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Revision as of 12:34, 31 August 2010


Delivering High-Performance Computational Chemistry to Science

NWChem software

• Biomolecules, nanostructures, and solid state • From quantum to classical, and all combinations • Gaussian functions or plane-waves • Scaling from one to thousands of processors • Properties and relativity

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.

NWChem is a computational chemistry package that can be used to perform electronic structure calculations 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 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.

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.

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.


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) doi:10.1016/j.cpc.2010.04.018