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The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations
Author(s) -
Borštnik Urban,
Miller Benjamin T.,
Brooks Bernard R.,
Janežič Dušanka
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21882
Subject(s) - diagonal , molecular dynamics , computer science , decomposition , dynamics (music) , parallel computing , statistical physics , computational science , physics , mathematics , geometry , chemistry , quantum mechanics , acoustics , organic chemistry
Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed‐diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load‐balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011