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Port Recent SNAP changes to Kokkos #1540

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merged 12 commits into from Jul 1, 2019

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commented Jun 26, 2019

Summary

Port the changes to the SNAP potential in #1507 to Kokkos. Also removed redundant computation of ulist in compute_duarray(). Gives about 1.6x speedup on a V100 GPU.

Author(s)

Stan Moore (SNL)

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 issues.

stanmoore1 added some commits Jun 25, 2019

@stanmoore1 stanmoore1 requested a review from athomps Jun 28, 2019

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Are u_list_r and u_list_i still used anywhere? Would it make sense to get rid of them completely?

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commented Jun 28, 2019

@athomps they are still used as temporary variables in compute_uarray() but we could just get rid of them.

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commented Jun 28, 2019

Yes, I think it would be good to get rid of them entirely.

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Nice work. I approve. We should get rid of ulist_r and ulist_i entirely at some point.

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commented Jun 28, 2019

@athomps OK will do.

@stanmoore1 stanmoore1 force-pushed the stanmoore1:kk_snap branch from 04a6664 to 61a7730 Jul 1, 2019

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commented Jul 1, 2019

@athomps I got rid of ulist_r and ulist_i entirely.

@stanmoore1 stanmoore1 assigned akohlmey and unassigned stanmoore1 Jul 1, 2019

@stanmoore1 stanmoore1 requested a review from akohlmey Jul 1, 2019

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athomps approved these changes Jul 1, 2019

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I approve

@akohlmey akohlmey merged commit f7329c0 into lammps:master Jul 1, 2019

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