Abstract
In the paper we present a simple dynamic load-balancing procedure applied in short-range 12/6 Lennard-Jones molecular dynamics (MD) simulation on clusters of computers. For study fluid and mixtures in microcapillaries or growth of optical fibres, the computational box is arranged as a long cylinder.
First, simulation of the cluster load has been used for tests of several load-balancing procedures. Then the chesen procedure has been applied in the MD algorithm executed on heterogeneous clusters of workstations during standard load.
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References
Y.D. Cheng, “A survey of parallel programming languages and tools”, Report RND-93-005, NASA Ames Research Center, March 1993.
V.S. Sunderam, “PVM: a framework for parallel distributed computing”, Concurrency: Practice and Experience, 2 (1990) 315–339.
A. Geist, A. Beguelin, J. Dongarra, W. Jiang, R. Manchek, and V. Sunderam, “PVM 3.0 users' guide and reference manual”, ORNL/TM-12187 (February 1993).
G. Richelli, “The PVMe user guide AIX 3.2 version”, July 27, 1992, IBM Rome.
“Express v3.0 Introductory Guide”, “Express v3.0 Operational Manual”, ParaSoft Corp., Pasadena (1990).
N.J. Carriero and D.H. Gelernter, “Linda in context”, Comm. ACM 32 (1989) 444–458
R. Bjornson, C. Kolb, and A. Sherman, “Ray Tracing with Network Linda”, SIAM News, 24 1 (1991)
D.F. Sitting, M.A. Shifman, P. Nadkarni and P.L. Miller, “Parallel computation for medicine and biology: Applications of Linda at Yale University”, Int.J.Supercomputer Applications, 6 2 (1992) 147–163.
Butler, R., and Lusk, E., “User's guide to the p4 programming system”, Argonne National Laboratory, ANL-92/17, October 1992.
Dongarra, J., Hempel, R., Hey, A.J.G., Walker, D.W., “A proposal for a user-level, message passing interface in a distributed memory environment”, June 1993, ORNL/TM-12231.
J.M.D. MacElroy and S.-H. Suh, “Computer simulation of moderately dense hard-sphere fluids and mixtures in microcapillaries” Mol. Phys., 60, 2 (1987) 475.
U. Heinbuch and J. Fischer, “Liquid argon in cylindrical carbon pore: molecular dynamics and Born-Green-Yvon results”, Chem Phys. Lett., 135, 6 (1987) 587.
A.M. Ferrenberg and M.J.P. Nijmeijer, “A parallel molecular dynamics algorithm for simulation of the growth of optical fibres”, paper presented at 1993 PVM Users' Group Meeting, Knoxville, May 10–11, 1993.
J. Mościński, J. Kitowski, Z.A. Rycerz and P.W.M. Jacobs, “A vectorized algorithm on the ETA 10-P for molecular dynamics simulation of large number of particles confined in a long cylinder”, Comput. Phys. Commun., 54 (1989) 47.
J. Kitowski and J. Moscinski, “Microcomputers against Supercomputers? — On the geometric partition of the computational box for vectorized MD algorithms”, Mol. Simul., 8 (1992) 305–319.
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© 1994 Springer-Verlag Berlin Heidelberg
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Boryczko, K., Kitowski, J., Mościński, J. (1994). Load-balancing procedure for distributed short-range molecular dynamics. In: Dongarra, J., Waśniewski, J. (eds) Parallel Scientific Computing. PARA 1994. Lecture Notes in Computer Science, vol 879. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0030140
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DOI: https://doi.org/10.1007/BFb0030140
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