Author/Authors :
Ricky A. Kendall، نويسنده , , Edoardo Aprà، نويسنده , , David E. Bernholdt، نويسنده , , Eric J. Bylaska، نويسنده , , Michel Dupuis، نويسنده , , George I. Fann، نويسنده , , George Fann and Robert J. Harrison، نويسنده , , Jialin Ju، نويسنده , , Jeffrey A. Nichols، نويسنده , , Jarek Nieplocha، نويسنده , , T.P. Straatsma، نويسنده , , Theresa L. Windus، نويسنده , , Adrian T. Wong، نويسنده ,
Abstract :
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 and some implementation details of the overall NWChem architecture. The architecture facilitates rapid development and portability of fully distributed application modules. We also delineate some of the functionality within NWChem and show performance of a few of the modules within NWChem.
Keywords :
Parallel computational chemistry , molecular dynamics , Distributed tools , Electronic structure , Portability
