NWChem: Scalable parallel computational chemistry

H. J.J. Van Dam, W. A. De Jong, E. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

NWChem is a general-purpose computational chemistry code specifically designed to run on distributed memory parallel computers. The core functionality of the code focuses on molecular dynamics, Hartree-Fock theory, and density functional theory methods for both plane-wave basis sets as well as Gaussian basis sets, tensor contraction engine-based coupled cluster capabilities, and combined quantum mechanics/molecular mechanics descriptions. It was realized from the beginning that scalable implementations of these methods required a programming paradigm inherently different from what message-passing approaches could offer. In response, a global address space library, the Global Array toolkit, was developed. The programming model it offers is based on using predominantly one-sided communication. This model underpins most of the functionality in NWChem, and the power of it is exemplified by the fact that the code scales to tens of thousands of processors. In this paper, the core capabilities of NWChem are described as well as their implementation to achieve an efficient computational chemistry code with high parallel scalability.

Original languageEnglish
Pages (from-to)888-894
Number of pages7
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume1
Issue number6
DOIs
StatePublished - Nov 2011
Externally publishedYes

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