Nwchem

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Systems

Leonardo
Galileo100
Marconi
Ada Cloud

NWChem 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 Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.

Version: 6.6 (MARCONI) 7.0.2 (G100, LEONARDO)

Availability: GALILEO100, LEONARDO, MARCONI

Target: all

Official web site: http://www.nwchem-sw.org/index.php/Main

Related Commands:

You can load the module with the command:

module load autoload nwchem

 

Help and Documentation:

You can find documentation on the system, with the command

module help nwchem

 

The manual is on the web at the original home page (http://www.nwchem-sw.org/index.php/Main_Page)

CINECA consultants can be reached through the address: superc@cineca.it

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