Transitioning NWChem to the Next Generation of Manycore Machines
Abstract
The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM, AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.
- Authors:
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1422349
- Report Number(s):
- PNNL-SA-130902
49691; KC0302060
- DOE Contract Number:
- AC05-76RL01830
- Resource Type:
- Book
- Resource Relation:
- Related Information: Exascale Scientific Applications: Scalability and Performance Portability, 165-186
- Country of Publication:
- United States
- Language:
- English
- Subject:
- Environmental Molecular Sciences Laboratory
Citation Formats
Bylaska, Eric J., Apra, Edoardo, Kowalski, Karol, Jacquelin, Mathias, De Jong, Wibe A., Vishnu, Abhinav, Palmer, Bruce J., Daily, Jeffrey A., Straatsma, Tjerk P., Hammond, Jeff R., and Klemm, Michael. Transitioning NWChem to the Next Generation of Manycore Machines. United States: N. p., 2017.
Web.
Bylaska, Eric J., Apra, Edoardo, Kowalski, Karol, Jacquelin, Mathias, De Jong, Wibe A., Vishnu, Abhinav, Palmer, Bruce J., Daily, Jeffrey A., Straatsma, Tjerk P., Hammond, Jeff R., & Klemm, Michael. Transitioning NWChem to the Next Generation of Manycore Machines. United States.
Bylaska, Eric J., Apra, Edoardo, Kowalski, Karol, Jacquelin, Mathias, De Jong, Wibe A., Vishnu, Abhinav, Palmer, Bruce J., Daily, Jeffrey A., Straatsma, Tjerk P., Hammond, Jeff R., and Klemm, Michael. 2017.
"Transitioning NWChem to the Next Generation of Manycore Machines". United States.
@article{osti_1422349,
title = {Transitioning NWChem to the Next Generation of Manycore Machines},
author = {Bylaska, Eric J. and Apra, Edoardo and Kowalski, Karol and Jacquelin, Mathias and De Jong, Wibe A. and Vishnu, Abhinav and Palmer, Bruce J. and Daily, Jeffrey A. and Straatsma, Tjerk P. and Hammond, Jeff R. and Klemm, Michael},
abstractNote = {The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM, AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.},
doi = {},
url = {https://www.osti.gov/biblio/1422349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Nov 09 00:00:00 EST 2017},
month = {Thu Nov 09 00:00:00 EST 2017}
}