Difference between revisions of "NWChem"

From UFRC
Jump to navigation Jump to search
Line 32: Line 32:
 
[[Modules|modules documentation]]
 
[[Modules|modules documentation]]
 
=== Parallel ===
 
=== Parallel ===
* intel/2013
+
* intel/2016.0.109
* openmpi
+
* openmpi/1.10.2
 
* {{#lowercase:{{#var:app}}}}
 
* {{#lowercase:{{#var:app}}}}
  

Revision as of 20:21, 22 June 2016

Description

NWChem website  

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

modules documentation

Parallel

  • intel/2016.0.109
  • openmpi/1.10.2
  • {{#lowercase:NWChem}}

System Variables

  • HPC_{{#uppercase:NWChem}}_DIR - installation directory
  • HPC_{{#uppercase:NWChem}}_BIN - executable binary directory
  • HPC_{{#uppercase:NWChem}}_LIB - library directory





Citation

If you publish research that uses NWChem, 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)