TY - JOUR
T1 - JINR CICC in computational chemistry and nanotechnology problems
T2 - DL_POLY performance for different communication architectures
AU - Dushanov, E.
AU - Kholmurodov, Kh
AU - Aru, G.
AU - Korenkov, V.
AU - Smith, W.
AU - Ohno, Y.
AU - Narumi, T.
AU - Morimoto, G.
AU - Taiji, M.
AU - Yasuoka, K.
N1 - Funding Information:
The aim of the present work is to perform bench-mark simulations on Central Information and Computing Complex (CICC), two LIT JINR computing clusters with the DL_POLY code. DL_POLY is a general-purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith et al. [4, 5]. The Molecular Simulation Group (MSG) at Daresbury Laboratory developed the original package DL_ POLY under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC’s Collaborative Computa- tional Project for the Computer Simulation of Condensed Phases (CCP5). The Natural Environment Research Council through the eMinerals project also supported later developments. The package is the property of the Central Laboratory of the Research Councils.
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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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U2 - 10.1134/S154747710903011X
DO - 10.1134/S154747710903011X
M3 - Article
AN - SCOPUS:66449094986
VL - 6
SP - 251
EP - 259
JO - Physics of Particles and Nuclei Letters
JF - Physics of Particles and Nuclei Letters
SN - 1547-4771
IS - 3
ER -