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Patch of class2 dihedral in OMP and Kokkos #1784

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merged 5 commits into from Dec 1, 2019
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LucienPan0903 commented Nov 21, 2019

Summary

Path of class2 dihedral in OMP and KOKKOS

Related Issues

Additional patch of dihedral class2 in OMP and KOKKOS to eliminate the NAN problem when two bonds are nearly parallel.

Author(s)

Lucien Pan

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

Implementation Notes

Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected

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  • The feature or features in this pull request is complete
  • Licensing information is complete
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  • 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
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akohlmey commented Nov 21, 2019

@LucienPan0903 It looks like your KOKKOS code is not compiling. You can see details in the Jenkins output

Since the costh12 costh13 costh13 and costh0 are declared as const,
a hack using const_cast is used to work around this.
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LucienPan0903 commented Nov 21, 2019

Hi Akohlmey, Sorry I did not compile the KOKKOS package in the last commit, I have fixed this problem. Please help review it.

Since the costh12, costh13, costh23 and c0 are declared as const,
a hack using const_cast is used to work around this.
@akohlmey akohlmey self-assigned this Nov 22, 2019
@akohlmey akohlmey requested a review from sjplimp Nov 25, 2019
@akohlmey akohlmey assigned stanmoore1 and unassigned akohlmey Nov 27, 2019
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stanmoore1 left a comment

I think the Kokkos code should be the same as the USER-OMP.

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stanmoore1 commented Nov 27, 2019

In order words you can just remove the const as necessary.

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LucienPan0903 commented Nov 27, 2019

I have committed the patch which removes the "const".

@stanmoore1 stanmoore1 assigned akohlmey and unassigned stanmoore1 Nov 27, 2019
@akohlmey akohlmey assigned rbberger and unassigned akohlmey Nov 27, 2019
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akohlmey left a comment

Changes to USER-OMP are ok.

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akohlmey commented Nov 27, 2019

assigned to @rbberger as he will look after the LAMMPS github project for the next three weeks since i will have limited availability.

@rbberger rbberger merged commit c5fc920 into lammps:master Dec 1, 2019
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