Highly-Scalable Discrete-Particle Simulations with Novel Coarse-Graining: Accessing the Microscale

Simulating energetic materials with complex microstructure is a grand challenge, where, until now, an inherent gap in computational capabilities has existed in modeling grain-scale effects at the microscale. Novel coarse-graining techniques that also treat chemical reactivity have been implemented in the widely-used LAMMPS molecular dynamics package, enabling a critical advance in modeling the multiscale nature of the energy release and propagation mechanisms in advanced energetic materials. Innovative algorithm developments rooted within the dissipative particle dynamics framework, along with performance optimizations and application of acceleration technologies, have enabled extensions in both the length and time scales far beyond those ever realized by atomic-scale reactive simulations. We demonstrate these advances by modeling a shock front propagating through a microstructured material, and comparing performance with the previous state-of-the-art in atomic-scale reactive simulation techniques. As a result of this work, new explorations in energetic materials research are now possible.

Bio:

Dr. Timothy I. Mattox received a B.S. and M.S. in Computer and Electrical Engineering from Purdue University, and a Ph.D. from the University of Kentucky. He was an Open MPI developer during a postdoc at Indiana University for a few years. He is currently a Senior Computational Scientist and Tech Fellow at Engility Corporation working on the DoD HPCMP PETTT Program at the Army Research Laboratory. He has participated in every Supercomputing (SC'XY) conference since 1994, and received a Gordon Bell Prize Honorable Mention in Price/Performance at SC2000, and the Best Poster Award at SC15. His current interests include software performance and portability for up and coming HPC system architectures.