New Faster CHARMM Molecular Dynamics Engine

Antti Pekka Hynninen; Michael F. Crowley

doi:10.1002/jcc.23501

New Faster CHARMM Molecular Dynamics Engine

Antti Pekka Hynninen, Michael F. Crowley

Renewable Resources and Enabling Sciences Center

National Renewable Energy Laboratory

Research output: Contribution to journal › Article › peer-review

100 Scopus Citations

Abstract

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.

Original language	American English
Pages (from-to)	406-413
Number of pages	8
Journal	Journal of Computational Chemistry
Volume	35
Issue number	5
DOIs	https://doi.org/10.1002/jcc.23501 https://doi.org/10.1002/jcc.23501
State	Published - 2014

NREL Publication Number

NREL/JA-2700-60023

Keywords

CHARMM
domain decomposition
molecular dynamics
parallel programming

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title = "New Faster CHARMM Molecular Dynamics Engine",

abstract = "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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AB - 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.

KW - CHARMM

KW - domain decomposition

KW - molecular dynamics

KW - parallel programming

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DO - 10.1002/jcc.23501

M3 - Article

C2 - 24302199

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SP - 406

EP - 413

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

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New Faster CHARMM Molecular Dynamics Engine

Abstract

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Keywords

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