PARALLEL COMPUTATIONAL CHEMISTRY MADE EASIER - THE DEVELOPMENT OF NWCHEM

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 facilita te this, we developed a shared nonuniform access memory model which si mplifies parallel programming while at the same time providing for por tability across both distributed- and shared-memory machines. In addit ion to this specific focus on parallelization, a substantial effort ha s been made to simplify the general problem of large-scale software de velopment, 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 impl ementation of the program with minimal extra effort on the part of the chemist. (C) John Wiley & Sons, Inc.