Molecular dynamics simulation of liquids on the Connection Machine Free

A molecular dynamics algorithm for performing large‐scale simulations on the Connection Machine, a massively parallel supercomputer, is discussed. The algorithm uses a cell data structure to obtain the near neighbors of each particle as the fluid evolves. The main features of the data structure are that one processor per particle is used to integrate the equations of motion of each particle and one processor per cell is assigned to compute the interparticle forces. The results for Lennard‐Jones fluids of 15 000 to 500 000 particles indicate that the algorithm scales linearly with the number of particles.