New faster CHARMM molecular dynamics engine

We introduce a new faster molecular dynamics (MD) engine into the CHARMM software package. The new MD engine is faster both in serial (i.e., single CPU core) and parallel execution. Serial performance is approximately two times higher than in the previous version of CHARMM. The newly programmed para...

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Detalles Bibliográficos
Autores principales: Hynninen, Antti-Pekka, Crowley, Michael F
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BlackWell Publishing Ltd 2014
Materias:
Software News and Updates
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3966901/
https://www.ncbi.nlm.nih.gov/pubmed/24302199
http://dx.doi.org/10.1002/jcc.23501
Descripción
Sumario:We introduce a new faster molecular dynamics (MD) engine into the CHARMM software package. The new MD engine is faster both in serial (i.e., single CPU core) and parallel execution. Serial performance is approximately two times higher than in the previous version of CHARMM. The newly programmed parallelization method allows the MD engine to parallelize up to hundreds of CPU cores.

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