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.
authors.affiliation: Computational Science Center, National Renewable Energy Laboratory, Golden, Colorado, 80401.
authors.forename: Antti-Pekka
authors.initials: AP
authors.lastname: Hynninen
authors.forename: Michael F
authors.initials: MF
authors.lastname: Crowley
mesh_terms: D000465:Algorithms; D056004:Molecular Dynamics Simulation; D012984:Software; D013997:Time Factors
keywords: CHARMM; domain decomposition; molecular dynamics; parallel programming