure that mrun unit tests cover bonded offload use-cases to add tests for gpu bonded interactions
  • Target version changed from 2019 to 2020

There are already some bonded unit tests that David wrote, these can probably be built upon

#7 Updated by Szilárd Páll 9 months ago

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