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J Comput Chem. 2014 Feb 15;35(5):406-13. doi: 10.1002/jcc.23501. Epub 2013 Dec 2.

New faster CHARMM molecular dynamics engine.

Author information

1
Computational Science Center, National Renewable Energy Laboratory, Golden, Colorado, 80401.

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.

KEYWORDS:

CHARMM; domain decomposition; molecular dynamics; parallel programming

PMID:
24302199
PMCID:
PMC3966901
DOI:
10.1002/jcc.23501
[Indexed for MEDLINE]
Free PMC Article
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