Abstract
The computer programSnBimplements a direct-methods algorithm, known asShake-and-Bake, which optimizes trial structures consisting of randomly positioned atoms. Although largeShake-and-Bakeapplications require significant amounts of computing time, the algorithm can be easily implemented in parallel in order to decrease the real time required to achieve a solution. By using a master–worker model,SnBversion 2.2 is amenable to all of the prevalent modern parallel-computing platforms, including (i) shared-memory multiprocessor machines, such as the SGI Origin2000, (ii) distributed-memory multiprocessor machines, such as the IBM SP, and (iii) collections of workstations, including Beowulf clusters. A linear speedup in the processing of a fixed number of trial structures can be obtained on each of these platforms.
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