NWCHEM

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Revision as of 15:12, 7 July 2011

Information

Web site: http://www.nwchem-sw.org/
Described version: 6.0
Licensing: Educational Community License version 2.0 (ECL 2.0)
User documentation: http://www.nwchem-sw.org/index.php/NWChem_Documentation
Download: http://www.nwchem-sw.org/index.php/Download
Source code: http://www.nwchem-sw.org/index.php/Download

Authors/Maintainers

http://www.nwchem-sw.org/index.php/Developer

Summary

NWChem, is a computational chemistry package designed to run on highperformance parallel supercomputers. Code capabilities include the calculation of molecular electronic energies and analytic gradients using Hartree-Fock self-consistent field (SCF) theory, Gaussian density function theory (DFT), second-order perturbation theory and coupled-cluster methods. For all methods, geometry optimization is available to determine energy minima and transition states. Classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. NWChem is scalable, both in its ability to treat large problems efficiently, and in its utilization of available parallel computing resources. The code uses the parallel programming tools TCGMSG and the Global Array (GA) library developed at PNNL for the High Performance Computing and Communication (HPCC) grand-challenge software program and the Environmental Molecular Sciences Laboratory (EMSL) Project. NWChem has been optimized to perform calculations on large molecules using large parallel computers, and it is unique in this regard. NWChem version 6.0 is distributed either in binary form, or as source code and can be installed on a variety of different architectures, using either TCGMSG or MPI. A GPGPU based implementation of NWChem is still under development. Depending on the computational method, NWChem scales well for large number of processors (e.g. TDDFT up to 1024 processors).

Features

Listed features

Architectural/Functional Overview

high level design info, how it works, performance - may be a link, or several links

Usage Overview

If possible with small example - may be a link

Dependacies

LAPACK, BLAS, MPI, Python(optional)

HP-SEE Applications

FMD-PA

Resource Centers

HPCG 5.1.1-1

Usage by Other Projects and Communities

If any

Recommendations for Configuration and Usage

Please describe here any common settings, configurations or conventions that would make the usage of this resource (library or tool) more interoperable or scalable across the HP-SEE resources. These recommendations should include anything that is related to the resource and is agreed upon by administrators and users, or across sites and applications. These recommendations should emerge from questions or discussions opened by site administrators or application developers, at any stage, including installation, development, usage, or adaptation for another HPC centre.

Provided descriptions should describe general or site specific aspects of resource installation, configuration and usage, or describe the guidelines or convention for deploying or using the resource within the local (user/site) or temporary environment (job). Examples are:

Common configuration settings of execution environment
Filesystem path or local access string
Environment variables to be set or used by applications
Options (e.g. additional modules) that are needed or required by applications and should be present
Minimum quantitative values (e.g. quotas) offered by the site
Location and format of some configuration or usage hint instructing applications on proper use of the resource or site specific policy
Key installation or configuration settings that should be set to a common value, or locally tweaked by local site admins
Conventions for application or job bound installation and usage of the resource

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 == Resource Centers ==
 * HPCG 5.1.1-1
-* BG
 == Usage by Other Projects and Communities ==