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reaxc/qeq optimization - using kokkos hierarchical parallelism #1496
With this PR, overall performance gain for ReaxC simulation on GPUs is up to ~1.6X and the performance of FixQEqReaxKokkosComputeHFunctor method is 5-12X.
Tagging @stanmoore1 for review.
I agree. With single-source performance portability as the primary motivation, I resisted from any GPU specific optimizations. If its an option you don't mind considering it then I will keep that in mind for future contributions.