NWChem: Exploiting parallelism in molecular simulations

NWChem is the software package for computational chemistry on massively par allel computing systems developed by the High Performance Computational Che mistry group for the Environmental Molecular Sciences Laboratory. The softw are provides a variety of modules for quantum mechanical and classical mech anical simulation. This article describes the design of the molecular dynam ics simulation module, which is based on a domain decomposition, and provid es implementation details on the data and communication structure and how t he code deals with the complexity of atom redistribution and load balancing . (C) 2000 Elsevier Science B.V. All rights reserved.