USER-CGDNA: Introduced ellipsoid pointer in quaternion data access #2507
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Summary
This fixes a bug in the access to quaternion data that caused issues in the master branch and stable release from 29th Oct 2020 when load balancing is enabled. Instead of the bare atom index we use now the ellipsoid pointer to access the bonus data.
Related Issue(s)
None. All related issues have been already closed.
Author(s)
Oliver Henrich
Department of Physics
University of Strathclyde
Glasgow, UK
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Backward Compatibility
Backward compatibility of input files is fully retained.
Implementation Notes
We extended the relevant lines to use ellipsoid[i] instead of the bare index i. Tests were run with and without load balancing and raw quaternion data was printed off and the results were verified.
Post Submission Checklist