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A parallel engine for graphical interactive molecular dynamics simulations

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3 Author(s)
Rodrigues, E.R. ; Post-graduation Program in Appl. Comput., Brazilian Inst. for Space Res., Brazil ; Preto, A.J. ; Stephany, S.

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 communication 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.

Published in:

Computer Architecture and High Performance Computing, 2004. SBAC-PAD 2004. 16th Symposium on

Date of Conference:

27-29 Oct. 2004