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Task #3062

add twin cut-off mdrun test

Added by Szilárd Páll 3 months ago.

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

The twin cut-off (rvdw!=rcoulomb) case needs coverage.

Associated revisions

Revision a5409af7 (diff)
Added by Berk Hess 3 months ago

Fix incorrect rvdw on GPU with rvdw<rcoulomb

When rvdw < rcoulomb was set in the mdp file, rvdw would initially
be set to rcoulomb on the GPU. With default mdrun settings,
the correct rvdw would be set after 2*nstlist steps by PME tuning.

TODO: Add an mdrun test case with rvdw<rcoulomb, refs #3062

Fixes #3056

Change-Id: I7243f27e75e46adedd668822dcd6b9045ef98a3f

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