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Error out when per-atom stress is requested for USER-INTEL styles #1391

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merged 3 commits into from Mar 28, 2019

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akohlmey commented Mar 28, 2019

Summary

The styles in the USER-INTEL package do not support tallying per-atom stress and quietly return 0.0. This PR adds a check for it and aborts the calculation instead.

Related Issues

closes #1389

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

yes.

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 or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • Suitable new documentation files and/or updates to the existing docs are included
  • The added/updated documentation is integrated and tested with the documentation build system
  • The feature has been verified to work with the conventional build system
  • The feature has been verified to work with the CMake based build system
  • A package specific README file has been included or updated
  • One or more example input decks are included

@akohlmey akohlmey added the bugfix label Mar 28, 2019

@akohlmey akohlmey added this to the Stable Release Spring 2019 milestone Mar 28, 2019

@akohlmey akohlmey self-assigned this Mar 28, 2019

@akohlmey akohlmey requested review from sjplimp and stanmoore1 Mar 28, 2019

@akohlmey akohlmey merged commit d71d12d into lammps:master Mar 28, 2019

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@akohlmey akohlmey deleted the akohlmey:more-small-changes branch Mar 28, 2019

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