New Faster CHARMM Molecular Dynamics Engine

Antti Pekka Hynninen, Michael F. Crowley

Research output: Contribution to journalArticlepeer-review

98 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 languageAmerican English
Pages (from-to)406-413
Number of pages8
JournalJournal of Computational Chemistry
Volume35
Issue number5
DOIs
StatePublished - 2014

NREL Publication Number

  • NREL/JA-2700-60023

Keywords

  • CHARMM
  • domain decomposition
  • molecular dynamics
  • parallel programming

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