NWChem: Difference between revisions
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[http:// | '''NWChem''' <ref>[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma, Theresa L. Windus and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]</ref><ref>[http://dx.doi.org/10.1016/j.cpc.2010.04.018 M. Valieva, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations", Computer Physics Communications '''181''' pp. 1477-1489 (2010)]</ref> is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). | ||
[[Category: Materials | ==References== | ||
<references/> | |||
==External links== | |||
*[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html NWChem home page] | |||
[[Category: Materials modelling and computer simulation codes]] | |||
Latest revision as of 15:34, 27 June 2012
NWChem [1][2] is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).
References[edit]
- ↑ Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma, Theresa L. Windus and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications 128 pp. 260-283 (2000)
- ↑ M. Valieva, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations", Computer Physics Communications 181 pp. 1477-1489 (2010)