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  • The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations
    Borštnik, Urban ...
    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.
    Source: Journal of computational chemistry. - ISSN 0192-8651 (Vol. 32, issue 14, 2011, str. 3005-3013)
    Type of material - article, component part
    Publish date - 2011
    Language - english
    COBISS.SI-ID - 4728602
    DOI

source: Journal of computational chemistry. - ISSN 0192-8651 (Vol. 32, issue 14, 2011, str. 3005-3013)
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