Difference between revisions of "NWChem"
Jump to navigation
Jump to search
| Line 11: | Line 11: | ||
|{{#vardefine:testing|}} <!--Enable performance testing/profiling section --> | |{{#vardefine:testing|}} <!--Enable performance testing/profiling section --> | ||
|{{#vardefine:faq|}} <!--Enable FAQ section --> | |{{#vardefine:faq|}} <!--Enable FAQ section --> | ||
| − | |{{#vardefine:installation|}} <!--INSTALLATION--> | + | |{{#vardefine:installation|1}} <!--INSTALLATION--> |
|{{#vardefine:citation|}} <!--Enable Reference/Citation section --> | |{{#vardefine:citation|}} <!--Enable Reference/Citation section --> | ||
|} | |} | ||
| Line 59: | Line 59: | ||
If you publish research that uses {{#var:app}}, you may cite it as follows: | If you publish research that uses {{#var:app}}, you may cite it as follows: | ||
| − | + | M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) | |
| − | |||
| − | |||
|}} | |}} | ||
Revision as of 16:32, 15 April 2015
Description
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle
- Biomolecules, nanostructures, and solid-state
- From quantum to classical, and all combinations
- Ground and excited-states
- Gaussian basis functions or plane-waves
- Scaling from one to thousands of processors
- Properties and relativistic effects
Required Modules
Parallel
- intel/2013
- openmpi
- {{#lowercase:NWChem}}
System Variables
- HPC_{{#uppercase:NWChem}}_DIR - installation directory
- HPC_{{#uppercase:NWChem}}_BIN - executable binary directory
- HPC_{{#uppercase:NWChem}}_LIB - library directory
Installation
See the NWChem_Install page for NWChem installation notes.