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. Author manuscript; available in PMC: 2020 Aug 5.
Published in final edited form as: J Comput Chem. 2019 Apr 17;40(21):1919–1930. doi: 10.1002/jcc.25840

Table II.

Calculation time (sec) of neighbor search + real-space nonbonded interaction for 2000 MD steps

Neighbor List Nonbond Total
Algorithm 1 (AoS) 9.95 36.42 46.37
Algorithm 1 (SoA) 6.60 33.71 40.31
Algorithm 2 (AoS) 4.91 102.46 107.37
Algorithm 2 (SoA) 4.15 27.86 32.01