Difference between revisions of "NWChem"
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| + | __NOTOC__ | ||
| + | __NOEDITSECTION__ | ||
| + | [[Category:Software]][[Category:Chemistry]] | ||
| + | {|<!--Main settings - REQUIRED--> | ||
| + | |{{#vardefine:app|NWChem}} | ||
| + | |{{#vardefine:url|http://www.nwchem-sw.org/index.php/Main_Page}} | ||
| + | |{{#vardefine:exe|}} <!--Present manual instructions for running the software --> | ||
| + | |{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF--> | ||
| + | |{{#vardefine:pbs|}} <!--Enable PBS script wiki page link--> | ||
| + | |{{#vardefine:policy|}} <!--Enable policy section --> | ||
| + | |{{#vardefine:testing|}} <!--Enable performance testing/profiling section --> | ||
| + | |{{#vardefine:faq|}} <!--Enable FAQ section --> | ||
| + | |{{#vardefine:installation|}} <!--INSTALLATION--> | ||
| + | |{{#vardefine:citation|1}} <!--Enable Reference/Citation section --> | ||
| + | |} | ||
| + | <!-- ######## Template Body ######## --> | ||
| + | <!--Description--> | ||
| + | {{#if: {{#var: url}}| | ||
| + | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| + | 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 | ||
| + | |||
| + | |||
| + | <!--Modules--> | ||
| + | ==Required Modules== | ||
| + | [[Modules|modules documentation]] | ||
| + | === Parallel === | ||
| + | * intel/2016.0.109 | ||
| + | * openmpi/1.10.2 | ||
| + | * {{lc:{{#var:app}}}} | ||
| + | |||
| + | ==System Variables== | ||
| + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory | ||
| + | * HPC_{{uc:{{#var:app}}}}_BIN - executable binary directory | ||
| + | * HPC_{{uc:{{#var:app}}}}_LIB - library directory | ||
| + | |||
| + | {{#if: {{#var: exe}}|==Manual execution instructions== | ||
| + | WRITE INSTRUCTIONS ON RUNNING THE APP WITHOUT MODULES HERE|}} | ||
| + | {{#if: {{#var: conf}}|==Configuration== | ||
| + | See the [[{{PAGENAME}}_4.2]] page for {{#var: app}} configuration details.|}} | ||
| + | {{#if: {{#var: pbs}}|==PBS Script Examples== | ||
| + | See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}} | ||
| + | {{#if: {{#var: policy}}|==Usage Policy== | ||
| + | WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}} | ||
| + | {{#if: {{#var: testing}}|==Performance== | ||
| + | WRITE PERFORMANCE TESTING RESULTS HERE|}} | ||
| + | {{#if: {{#var: faq}}|==FAQ== | ||
| + | *'''Q:''' **'''A:'''|}} | ||
| + | <!--Installation--> | ||
| + | {{#if: {{#var: installation}}|==Installation== | ||
| + | See the [[{{PAGENAME}}_Install]] page for {{#var: app}} installation notes.|}} | ||
| + | {{#if: {{#var: citation}}|==Citation== | ||
| + | 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) | ||
| + | |||
| + | |}} | ||
Latest revision as of 13:53, 6 June 2022
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/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)