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Task #3064

add test for perturbed bonded forces

Added by Berk Hess 11 months ago. Updated 7 months ago.

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

We do not catch bugs where a (forces-only) bonded kernel compute forces with the A-state parameters instead of the correct lambda dependent values.

Associated revisions

Revision 1e3bd57a (diff)
Added by Berk Hess 11 months ago

Fix perturbed bonded bug

Recent commit 0c26c550 allowed perturbed bonded interactions to use
SIMD kernels that only used the A-state parameters.

TODO: Add tests that catch this, refs #3064

Change-Id: I6e03d55f1431e007a9d7d85e1b32151340765b42

History

#1 Updated by Paul Bauer 7 months ago

  • Target version changed from 2020 to 2021

should be done in 2021

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