Abstract
In molecular-dynamics simulations for the long-range Coulomb interaction, a great deal of effort is devoted to reducing the computational complexity of the usual N2 operations in the direct calculation. For bulk systems, we have designed a parallel algorithm based on the domain-decomposition strategy for the Ewald summation. The performance of the algorithm is evaluated on the in-house iPSC/860 system. We find that this algorithm reduces the computational complexity to O(N). For a 64,000-particle plasma in three dimension, the execution time on an 8-node system is 27.4 sec per MD time step. The interprocessor communication is a small fraction of the total execution time. We find linear speedups and a parallel efficiency of 0.85. For comparison, parallel algorithms are also designed for the Fast Multipole Method (FMM) - a divide and conquer scheme in which the system is divided into cubic subdomains and interactions between distant charged regions are calculated with a truncated multipole expansion. The performance of the FMM on Touchstone Delta machine is discussed.
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References
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, A373 (1980) 27.
A. W. Appel, SIAM J. Sci. Stat. Comput. 6, (1985) 85.
J. Barnes and P. Hut, Nature, 324, No.4, (1986) 446.
G. C. Fox, P. Hipes and J. Salmon, Proceedings of Supercomputing’ 89, (1989) 58.
S. Pfalzner and P. Gibbon, Computer Physics Communication, (1992), in press.
Michael Warren and John Salmon, CSCC Updata, 13, No.3, (1992) 1.
L. Greengard, The Rapid Evaluations of Potential Fields in Particle Systems, ACM 1987 Distinguished Dissertation, The MIT Press
L. Greengard and V. Rokhlin, J. of Computatioal Physics, 73, (1987) 325.
L. Greengard and W. D. Gropp, Parallel Processing for Scientific Computing, G. Rodrigue Ed., SIAM (1989)
L. Greengard, Computers in Physics, Mar/Apr, (1990) 142.
K. E. Schmidt and M. A. Lee, J. of Statistical Physics, 63, 1223, (1991)
F. Zhao and S. L. Johnsson, SIAM J. Sci. Stat. Comput., 12, No.6, (1991) 1420.
R. K. Kalia, S. W. de Leeuw, A. Nakano, and P. Vashishta, SIAM J. Sci. Stat. Comput. (1992) in press.
Acknowledgments
This work was supported in part by NSF Grant No. ASC-9109906. The research was performed in part using the Intel Touchstone Delta system operated by Caltech on behalf of the Concurrent Supercomputing Consortium. Access to this facility was provided by NSF. One of us (R.K.K) would also like to acknowledge support from Exxon Education Foundation.
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Li, W., Kalia, R.K., de Leeuw, S. et al. Parallel Algorithms for Molecular-Dynamics Simulations of Coulombic Systems. MRS Online Proceedings Library 291, 267–272 (1992). https://doi.org/10.1557/PROC-291-267
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DOI: https://doi.org/10.1557/PROC-291-267