Project

General

Profile

Bug #1379

mdrun gives error "lost particles" when long bonded interaction and domain decomposition

Added by Berk Hess almost 6 years ago. Updated almost 6 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

When using domain decomposition, the Verlet cut-off scheme and bonded interaction which involve distance longer than the non-bonded cut-off distance, the inconsistency error "Lost particles while sorting" can appear.


Related issues

Has duplicate GROMACS - Bug #1378: Problem with interactions longer than pair-list range with NBNxN kernelsClosed11/08/2013

Associated revisions

Revision d49889d2 (diff)
Added by Berk Hess almost 6 years ago

fix nbnxn atom sorting with distant bondeds

Atoms communicated for bonded interactions can be beyond the non-local
search grid. Only a single cell extra was accounted for, which could
give inconsistency errors. Now any distance is handled correctly.
Fixes #1379

Change-Id: I7b12efeeab4074f2b356c0d0739105ce38371901

History

#1 Updated by Berk Hess almost 6 years ago

  • Status changed from New to Resolved
  • % Done changed from 0 to 100

#2 Updated by Rossen Apostolov almost 6 years ago

  • Status changed from Resolved to Closed

Also available in: Atom PDF