Accelerating Calculations of Reaction Dissipative Particle Dynamics in LAMMPS

Report No. ARL-TR-8018
Authors: Christopher P Stone; Timothy I Mattox; James P Larentzos; John K Brennan
Date/Pages: May 2017; 34 pages
Abstract: Reaction Dissipative Particle Dynamics (DPD-RX) is a promising coarse-graining (CG) method for modeling energetic materials at the mesoscale. The LAMMPS DPD-RX multiscale-modeling software combines stochastic particle dynamics with intra-particle chemical kinetics. The chemical kinetics model requires the solution of a system of ordinary differential equations (ODEs) within each CG particle at each time step. The ODE solutions are computationally intensive and exceed 99% of the run time for some cases. Several acceleration methods were tested for the chemical kinetics DPD-RX component including different ODE solver methods (implicit vs. explicit), parallel programming paradigms (MPI vs. OpenMP vs. GPU), and matrix storage representations (dense vs. sparse). For a small, reduced-order reaction mechanism, the best acceleration was 6.1 times. For a larger, more chemically detailed mechanism, the best acceleration exceeded 60 times the baseline performance. This level of acceleration enables the use of higher fidelity reaction mechanisms, which have a broader modeling applicability.
Distribution: Approved for public release
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Last Update / Reviewed: May 1, 2017