Collected small changes #3164
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Collected small changes #3164
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…OFs need to be subtracted
sjplimp
approved these changes
Mar 10, 2022
…older this will help configuring and compiling LAMMPS with CUDA support on machines where there is no CUDA driver installed
akohlmey
added
gpu_unit_tests
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Summary
The pull request combines multiple small changes and fixes
Related Issue(s)
This addresses the segfault problems discussed here: https://matsci.org/t/lammps-users-problem-in-simulating-rigid-dumbbell-using-rigid-nvt-small/40879
Author(s)
Axel Kohlmeyer, Temple U
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
No known issues.
Implementation Notes
The following changes and fixes are included:
fix rigid/nvt/smallandfix rigid/npt/smallfrom incorrectly computing the number of DoFs. (in 2d there is only one possible rotation or no rotation if all constituent atoms have the same coordinates which is not supported anyway).Post Submission Checklist