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Symplectic molecular dynamics simulations on specially designed parallel computers.

Urban Borstnik·Dusanka Janezic
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Abstract

We have developed a computer program for molecular dynamics (MD) simulation that implements the Split Integration Symplectic Method (SISM) and is designed to run on specialized parallel computers. The MD integration is performed by the SISM, which analytically treats high-frequency vibrational motion and thus enables the use of longer simulation time steps. The low-frequency motion is treated numerically on specially designed parallel computers, which decreases the computational time of each simulation time step. The combination of these approaches means that less time is required and fewer steps are needed and so enables fast MD simulations. We study the computational performance of MD simulation of molecular systems on specialized computers and provide a comparison to standard personal computers. The combination of the SISM with two specialized parallel computers is an effective way to increase the speed of MD simulations up to 16-fold over a single PC processor.

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AlgorithmsCluster AnalysisComputer SimulationElectrochemistryModels, ChemicalWaterJournal ArticleResearch Support, Non-U.S. Gov't

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Urban Borstnik, Dusanka Janezic. Symplectic molecular dynamics simulations on specially designed parallel computers.. https://doi.org/10.1021/ci050216q

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