Transitioning NWChem to the Next Generation of Manycore Machines

Book · Thu Nov 09 04:00:00 EST 2017

OSTI ID:1422349

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

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1422349
• Report Number(s): PNNL-SA-130902; 49691; KC0302060
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory