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A Scalable Data-Privatization Threading Algorithm for Hybrid MPI/OpenMP Parallelization of Molecular Dynamics

Conference ·

Abstract not provided

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Organization:
USDOE
DOE Contract Number:
W-7405-ENG-48
OSTI ID:
1124966
Report Number(s):
LLNL-CONF-457414
Country of Publication:
United States
Language:
English

References (14)

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Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions journal December 2012
The fast Fourier Poisson method for calculating Ewald sums journal August 1994
GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation journal February 2008
GPU-accelerated molecular dynamics simulation for study of liquid crystalline flows journal August 2010
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems journal June 1993
Zonal methods for the parallel execution of range-limited N-body simulations journal January 2007
Hybrid Message-Passing and Shared-Memory Programming in a Molecular Dynamics Application On Multicore Clusters journal June 2009
Computing Performance: Game Over or Next Level? journal January 2011
Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh journal March 2012
Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters journal February 2011
An events based algorithm for distributing concurrent tasks on multi-core architectures journal February 2010
Simulating solidification in metals at high pressure: The drive to petascale computing journal September 2006

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