Molecular dynamics on vector computers (Q1073533)

An algorithm is developed for computer simulation of molecular dynamics. The algorithm, called the ''method of lights'', is based on sorting and on reformulating the way in which neighbor lists are constructed. It uses data structures compatible with either traditional scalar computer architecture or specialized vector statements which perform computations in parallel. The algorithm has been implemented on the CYBER 205 computer. Tests indicate that the method reduces running time over standard methods in scalar form, and that ''vectorization'' produces an order-of-magnitude decrease in execution time.