**Dynamic load balancing for short-range parallel molecular dynamics
simulations**

ZY Mo and JL Zhang and QD Cai, INTERNATIONAL JOURNAL OF COMPUTER MATHEMATICS, 79, 165-177 (2002).

DOI: 10.1080/0020716029004810

The iterative Multilevel Averaging Weight (MAW) algorithm presented in
paper **1** is modified to solve the dynamic load imbalance problems
arising from the two-dimensional short-range parallel molecular dynamics
simulations in this paper. Firstly, five types of load balancing models
are given which allows detailed studies of the algorithm. In particular,
it shows that for strip decomposition, the number of iteration needs for
the system to converge from an initially unbalanced state to a well
balanced state is bounded by 2logP, where P is the number of processors.
This result can permit the algorithm to efficiently track fluctuations
in the molecular density as the simulation progresses, and is much
better than that of the Cellular Automaton Diffusion (CAD) scheme
presented in paper **2**. Secondly, we apply MAW algorithm to solve the
load imbalance problem in the parallel molecular dynamics simulation for
higher speed wall collisions. At last, the numerical experimental
results and parallel computing performance with MPI-1.2 under a PC-
Cluster consists of 64 Pentium-III 500 MHz nodes connected by 100 Mbps
switches are given in this paper.

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