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Bug #2016

DD setup may sometimes use wrong periodic images

Added by Mark Abraham over 4 years ago. Updated about 4 years ago.

Status:
Rejected
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

A user reported at https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2016-July/107511.html a DD setup where a bonded distance of 3.196 nm limited the DD in a simulation cell they reported as " 3.53633, 4.17674, 4.99285." If so, then DD setup could become more flexible about the number of periodic images it considers.

History

#1 Updated by Mark Abraham over 4 years ago

  • Subject changed from DD setup may sometime use wrong periodic images to DD setup may sometimes use wrong periodic images

#2 Updated by Berk Hess about 4 years ago

  • Status changed from New to Rejected

This issue looks unrelated to domain decomposition. It rather looks like some PBC issue in the input coordinates.

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