Parallel computational chemistry made easier: The development of NWChem
Parallel computational chemistry made easier: The development of NWChem
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DOI：
10.1002/qua.560560851
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发表时间：
1995-02
影响因子：
2.2
通讯作者：
D. Bernholdt;E. Aprá;H. Früchtl;M. Guest;R. Harrison;R. Kendall;R. Kutteh;X. Long;J. Nicholas;J. Nichols;H. L. Taylor;A. Wong;G. Fann;R. Littlefield;J. Nieplocha
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文献类型：
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作者：
D. Bernholdt;E. Aprá;H. Früchtl;M. Guest;R. Harrison;R. Kendall;R. Kutteh;X. Long;J. Nicholas;J. Nichols;H. L. Taylor;A. Wong;G. Fann;R. Littlefield;J. Nieplocha
我们描述了NWChem计算化学软件包的设计理念、结构和支持工具包。这项工作的主要目的是为计算化学中常用的各种方法开发高效的并行算法。为了促进这一点，我们开发了一个共享非统一访问内存模型，该模型简化了并行编程，同时提供了跨分布式和共享内存机的可移植性。除了对并行化的这一具体关注之外，还做出了大量努力来简化大型软件开发的一般问题，这是许多研究小组共同的问题。我们发现，这种简化可以通过在程序的设计和实现中明智地使用软件工程的计算机科学领域的思想来实现，而化学家只需最少的额外努力。©1995 John Wiley&Sons，Inc.
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.