Advances in Scalable Computational Chemistry. NWChem

T. P. Straatsma; E. J. Bylaska; H. J.J. van Dam; N. Govind; W. A. de Jong; K. Kowalski; M. Valiev

doi:10.1016/B978-0-444-53835-2.00007-9

Advances in Scalable Computational Chemistry. NWChem

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

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

NWChem is the highly scalable computational chemistry software package developed by the Molecular Sciences Software group for the Environmental Molecular Sciences Laboratory. The software provides a wide range of capabilities for quantum mechanical and classical mechanical modeling and simulation of chemical and biological systems. The software infrastructure has been designed to facilitate the rapid development and integration of new application modules with a convenient mechanism to enable large-scale computations that rely on a combination of methodologies to be used. Built using the partitioned global address space-based Global Arrays programming model, the design of the software separates the architecture-dependent communication layer from the computational chemistry modules. This results in a highly portable code in which only a relatively small part of the code needs to be ported to new computer architectures.

Original language	English
Pages (from-to)	151-177
Number of pages	27
Journal	Annual Reports in Computational Chemistry
Volume	7
DOIs	https://doi.org/10.1016/B978-0-444-53835-2.00007-9
State	Published - 2011
Externally published	Yes

Funding

The NWChem suite of computational capabilities has been developed over a period of about 20 years, and a number of funding sources have contributed to the functionality and the effective implementation. Among these are the DOE Office of Advanced Scientific Computing Research (ASCR), the DOE Office of Biological and Environment Research (BER), the DOE Office of Basic Energy Sciences (BES), the Office of Naval Research (ONR), the National Institutes of Health (NIH), and the Environmental Molecular Sciences Laboratory (EMSL). Computational resources were used at EMSL, at the National Energy Research Scientific Computing Center (NERSC), and the Oak Ridge Leadership Computing Facility (OLCF). PNNL is operated by Battelle for the U.S. Department of Energy.

Funders	Funder number
DOE Office of Advanced Scientific Computing Research
DOE Office of Biological and Environment Research
National Institutes of Health
Office of Naval Research
Basic Energy Sciences
Advanced Scientific Computing Research
Biological and Environmental Research

Keywords

Classical statistical mechanics
Coupled cluster-CCSD(T)
Density functional theory
Molecular dynamics simulation
NWChem
Plane-wave methods
Quantum chemistry methods

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10.1016/B978-0-444-53835-2.00007-9

Cite this

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AU - Straatsma, T. P.

AU - Bylaska, E. J.

AU - van Dam, H. J.J.

AU - Govind, N.

AU - de Jong, W. A.

AU - Kowalski, K.

AU - Valiev, M.

PY - 2011

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AB - NWChem is the highly scalable computational chemistry software package developed by the Molecular Sciences Software group for the Environmental Molecular Sciences Laboratory. The software provides a wide range of capabilities for quantum mechanical and classical mechanical modeling and simulation of chemical and biological systems. The software infrastructure has been designed to facilitate the rapid development and integration of new application modules with a convenient mechanism to enable large-scale computations that rely on a combination of methodologies to be used. Built using the partitioned global address space-based Global Arrays programming model, the design of the software separates the architecture-dependent communication layer from the computational chemistry modules. This results in a highly portable code in which only a relatively small part of the code needs to be ported to new computer architectures.

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Advances in Scalable Computational Chemistry. NWChem

Abstract

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Keywords

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