The main challenge that will be addressed with this SOSCIP project is the scalability of the Atomic Works ab initio molecular dynamics (AIMD) code running in parallel on 1000 or more cores. Our aim is to explore the most efficient way to break down large simulation domains and optimize message passing between computational threads to achieve a near linear scale increase in performance. The approach to increasing the size domain of AIMD simulations is to develop a highly efficient parallelized algorithm based on a message passing interface (MPI) framework that can be efficiently scaled. In addition, we will utilize a variable time-step methodology that will allow us to break down the simulation domain into multiple sub-domains, each recalculated at different time-step intervals. This will allow us to concentrate computing resources in the areas of high interest (high kinetic energy, stress, or potential energy) while reducing the focus on less demanding areas of the simulation. The main technical challenge of this SOSCIP project will be the effective combination of space-domain parallelization with the variable time-domain use and optimization of message passing between the domains.

Industry Partner(s):Atomic Works

Academic Institution:Wilfrid Laurier University

Academic Researcher: Ian Hamilton

Focus Areas: Advanced Manufacturing

Platforms: Parallel CPU