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LINCS constraint triangle accuracy issue with OpenMP - Redmine #2808

When multiple OpenMP threads are used, LINCS will only apply double the iterations for constraint triangles (which usually only occurs when replacing hydrogens with vsites in CH3/NH3) when the last thread has at least one such triangle.

(from redmine: issue id 2808, created on 2018-12-13 by berkhess, closed on 2018-12-14)

  • Changesets:
    • Revision 46f2b82d by Berk Hess on 2018-12-14T13:23:20Z:
Fix LINCS triangle constraining with OpenMP

LINCS would only apply double the iterations to constraints
in triangles when the last OpenMP task contained at least one such
triangle.

Fixes #2808

Change-Id: I37a3d61c868f60387e536d3db3a4079deb6ae504
  • Revision 23025822 by Berk Hess on 2018-12-14T15:21:46Z:
Fix LINCS triangle constraining with OpenMP

LINCS would only apply double the iterations to constraints
in triangles when the last OpenMP task contained at least one such
triangle.

Fixes #2808

Change-Id: Ia9a402f3ada87dbf73f74eda943b3fa4bfb3559b