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

Journal Article · Fri Jan 01 00:00:00 EST 2010 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2010.04.018· OSTI ID:989703

Valiev, Marat ^[1]; Bylaska, Eric J ^[1]; Govind, Niri ^[1]; Kowalski, Karol ^[1]; Straatsma, Tjerk P ^[1]; Van Dam, Hubertus J ^[1]; Wang, Dunyou ^[1]; Nieplocha, Jarek ^[1]; de Jong, Wibe A ^[1]; Apra, Edoardo ^[2]; Windus, Theresa L ^[3]

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1. Pacific Northwest National Laboratory (PNNL)
2. ORNL
3. Iowa State University

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 enables 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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 989703
• Journal Information: Computer Physics Communications, Vol. 181, Issue 9; ISSN 0010-4655
• Country of Publication: United States
• Language: English