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Title: 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 Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (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. Thu . "Transitioning NWChem to the Next Generation of Manycore Machines". United States. doi:.
@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 = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Nov 09 00:00:00 EST 2017},
month = {Thu Nov 09 00:00:00 EST 2017}
}

Book:
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