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NWChem
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=NWChem: Open Source High-Performance Computational Chemistry=
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[[File:Bylaska-Figure3.PNG|right|250px|caption]]
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NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. 
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Delivering High-Performance Computational Chemistry to Science
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NWChem software can handle:
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NWChem software
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*Biomolecules, nanostructures, and solid-state
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*From quantum to classical, and all combinations
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*Ground and excited-states
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*Gaussian basis functions or plane-waves
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*Scaling from one to thousands of processors
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*Properties and relativistic effects
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• Biomolecules, nanostructures, and solid state
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NWChem is actively developed by a consortium of developers and maintained by the [http://www.emsl.pnl.gov EMSL] located at the Pacific Northwest National Laboratory ([http://www.pnl.gov PNNL]) in Washington State. Researchers interested in contributing to NWChem should review the [http://www.nwchem-sw.org/index.php/Developer Developers page]. The code is distributed as open-source under the terms of the [http://www.opensource.org/licenses/ecl2.php Educational Community License version 2.0] (ECL 2.0). 
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• From quantum to classical, and all combinations
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• Gaussian functions or plane-waves
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• Scaling from one to thousands of processors
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• Properties and relativity
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NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. The software is available under the open-source GPL 2 license.
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The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.
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The current version of NWChem is version 6.8 can be downloaded from this  [[https://github.com/nwchemgit/nwchem/releases/tag/v6.8-release<u>link</u>]].
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NWChem is a computational chemistry package that can be used to perform electronic structure calculations
 
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on molecular and periodic systems as well as classical molecular dynamics simulations. The package includes a range of capabilites including: Hartree Fock, Density Functional Theory (including most of the state-of-the-art exchange-correlation functionals), Higher order many body approaches like Coupled Cluster Theory and MP2, Relativistic approaches like Douglas-Kroll-Hess (DKH) and ZORA, Planewave based Car-Parrinello Molecular Dynamics (CPMD), Excited-State approaches
 
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using CIS, TDHF, TDDFT, EOMCC Theories, Classical Molecular Dynamics, Geometry Optimization (minimization, transition state), Vibrational frequencies, ONIOM, COSMO solvation model and various properties. The package also features a QM/MM module that allows one to combine most of the above approaches in a seamless manner.
 
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The code is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters with the goal to provide scalable solutions for large scale atomistic simulations. It has been ported to almost all high-performance computing platforms, workstations, PCs running LINUX, as well as clusters of desktop platforms or workgroup servers. The package is scalable, both in its ability to treat large problems efficiently, and in its utilization of available parallel computing resources. The parallel framework for NWChem is provided by the Global Array (GA) toolkit developed at PNNL. These tools include the Memory Allocator (MA) which provides access to local memory, the Global Arrays (GA) which provides the necessary portable shared-memory programming tools, the Aggregate Remote Memory Copy Interface (ARMCI) for portable and efficient one-sided communication optimized for non-contiguous data transfers, and the Parallel I/O (ParIO) tool to extend the non-uniform memory architecture model to disk.
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===<span style="background: #FFFFE0; border: solid 1px #a9a9a9; padding: 10px"> NWChem 6.8 is available for [[https://github.com/nwchemgit/nwchem/releases/tag/v6.8-release download]]</span>===
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NWChem is developed and maintained by the Environmental Molecular Sciences Laboratory (EMSL) located at the Pacific Northwest National Laboratory (PNNL) in Washington State. The latest release (version 6.0) of the code is distributed under the terms of the Educational Community License (ECL) version 2.0. 
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== EMSL Arrows ==
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== Citation ==
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[[file:myarrowmovie.gif|right|200px|caption]]
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Are you just learning NWChem and would like to have an easy way to generate input decks, check your output decks against a large database of calculations,  perform simple thermochemistry calculations, calculate the NMR and IR spectra of a modest size molecule, or just try out NWChem before installing it?  EMSL Arrows scientific service can help.  A Web API to EMSL Arrows is now available for Alpha testing.
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For more information see [http://www.nwchem-sw.org/index.php/NWChem:Current_events#"EMSL_Arrows_-_An_Easier_Way_to_Use_NWChem"] and [http://www.nwchem-sw.org/index.php/EMSL_Arrows#"EMSL Arrows"]
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<span style="background: #82BA57; border: solid 1px #a9a9a9; padding: 8px"> [https://arrows.emsl.pnnl.gov/api  ''' EMSL Arrows API'''] </span>
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== NWChem Citation ==
Please cite the following reference when publishing results obtained with NWChem:
Please cite the following reference when publishing results obtained with NWChem:
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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,
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,
"NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations"
"NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations"
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Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018
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[http://dx.doi.org/doi:10.1016/j.cpc.2010.04.018 Comput. Phys. Commun. 181, 1477 (2010)]

Revision as of 14:48, 14 December 2017


NWChem: Open Source High-Performance Computational Chemistry

caption

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

NWChem software can handle:

  • Biomolecules, nanostructures, and solid-state
  • From quantum to classical, and all combinations
  • Ground and excited-states
  • Gaussian basis functions or plane-waves
  • Scaling from one to thousands of processors
  • Properties and relativistic effects

NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. Researchers interested in contributing to NWChem should review the Developers page. The code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).

The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.

The current version of NWChem is version 6.8 can be downloaded from this [link].


NWChem 6.8 is available for [download]

EMSL Arrows

caption

Are you just learning NWChem and would like to have an easy way to generate input decks, check your output decks against a large database of calculations, perform simple thermochemistry calculations, calculate the NMR and IR spectra of a modest size molecule, or just try out NWChem before installing it? EMSL Arrows scientific service can help. A Web API to EMSL Arrows is now available for Alpha testing.

For more information see "EMSL_Arrows_-_An_Easier_Way_to_Use_NWChem" and "EMSL Arrows"


EMSL Arrows API

NWChem Citation

Please cite the following reference when publishing results obtained with NWChem:

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, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)