Parallel molecular dynamics on a torus network

Abstract

The paper presents some theoretical results concerning molecular dynamics simulations on parallel networks. Specifically, it gives rules which, depending on the system to be simulated and on the processor network, gives the optimal mapping for a class of algorithms. It also shows that multi-particle potentials can efficiently be implemented when geometric parallelism is used. The paper demonstrates the approach by showing some results of simulations of water/oil/surfactant and of polymer systems on a toroidal network of transputers. Furthermore, it compares timing results of some simulations performed on this network with those performed on a Cray single-processor machine.<>