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NWChemOverviewNWChem 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 High-performance Computational Chemistry group 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. The suite utilizes parallel-programming tools developed by PNNL staff. Most of the tool and scalable algorithm development has been funded by the High Performance Computing and Communications Initiative (HPCCI) grand-challenge software program. NWChem version 4.6 is available on the Origin and Altix machines. Restrictions on UseThere are no restrictions on the use of the executable software for most CSAR users, however you will need to contact a member of the CSAR frontline team in order to be added to the access control list for the code. Any users of the CSAR service from for-profit organisations may be subject to further licence conditions, or may have to arrange a licence with the suppliers in order to use the software. Set Up ProcedureOnce you have been added to the access control list
you will be able to access NWChem using the module
command, thus: Running the CodeNWChem is an MPI
code and should therefore be launched
using the mpirun -np 16 nwchem ...
Further InformationFuther information is available
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Page maintained by csar-advice@cfs.ac.uk This page last updated: Thursday, 01-Dec-2005 13:33:50 GMT |