Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs.

Yokelson, Dewi; Tkachenko, Nikolay V; Robey, Robert; Li, Ying Wai; Dub, Pavel A

Yokelson, Dewi; Tkachenko, Nikolay V; Robey, Robert; Li, Ying Wai; Dub, Pavel A.

Afiliação

Yokelson D; Applied Computer Science Division (CCS-7), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Tkachenko NV; Chemistry Division (C-IIAC), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Robey R; Computational Physics Division (XCP-2), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Li YW; Applied Computer Science Division (CCS-7), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Dub PA; Chemistry Division (C-IIAC), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

J Chem Inf Model ; 62(10): 2378-2386, 2022 05 23.

Article em En | MEDLINE | ID: mdl-35451847

Assuntos

Simulação de Dinâmica Molecular; Software

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Software / Simulação de Dinâmica Molecular Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos

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