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NAMD2: Greater Scalability for Parallel Molecular Dynamics
Laxmikant Kalé
, Robert Skeel
, Milind Bhandarkar
,
Robert Brunner
, Attila Gursoy
, Neal Krawetz
,
James Phillips
, Aritomo Shinozaki
, Krishnan Varadarajan
, Klaus Schulten
National Center for Supercomputing Applications (NCSA)
Physics
Siebel School of Computing and Data Science
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Keyphrases
Parallel Molecular Dynamics
100%
Parallel Machines
100%
Molecular Dynamics
50%
Computational Complexity
50%
Biomolecular Systems
50%
Dynamic Programming
50%
Programmer
50%
Numerical Techniques
50%
Numerical Algorithms
50%
Computational Challenges
50%
Workstation
50%
Spatial Decomposition
50%
C + +
50%
Load Balancing
50%
Charm++
50%
Multiple Parallel
50%
Modifiability
50%
Force Decomposition
50%
Application Domain
50%
Runtime Framework
50%
Running Calculation
50%
Periodic Load
50%
Energy Drift
50%
Benchmark Applications
50%
Computer Science
Parallel Machine
100%
Computational Complexity
50%
Dynamic Program
50%
Application Domain
50%
Interoperability
50%
Workstation Cluster
50%
Modifiability
50%
Application Benchmark
50%
Load Balancing
50%
Numerical Technique
50%
Chemical Engineering
Scalability
100%