SIMD Vectorization for the Lennard-Jones Potential with AVX2 and AVX-512 instructions

13 Jun 2018Hiroshi WatanabeKoh M. Nakagawa

This work describes the SIMD vectorization of the force calculation of the Lennard-Jones potential with Intel AVX2 and AVX-512 instruction sets. Since the force-calculation kernel of the molecular dynamics method involves indirect access to memory, the data layout is one of the most important factors in vectorization... (read more)

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