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Add optimized version of Kokkos SNAP potential #1571

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merged 3 commits into from Jul 19, 2019

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commented Jul 18, 2019

Summary

Optimize the Kokkos version of pair_style SNAP. Runs over 3x faster on a V100 GPU.

Author(s)

Rahul Gayatri (NERSC), Stan Moore (SNL), Aidan Thompson (SNL), Sarah Anderson (Cray), with collaboration and discussions with Evan Weinberg (NVIDIA). This work was done as part of the NERSC NESAP program and the OLCF/NERSC GPU Hackathon.

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 stanmoore1 self-assigned this Jul 18, 2019

@stanmoore1 stanmoore1 requested review from athomps and sjplimp Jul 18, 2019

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commented Jul 19, 2019

This gives an internal compiler error with GCC versions 5.3.0, and 6.1.0 and a different error with 5.1.0. It compiles fine with 4.9.3 and 6.4.0.

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commented Jul 19, 2019

With the workaround it now compiles with GCC 5.3.0 and 6.1.0. It still fails with GCC 5.1.0, but it isn't an ICE, it says sorry, unimplemented: non-trivial designated initializers not supported.

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commented Jul 19, 2019

This is clearly a compiler bug in GCC 5.1.0 and I don't see an easy workaround, so my vote is to let it be.

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commented Jul 19, 2019

Kokkos regression tests are running, and I'm doing final correctness tests now.

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commented Jul 19, 2019

Kokkos regression tests passed.

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commented Jul 19, 2019

As far as I can tell, everything is working correctly.

@stanmoore1 stanmoore1 assigned akohlmey and unassigned stanmoore1 Jul 19, 2019

@stanmoore1 stanmoore1 requested a review from akohlmey Jul 19, 2019

@akohlmey akohlmey merged commit d52540e into lammps:master Jul 19, 2019

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