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Optimizing legacy molecular dynamics software with directive-based offload.
W. Michael Brown
Jan-Michael Y. Carrillo
Nitin Gavhane
Foram M. Thakkar
Steven J. Plimpton
Published in:
Comput. Phys. Commun. (2015)
Keyphrases
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molecular dynamics
software systems
high performance computing
software development
computer systems
source code
numerical simulations
scientific data
protein folding
data management
intelligent agents
fluid flow
molecular dynamics simulations