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Parallel computational chemistry made easier: The development of NWChem

1995; Wiley; Volume: 56; Issue: S29 Linguagem: Inglês

10.1002/qua.560560851

1097-461X

David E. Bernholdt, E. Apr�, Herbert A. Fr�chtl, Martyn F. Guest, Robert J. Harrison, Rick A. Kendall, Ramzi Kutteh, Xiting Long, John B. Nicholas, Jeffrey A. Nichols, Hamish Taylor, Adrian T. Wong, George I. Fann, R.J. Littlefield, Jarek Nieplocha,

Distributed and Parallel Computing Systems

We describe the design philosophy, structure, and supporting tool kits of the NWChem computational chemistry package. The primary purpose of this effort was to develop efficient parallel algorithms for a broad range of methods commonly used in computational chemistry. To facilitate this, we developed a shared nonuniform access memory model which simplifies parallel programming while at the same time providing for portability across both distributed- and shared-memory machines. In addition to this specific focus on parallelization, a substantial effort has been made to simplify the general problem of large-scale software development, which is common to many research groups. We find that this simplification can be achieved through judicious use of ideas from the computer science field of software engineering in the design and implementation of the program with minimal extra effort on the part of the chemist. © 1995 John Wiley & Sons, Inc.