1.34 Tflops molecular dynamics simulation for NaCl with a special-purpose computer: MDM

Authors:
Tetsu Narumi;Ryutaro Susukita;Takahiro Koishi;Kenji Yasuoka;Hideaki Furusawa;Atsushi Kawai;Toshikazu Ebisuzaki
Affiliations:
Computational Science Division, Advanced Computing Center, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan;Computational Science Division, Advanced Computing Center, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan;Computational Science Division, Advanced Computing Center, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan;Department of Mechanical Engneering, Keio University;Computational Science Division, Advanced Computing Center, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan;Computational Science Division, Advanced Computing Center, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan;Computational Science Division, Advanced Computing Center, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan
Venue:
Proceedings of the 2000 ACM/IEEE conference on Supercomputing
Year:
2000

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Abstract

We performed molecular dynamics (MD) simulation of 9 million pairs of NaCl ions with the Ewald summation and obtained a calculation speed of 1.34 Tflops. In this calculation we used a special-purpose computer, MDM, which we are developing for the calculations of the Coulomb and van der Waals forces. The MDM enabled us to perform large-scale MD simulations withouttruncating the Coulomb force. It is composed of WINE-2, MDGRAPE-2 and a host computer. WINE-2 accelerates the calculation for wavenumber-space part of the Coulomb force, while MDGRAPE-2 accelerates the calculation for real-space part of the Coulomb and van der Waals forces. The host computer performs other calculations. We performed MD simulation with the early version of the MDM system: 45 Tflops of WINE-2 and 1 Tflops of MDGRAPE-2. The peak performance of the final MDM system will reach 75 Tflops in total by the end of the year 2000.