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Fix gjf bugs #1725

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merged 6 commits into from Oct 15, 2019

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@charlessievers
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charlessievers commented Oct 15, 2019

Summary

Updated examples/gjf/vhalf and vfull, corrected syntax in src/fix_langevin.cpp, fixed vfull bug (independent of tallyflag), bug fix reflected in fix_langevin_kokkos as well

Related Issues

fixes #1715

Author(s)

Charles Sievers

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

Fix langevin gjf vfull option replaces Fix langevin gjf yes with improved implementation to obtain correct gjf onsite velocities

Implementation Notes

Bug fix uses additional flag (osflag) which makes use of flangevin member but does not require computation of tally's virial step

Post Submission Checklist

Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply

  • The feature has been verified to work with the CMake based build system

Further Information, Files, and Links

Bug was shown to be fixed with preexisting check that was used for PR #1673. Unfortunately the check was not run after changes were made during PR #1673

@charlessievers charlessievers requested a review from stanmoore1 as a code owner Oct 15, 2019
@akohlmey akohlmey self-assigned this Oct 15, 2019
@akohlmey akohlmey added the bugfix label Oct 15, 2019
akohlmey added 2 commits Oct 15, 2019
@akohlmey akohlmey requested review from athomps and sjplimp Oct 15, 2019
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athomps left a comment

I approve

@akohlmey akohlmey merged commit 6b0aba9 into lammps:master Oct 15, 2019
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@akohlmey akohlmey referenced this pull request Oct 16, 2019
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