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Parallel Algorithms for Molecular-Dynamics Simulations of Coulombic Systems

Published online by Cambridge University Press:  01 January 1992

Wei Li,
Rajiv K. Kalia,
Simon De Leeuw,
Aiichiro Nakano,
Donald Greenwell and
Priya Vashishta
Wei Li
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Simon De Leeuw
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Donald Greenwell
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
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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.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992, 267
Copyright
Copyright © Materials Research Society 1993

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References

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