NWChem: Exploiting parallelism in molecular simulations

NWChem: Exploiting parallelism in molecular simulations,10.1016/S0010-4655(00)00054-0,Computer Physics Communications,T. P. Straatsma,M. Philippopoulo

NWChem: Exploiting parallelism in molecular simulations   (Citations: 10)
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NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry group for the Environmental Molecular Sciences Laboratory. The software provides a variety of modules for quantum mechanical and classical mechanical simulation. This article describes the design of the molecular dynamics simulation module, which is based on a domain decomposition, and provides implementation details on the data and communication structure and how the code deals with the complexity of atom redistribution and load balancing.
Journal: Computer Physics Communications , vol. 128, no. 1, pp. 377-385, 2000
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    T. P. Straatsma. Scalable molecular dynamics

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