Load Balancing in Parallel Molecular Dynamics

International Symposium on Solving Irregularly Structured Problems in Parallel 1998

Pulication Type: Paper

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Abstract

Implementing a parallel molecular dynamics as a parallel application presents some unique load balancing challenges. Non-uniform distribution of atoms in space, along with the need to avoid symmetric redundant computations, produces a highly irregular computational load. Scalability and efficiency considerations produce further irregularity. Also, as the simulation evolves, the movement of atoms causes changes in the load distributions. This paper describes the use of an object-based, measurement-based load balancing strategy for a parallel molecular dynamics application, and its impact on performance.

Research Areas

Text Ref

L. V. Kale and Milind Bhandarkar and Robert Brunner, "Load Balancing in 
Parallel Molecular Dynamics", Fifth International Symposium on Solving 
Irregularly Structured Problems in Parallel, Lecture Notes in Computer Science,
vol. 1457, 1998, pp. 251--261.

BibTex

@inproceedings{NamdIrregular98,
  author =       "L. V. Kal\'e and Milind Bhandarkar and Robert Brunner",
  title =        "Load Balancing in Parallel Molecular Dynamics",
  booktitle =	 "Fifth International Symposium on Solving Irregularly
		  Structured Problems in Parallel",
  series =      "Lecture Notes in Computer Science",
  volume =       "1457",
  pages =        "251--261",
  year =         "1998",
  coden =        "LNCSD9",
  ISSN =         "0302-9743",
  bibdate =      "Sat Oct 10 14:40:24 MDT 1998",
  acknowledgement = ack-nhfb,
}