We present a new load balanced parallel implementation of a non-adaptive version of Greengard and Rokhlin's fast multipole method for distributed memory architectures with focus on applications in molecular dynamics. We introduce a novel load balancing and communication overlapping scheme. Our implementation includes periodic boundary conditions calculations and facilitates multiple time stepping techniques without sacrificing determinism of computation and scales to hundreds of processor for systems of only O(10k) atoms.
- Molecular dynamics algorithms
ASJC Scopus subject areas
- Theoretical Computer Science
- Hardware and Architecture
- Computer Networks and Communications
- Artificial Intelligence