Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code.

Jürg Hutter Alessandro Curioni

Published in: Parallel Comput. (2005)

Keyphrases

molecular dynamics
level parallelism
scientific data
high performance computing
protein folding
molecular dynamics simulations
source code
instruction set
multi core processors
sensor networks
fluid flow
database systems
data collection