A thread-level parallelization of pairwise additive potential and force calculations suitable for current many-core architectures |
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Authors: | Yoshimichi Andoh Soichiro Suzuki Satoshi Ohshima Tatsuya Sakashita Masao Ogino Takahiro Katagiri Noriyuki Yoshii Susumu Okazaki |
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Affiliation: | 1.Center for Computational Science, Graduate School of Engineering,Nagoya University,Nagoya,Japan;2.RIKEN Advanced Institute for Computational Science,Kobe,Japan;3.Information Technology Center,The University of Tokyo,Tokyo,Japan;4.Department of Materials Chemistry,Nagoya University,Nagoya,Japan;5.Information Technology Center,Nagoya University,Nagoya,Japan |
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Abstract: | In molecular dynamics (MD) simulations, calculations of potentials and their derivatives by coordinate, i.e., forces, in a pairwise additive manner such as the Lennard–Jones interactions and a short-range part of the Coulombic interactions form the main part of arithmetic operations. It is essential to achieve high thread-level parallelization efficiency of these pairwise additive calculations of potentials and forces to use current supercomputers with many-core architectures effectively. In this paper, we propose four new thread-level parallelization algorithms for the pairwise additive potential and force calculations. We implement the four codes in a MD calculation code based on the fast multipole method. Performance benchmarks were taken on the FX100 supercomputer and Intel Xeon Phi coprocessor. The code succeeds in achieving high thread-level parallelization efficiency with 32 threads on the FX100 and up to 60 threads on the Xeon Phi. |
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