论文信息 - On the performance of an automated Verlet neighbor list algorithm for large systems on a vector processor

On the performance of an automated Verlet neighbor list algorithm for large systems on a vector processor

An automated version of the Verlet neighbor list algorithm in which the optimum neighbor list radius (SKIN) increases with the system size (N) shows an almost linear CPU time versus N dependence over the range 102 < N < 104. The algorithm's speed is comparable to that of a Link-Cell code (Grest et al., 1989), and much higher than that achieved by using “recommended” values for the neighbor list radius and update frequency, especially for large systems.

Pablo G. Debenedetti | Ariel A. Chialvo | P. Debenedetti | A. Chialvo

[1] Pablo G. Debenedetti,et al. On the use of the Verlet neighbor list in molecular dynamics , 1990 .

[2] Kurt Kremer,et al. Vectorized link cell Fortran code for molecular dynamics simulations for a large number of particles , 1989 .

[3] Martin Schoen,et al. Structure of a simple molecular dynamics FORTRAN program optimized for CRAY vector processing computers , 1989 .

[4] J. Banavar,et al. Computer Simulation of Liquids , 1988 .