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Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
Ramkumar V. Vadali
Yan Shi
Sameer Kumar
Laxmikant V. Kalé
Mark E. Tuckerman
Glenn J. Martyna
Published in:
J. Comput. Chem. (2004)
Keyphrases
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molecular dynamics
fine grained
coarse grained
high performance computing
massively parallel
protein folding
shared memory
molecular dynamics simulations
parallel computing
access control
computing resources
scientific data
computing systems
energy efficiency
high level
message passing
fault tolerance
parallel processing
database systems
data lineage