Abstract
This report compares the performance of the DL_POLY general-purpose molecular dynamics simulation package on the LIT JINR computing cluster CICC with various communication systems. The comparison involved two cluster architectures: Gigabit Ethernet and InfiniBand technologies, respectively. The code performance tests include some comparison of the CICC cluster with the special-purpose computer MDGRAPE-3 developed at RIKEN for a high-speed acceleration of the MD (molecular dynamics) without a fixed cutoff. The DL_POLY benchmark covers a set of typical MD system simulations detailed below.
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Dushanov, E., Kholmurodov, K., Aru, G. et al. JINR CICC in computational chemistry and nanotechnology problems: DL_POLY performance for different communication architectures. Phys. Part. Nuclei Lett. 6, 251–259 (2009). https://doi.org/10.1134/S154747710903011X
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DOI: https://doi.org/10.1134/S154747710903011X