A note on N-body computations with cutoffs

M Snir, THEORY OF COMPUTING SYSTEMS, 37, 295-318 (2004).

DOI: 10.1007/s00224-003-1071-0

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.

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