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16th Symposium on Computer Architecture and High Performance Computing (SBAC-PAD'04)
A Parallel Engine for Graphical Interactive Molecular Dynamics Simulations
Foz do Igua?u, PR - Brazil
October 27-October 29
ISBN: 0-7695-2240-8
Eduardo Rocha Rodrigues, Brazilian Institute for Space Research (INPE)
Airam Jonatas Preto, Brazilian Institute for Space Research (INPE)
Stephan Stephany, Brazilian Institute for Space Research (INPE)
The current work proposes a parallel implementation for interactive molecular dynamics simulations (MD). The interactive capability is modeled by finite automata that are executed in the processing nodes. Any interaction implies in a communication between the user interface and the finite automata. The ADKS, an interactive sequential MD code that provides graphical output was chosen as a case study. A parallel version of this code was developed using the MPI cummunication library to check its parallel performance without/with visualization. Performance results are discussed for both cases and the influence of visualization in the performance is also treated, including image update rate. In order to allow a modular approach, a new parallel version of the ADKS is being implemented employing the PyMPI Python extension.
Citation:
Eduardo Rocha Rodrigues, Airam Jonatas Preto, Stephan Stephany, "A Parallel Engine for Graphical Interactive Molecular Dynamics Simulations," sbac-pad, pp.150-157, 16th Symposium on Computer Architecture and High Performance Computing (SBAC-PAD'04), 2004
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