Development of an Advanced Finite Element Implementation for Atomistic-to-Continuum Modeling

Sandia National Laboratories Computer Science, 2012-13

Liaison(s): Jeremy Templeton PhD, Jonathan Zimmerman PhD, Reese Jones PhD
Advisor(s): Robert Keller
Students(s): Jordan Librande (PM), Jacob Bandes-Storch, Jay Jonsson, Michael Morton

The Atomistic-to-Continuum software package (AtC), developed by Sandia National Laboratories, couples the modeling techniques of Molecular Dynamics and Finite Element Analysis in order to simulate a wide variety of complex nanoscalesystems. Our goal was to increase the parallel performance of AtC, thereby making larger simulations more computationally feasible in multicore environments. To this end, we designed and implemented parallel matrix multiplication algorithms and distributed Finite Element data and calculations across processors more intelligently.