Abstract
In molecular dynamic simulations, there are frequent occasions to store timing information about potential interactions between all pairs of N particles. Both the execution time and memory size of the event-list limit the scale of the simulation. We have developed an event-scheduling algorithm that requires fewer entries for the event-list than the number of potential events. With entries of only several factors of N, the algorithm performs the simulation with a negligible overhead of execution time compared with the case of full entry, regardless of the number of potential interactions. For large scale simulation, the reduction of the event-list prevents paging activity and shortens elapsed time drastically.
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