A load-balancing force decomposition scheme for parallel simulation of chemical dynamics with multiple inter-atomic force models

Yu Zhuang, R. Rajagopalan, William L. Hase, Upakarasamy Lourderaj

Research output: Contribution to conferencePaperpeer-review

1 Scopus citations

Abstract

Force evaluation is the most computationally intensive part in a chemical dynamics simulation, and hence most parallel simulation algorithms choose the force calculation as the main target for parallelization. The majority of existing parallel algorithms assume a uniform force-evaluation cost for all atom pairs. For dynamics with considerable bonded interactions, different evaluation formulas are usually used for forces between different atom pairs, and this complicates the load balancing for the simulation of chemical dynamics on parallel computers. In this paper, we present a load-balancing scheme that takes into account differences of inter-atomic force models for different atom pairs. By considering different force models, the load partitioning of our algorithm can effectively handle the differences in computation costs for calculating different inter-atomic interactions when atom-tailored force models are used for different atom pairs, which is usually the case for bonded interactions. A parallel simulation algorithm for bonded-interaction-dominated dynamics was developed that employs the load partitioning scheme, and the algorithm was implemented and tested on different ensembles of atoms, and produced good performances for the testing problems.

Original languageEnglish
Pages15-19
Number of pages5
DOIs
StatePublished - 2013
Event2013 16th IEEE International Conference on Computational Science and Engineering, CSE 2013 - Sydney, NSW, Australia
Duration: Dec 3 2013Dec 5 2013

Conference

Conference2013 16th IEEE International Conference on Computational Science and Engineering, CSE 2013
Country/TerritoryAustralia
CitySydney, NSW
Period12/3/1312/5/13

Keywords

  • Force decomposition
  • Inter-atomic force calculation
  • Load balancing

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