Difference between revisions of "NWChem"
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| + | __NOTOC__ | ||
| + | __NOEDITSECTION__ | ||
| + | [[Category:Software]] | ||
| + | {|<!--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|1}} <!--INSTALLATION--> | ||
| + | |{{#vardefine:citation|}} <!--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]] | ||
| + | ===Serial=== | ||
| + | *gcc/4.7.2 | ||
| + | *nco | ||
| + | ==System Variables== | ||
| + | * HPC_NCO_DIR - installation directory | ||
| + | * HPC_NCO_BIN - executable binary directory | ||
| + | * HPC_NCO_LIB - library directory | ||
| + | * HPC_NCO_INC - include 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: | ||
| + | |||
| + | 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. | ||
| + | |||
| + | 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. | ||
| + | |||
| + | |}} | ||
Revision as of 16:27, 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
Serial
- gcc/4.7.2
- nco
System Variables
- HPC_NCO_DIR - installation directory
- HPC_NCO_BIN - executable binary directory
- HPC_NCO_LIB - library directory
- HPC_NCO_INC - include directory
Installation
See the NWChem_Install page for NWChem installation notes.