PVM-AMBER - A PARALLEL IMPLEMENTATION OF THE AMBER MOLECULAR MECHANICS PACKAGE FOR WORKSTATION CLUSTERS

摘要

A parallel version of the popular molecular mechanics package AMBER suitable for execution on workstation clusters has been developed. Computer-intensive portions of molecular dynamics or free-energy perturbation computations, such as nonbonded pair list generation or calculation of nonbonded energies and forces, are distributed across a collection of Unix workstations linked by Ethernet or FDDI connections. This parallel implementation utilizes the message-passing software PVM (Parallel Virtual Machine) from Oak Ridge National Laboratory to coordinate data exchange and processor synchronization. Test simulations performed for solvated peptide, protein, and lipid bilayer systems indicate that reasonable parallel efficiency (70-90%) and computational speedup (2-5 X serial computer runtimes) can be achieved with small workstation clusters (typically six to eight machines) for typical biomolecular simulation problems. PVM-AMBER is also easily and rapidly portable to different hardware platforms due to the availability of PVM for numerous computers. The current version of PVM-AMBER has been tested successfully on Silicon Graphics, IBM RS6000, DEC ALPHA, and HP 735 workstation clusters and heterogeneous clusters of these machines, as well as on CRAY T3D and Kendall Square KSR2 parallel supercomputers. Thus, PVM-AMBER provides a simple and cost-effective mechanism for parallel molecular dynamics simulations on readily available hardware platforms. Factors that affect the efficiency of this approach are discussed. (C) 1995 by John Wiley & Sons, Inc. [References: 21]