Difference between revisions of "NWChem"
Jump to navigation
Jump to search
Moskalenko (talk | contribs) m (Text replacement - "#uppercase" to "uc") |
|||
| Line 37: | Line 37: | ||
==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_BIN - executable binary directory |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_LIB - library directory |
{{#if: {{#var: exe}}|==Manual execution instructions== | {{#if: {{#var: exe}}|==Manual execution instructions== | ||
Revision as of 21:22, 6 December 2019
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
- {{#lowercase: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)