アイテム詳細

要旨

NWChem is the massively parallel computational chemistry software package developed by the High Performance Computational Chemistry group for the Environmental Molecular Sciences Laboratory at the U.S. Department of Energy's Pacific Northwest National Laboratory. This software includes modules for quantum-mechanical and classical computational chemistry. This contribution details the implementation and performance of the molecular dynamics simulation module. The module is based on a domain decomposition approach to make it efficient for the simulation of large molecular systems on massively parallel computer architectures, despite the added complexity to deal with the necessary periodic atomic reassignments and dynamic load balancing techniques for heterogeneous systems. The calculation of atomic forces is the component that requires most of the communication and computational resources in molecular simulations. The use of the Global Array tools for one-sided asynchronous communication between processors allows this component to be carried out very efficiently when dynamic load balancing techniques are used.