High Performance Software
NWChem
DESCRIPTION
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.
USAGE
.nw will be added by the script to the input_file. To prepare input files or analyze calculated results graphically, Ecce (Extensible Computational Chemistry Environment) NWChem, can be used. To run Ecce over a x-window connection, simply issue the command:
ecce
The NWChem application has capability to restart some types of calculations from data files. For details of how to restart, please refer to User's Guide.
LICENSE INFORMATION
For information on supported platforms, versions and licenses, please
check the AFRL DSRC Software Page:
https://www.afrl.hpc.mil/software/
