A fast algorithm for particle simulations
Journal of Computational Physics
Fast potential theory. II: Layer potentials and discrete sums
Journal of Computational Physics
1.34 Tflops molecular dynamics simulation for NaCl with a special-purpose computer: MDM
Proceedings of the 2000 ACM/IEEE conference on Supercomputing
Scalable algorithms for molecular dynamics simulations on commodity clusters
Proceedings of the 2006 ACM/IEEE conference on Supercomputing
Proceedings of the 2006 ACM/IEEE conference on Supercomputing
Progress towards petascale applications in biology: status in 2006
Euro-Par'06 Proceedings of the CoreGRID 2006, UNICORE Summit 2006, Petascale Computational Biology and Bioinformatics conference on Parallel processing
Performance and cost effectiveness of a cluster of workstations and MD-GRAPE 2 for MD simulations
ISPDC'03 Proceedings of the Second international conference on Parallel and distributed computing
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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.