Optimize performance of create_atoms for large boxes and small regions #1279
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Purpose
Use a region's bounding box information (if available) to limit the grid points to evaluate for creating atoms. This should result in speedups when the box is much larger than the region.
Also add a heuristic warning in case create_atoms will take minutes or longer. Not very accurate, but order of magnitude should be sufficient.
Author(s)
Axel Kohlmeyer (Temple U)
Backward Compatibility
yes.
Implementation Notes
Inner loop speed is based on some empirical testing.
Post Submission Checklist
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Further Information, Files, and Links
Addresses the issue reported in this e-mail thread on lammps-users