We provide a theoretical analysis of the communication requirements of parallel algorithms for molecular dynamic simulations. We describe two commonly used algorithms, space decomposition and force decomposition, and analyze their communication requirements; each is better in a distinct computation regime. We next introduce a new hybrid algorithm that further reduces communication. We show that the new algorithm is optimal, by providing a matching lower bound.
ASJC Scopus subject areas
- Theoretical Computer Science
- Computational Theory and Mathematics