NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

M. Valiev; E. J. Bylaska; N. Govind; K. Kowalski; T. P. Straatsma; H. J.J. Van Dam; D. Wang; J. Nieplocha; E. Apra; T. L. Windus; W. A. De Jong

doi:10.1016/j.cpc.2010.04.018

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, W. A. De Jong

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Abstract

The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance.

Original language	English
Pages (from-to)	1477-1489
Number of pages	13
Journal	Computer Physics Communications
Volume	181
Issue number	9
DOIs	https://doi.org/10.1016/j.cpc.2010.04.018
State	Published - Sep 2010
Externally published	Yes

Funding

The funding sources for the development of NWChem and the parallel software tools over the lifetime of the project include the division of Chemical Sciences, the Office of Basic Energy Sciences, Mathematical, Information, and Computational Sciences division of the Office of Advanced Scientific Computing Research, the Office of Naval Research, the U.S. DOE High Performance Computing and Communications Initiative, the Environmental and Molecular Sciences Laboratory, the Construction Project, D-384 and Operations, the Office of Biological and Environmental Research. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. PNNL is operated by Battelle Memorial Institute for the U.S. Department of Energy. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . T.L.W. acknowledges funding from an NSF PetaApps grant. The submitted manuscript has been authored by a contractor (E.A.) of the U.S. Government under Contract No. DE-AC05-00OR22725 .

Keywords

Coupled cluster
DFT
NWChem
Plane wave methods
QMMM

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10.1016/j.cpc.2010.04.018

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abstract = "The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance.",

keywords = "Coupled cluster, DFT, NWChem, Plane wave methods, QMMM",

author = "M. Valiev and Bylaska, {E. J.} and N. Govind and K. Kowalski and Straatsma, {T. P.} and {Van Dam}, {H. J.J.} and D. Wang and J. Nieplocha and E. Apra and Windus, {T. L.} and {De Jong}, {W. A.}",

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AU - Govind, N.

AU - Kowalski, K.

AU - Straatsma, T. P.

AU - Van Dam, H. J.J.

AU - Wang, D.

AU - Nieplocha, J.

AU - Apra, E.

AU - Windus, T. L.

AU - De Jong, W. A.

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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Abstract

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Keywords

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