A parallel engine for graphical interactive molecular dynamics simulations
ER Rodrigues and AJ Preto and S Stephany, 16TH SYMPOSIUM ON COMPUTER ARCHITECTURE AND HIGH PERFORMANCE COMPUTING, PROCEEDINGS, 150-157 (2004).
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.
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