|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Using Speculative Parallelization to Enhance Temperature Accelerated Dynamics Simulations
||Richard Zamora, Danny Perez, Arthur Voter
|On-Site Speaker (Planned)
Despite its ability to predict the dynamical evolution of interacting atoms, Molecular Dynamics (MD) is only capable of modeling time-scales within several orders of magnitude of thermal vibrations. In order to observe the critical phenomena occurring at slower rates in typical material systems, Accelerated Molecular Dynamics (AMD) methods leverage the clear disparity between thermal vibrational frequencies and state-to-state evolution rates. Of these methods, Temperature Accelerated Dynamics (TAD) works by thermally accelerating the rate of transitions. Due to the algorithmically complex nature of the serial TAD procedure, implementations have yet to improve performance by parallelizing the exploration of multiple concurrent states. Here we present the Speculatively Parallel TAD (SpecTAD) method, which enhances the serial method by dynamically generating a tree of speculative states that can be executed on distinct computational cores. After introducing SpecTAD in detail, we demonstrate its cutting-edge performance using a variety of materials applications.
||Planned: A print-only volume