The event scheduling problem in molecular dynamic simulation

D. C. Rapaport

Research output: Contribution to journalArticlepeer-review

164 Scopus citations


Molecular dynamics simulation studies of hard sphere and related many-body systems tend to be heavy consumers of computer time. In order to perform event-driven simulations of this kind in an efficient manner both the organization of the event list data structure and the procedures for modifying its contents must be carefully designed. A highly efficient event list structure based on the binary tree is proposed, and the algorithms for performing the event scheduling and related operations are described. Numerical analysis of the performance of these algorithms reveals that they behave as if the event list were constructed from randomly occurring events. Other considerations involved in improving the simulation performance are discussed.

Original languageEnglish
Pages (from-to)184-201
Number of pages18
JournalJournal of Computational Physics
Issue number2
StatePublished - Feb 1980


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