Parallel Molecular Dynamics Using Force Decomposition

Research interests in molecular dynamics (MD) and its applications have increased significantly over the past few decades. This is due partly to the advances in software and hardware components of computer technology. The main computational goal of recent research work in molecular dynamics has been to reduce the computational cost of the force calculations which evidently accounts for approximately ninety percent of the total CPU time for most MD simulations. This paper describes parallel algorithms for force calculations using the force decomposition approach. These parallel algorithms have been tested and found to be highly portable and scalable. Numerical experiments on IBM SP/2 indicate that these algorithms have improved speedups and efficiencies.