Difference between revisions of "NWChem"

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[[Category:Software]][[Category:Chemistry]]
 
{|<!--Main settings - REQUIRED-->
 
{|<!--Main settings - REQUIRED-->
 
|{{#vardefine:app|NWChem}}
 
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[[Modules|modules documentation]]
 
[[Modules|modules documentation]]
 
=== Parallel ===
 
=== Parallel ===
* intel/2013
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* intel/2016.0.109
* openmpi
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* openmpi/1.10.2
* {{#lowercase:{{#var:app}}}}
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* {{lc:{{#var:app}}}}
  
 
==System Variables==
 
==System Variables==
* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
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* HPC_{{uc:{{#var:app}}}}_DIR - installation directory
* HPC_{{#uppercase:{{#var:app}}}}_BIN - executable binary directory
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* HPC_{{uc:{{#var:app}}}}_BIN - executable binary directory
* HPC_{{#uppercase:{{#var:app}}}}_LIB - library directory
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* HPC_{{uc:{{#var:app}}}}_LIB - library directory
  
 
{{#if: {{#var: exe}}|==Manual execution instructions==
 
{{#if: {{#var: exe}}|==Manual execution instructions==
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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:
  
Rew, R. K. and G. P. Davis, "NetCDF: An Interface for Scientific Data Access," IEEE Computer Graphics and Applications, Vol. 10, No. 4, pp. 76-82, July 1990.
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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)
     
 
Brown, S. A, M. Folk, G. Goucher, and R. Rew, "Software for Portable Scientific Data Management," Computers in Physics, American Institute of Physics, Vol. 7, No. 3, May/June 1993, pp. 304-308.
 
  
 
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Latest revision as of 13:53, 6 June 2022

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
  • nwchem

System Variables

  • HPC_NWCHEM_DIR - installation directory
  • HPC_NWCHEM_BIN - executable binary directory
  • HPC_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)