HPCwire: Computational Chemistry Package NWChem Goes Open Source

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September 30, 2010

Computational Chemistry Package NWChem Goes Open Source

Sept. 30 -- NWChem, the premier computational chemistry package developed at the Department of Energy's EMSL, is going open source -- allowing computer scientists worldwide to contribute to its future development and opening its use to more researchers and students.

NWChem makes it possible for researchers to run highly scalable, parallel computations on large, challenging scientific problems in many different areas, including the examination of metal clusters, biological systems, nanostructures, and materials. NWChem is designed to perform well on high-performance parallel teraflop to petaflop supercomputers, such as EMSL's Chinook supercomputer, as well as conventional workstation clusters and even PCs and Macs.

Until recently, NWChem could be downloaded for free, provided that users agreed to EMSL's software use agreement. Now, as open-source software, the use agreement is gone and access is available to anyone wishing to test their ideas, try out new theories, or even contribute to the tool's community code.

"We are excited to move NWChem to a collaborative development environment and see how fresh thinking -- or new 'brains' -- will evolve this tool," said Bert de Jong, EMSL's capability lead for High Performance Computing.

The software runs at more than 2,700 sites around the world, and can be found at practically every supercomputer center that supports computational chemistry. Researchers worldwide have used the Federal Laboratory Consortium and R&D 100 award-winning NWChem to investigate questions about chemical processes by applying theoretical techniques to predict the structure, properties, and reactivity of chemical and biological species ranging in size from tens to millions of atoms. NWChem has been cited in numerous journal articles including Science, Nature, and PNAS, and is cited in an average of 150 publications a year.

To help launch NWChem to an expanded user base, EMSL's development team is leading a consortium board that will be responsible for defining contribution requirements, managing quality control, and leading the schedule of new releases. Trustworthy external developers wanting to contribute to NWChem's community code will be expected to comply with quality regulations before being given access by the consortium team.

The software, released under the Educational Community License 2.0, can be downloaded by going to the new open source website at http://www.nwchem-sw.org.

Valiev M, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ van Dam, D Wang, J Nieplocha, E Apra, TL Windus, WA de Jong. 2010. "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181:1477.

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Source: Environmental Molecular Sciences Laboratory at PNNL

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