On the Efficiency of Vectorized Molecular Dynamics Algorithms of OrderN

摘要

We discuss in this paper several factors which decide the efficiency of a vectorized Molecular Dynamics algorithm of orderN, handling short-range interactions. General rules have been formulated and a fulfilment of these ought to ensure a very high speed of vector processing. The principles described make it possible to perform on presently available supercomputers the simulation of a 3-D system as large as 105(or even more) particles in rather modest cpu time.