NWCHEM: Difference between revisions
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== Input Examples == | == Input Examples == | ||
Revision as of 12:03, 3 October 2007
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 Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
Input Examples
Important notes
- The total memory per node must be restricted to the amounts of physical memory on a node. Hence, in Infi, we have to use not more than 2Gb per job.