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Bug #2613

Pairlist buffer set incorrectly with BD

Added by Berk Hess about 1 year ago. Updated about 1 year ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
core library
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

The Verlet list buffer estimation uses incorrect masses for constrained particles and vsites with BD and bd_fric > 0.
This results in incorrect buffer sizes and usually a too small buffer for typical atomistic simulations with constraints.

Associated revisions

Revision de5aaa57 (diff)
Added by Berk Hess about 1 year ago

Fix Verlet buffer estimate with BD

With BD and bd_fric>0, the masses used for estimating the pairlist
buffer based on estimated motion of constrained atoms and virtual
sites were, incorrectly, the actual masses instead of 1.

Fixes #2613

Change-Id: I5378c5f5566ccda28554b5a6c7d7c403228aa794

History

#1 Updated by Gerrit Code Review Bot about 1 year ago

Gerrit received a related patchset '1' for Issue #2613.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2018~I5378c5f5566ccda28554b5a6c7d7c403228aa794
Gerrit URL: https://gerrit.gromacs.org/8195

#2 Updated by Berk Hess about 1 year ago

  • Status changed from In Progress to Fix uploaded

#3 Updated by Berk Hess about 1 year ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Paul Bauer about 1 year ago

  • Status changed from Resolved to Closed

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