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Proceedings of the 2001 ACM/IEEE conference on Supercomputing
An 8.61 Tflop/s Molecular Dynamics Simulation for NaCl with a Special-Purpose Computer: MDM
Denver, Colorado
November 10-November 16
ISBN: 1-58113-293-X
| ASCII Text | x | ||
| Tetsu Narumi, Atsushi Kawai, Takahiro Koishi, "An 8.61 Tflop/s Molecular Dynamics Simulation for NaCl with a Special-Purpose Computer: MDM," SC Conference, pp. 11, Proceedings of the 2001 ACM/IEEE conference on Supercomputing, 2001. | |||
| BibTex | x | ||
| @article{ 10.1109/SC.2001.10022, author = {Tetsu Narumi and Atsushi Kawai and Takahiro Koishi}, title = {An 8.61 Tflop/s Molecular Dynamics Simulation for NaCl with a Special-Purpose Computer: MDM}, journal ={SC Conference}, volume = {0}, year = {2001}, isbn = {1-58113-293-X}, pages = {11}, doi = {http://doi.ieeecomputersociety.org/10.1109/SC.2001.10022}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, } | |||
| RefWorks Procite/RefMan/Endnote | x | ||
| TY - CONF JO - SC Conference TI - An 8.61 Tflop/s Molecular Dynamics Simulation for NaCl with a Special-Purpose Computer: MDM SN - 1-58113-293-X SP EP A1 - Tetsu Narumi, A1 - Atsushi Kawai, A1 - Takahiro Koishi, PY - 2001 KW - molecular dynamics simulation KW - special-purpose computer KW - Ewald method VL - 0 JA - SC Conference ER - | |||
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/SC.2001.10022
We performed molecular dynamics (MD) simulation of 33 million pairs of NaCl ions with the Ewald summation and obtained a calculation speed of 8.61 Tflop/s. In this calculation we used a special-purpose computer, MDM, which we have developed for the calculations of the Coulomb and van der Waals forces. The MDM enabled us to perform large scale MD simulations without truncating the Coulomb force. It is composed of MDGRAPE-2, WINE-2 and a host computer. MDGRAPE-2 accelerates the calculation for real-space part of the Coulomb and van der Waals forces. WINE-2 accelerates the calculation for wavenumber-space part of the Coulomb force. The host computer performs other calculations. With the completed MDM system we performed an MD simulation similar to what was the basis of our SC2000 submission for a Gordon Bell prize. With this large scale MD simulation, we can dramatically decrease the fluctuation of the temperature less than 0.1 Kelvin.
Index Terms:
molecular dynamics simulation, special-purpose computer, Ewald method
Citation:
Tetsu Narumi, Atsushi Kawai, Takahiro Koishi, "An 8.61 Tflop/s Molecular Dynamics Simulation for NaCl with a Special-Purpose Computer: MDM," sc, pp.11, Proceedings of the 2001 ACM/IEEE conference on Supercomputing, 2001
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