Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: SIMD Vectorization for the Lennard-Jones Potential with AVX2 and AVX-512
  instructions   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. We find that the Array of Structures (AoS) with padding exhibits
better performance than Structure of Arrays (SoA) with appropriate
vectorization and optimizations. In particular, AoS with 512-bit width exhibits
the best performance among the architectures. While the difference in
performance between AoS and SoA is significant for the vectorization with AVX2,
that with AVX-512 is minor. The effect of other optimization techniques, such
as software pipelining together with vectorization, is also discussed. We
present results for benchmarks on three CPU architectures: Intel Haswell (HSW),
Knights Landing (KNL), and Skylake (SKL). The performance gains by
vectorization are about 42\% on HSW compared with the code optimized without
vectorization. On KNL, the hand-vectorized codes exhibit 34\% better
performance than the codes vectorized automatically by the Intel compiler. On
SKL, the code vectorized with AVX2 exhibits slightly better performance than
that with vectorized AVX-512.

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The categories of this paper are: astro-ph
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The categories of this paper are: econ
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The categories of this paper are: bayes-an
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The categories of this paper are: cond-mat
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The categories of this paper are: comp-gas
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The categories of this paper are: supr-con
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The categories of this paper are: physics
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The categories of this paper are: alg-geom
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The categories of this paper are: solv-int
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The categories of this paper are: hep-th
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The categories of this paper are: ao-sci
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The categories of this paper are: adap-org
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The categories of this paper are: chao-dyn
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The categories of this paper are: nucl-ex
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The categories of this paper are: q-alg
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The categories of this paper are: acc-phys