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Hybrid Acceleration of a Molecular Dynamics Simulation Using Short-Ranged Potentials

Julian Hornich
Royal Institute of Technology, School of Engineering Sciences, Stockholm, Sweden
Royal Institute of Technology, 2013

@phdthesis{hornich2013hybrid,

   title={Hybrid Acceleration of a Molecular DynamicsSimulation Using Short-Ranged Potentials},

   author={Hornich, Julia},

   year={2013},

   school={KTH}

}

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Molecular dynamics simulations are a very useful tool to study the behavior and interaction of atoms and molecules in chemical and bio-molecular systems. With the fast rising complexity of such simulations hybrid systems with both, multi-core processors (CPUs) and multiple graphics processing units (GPUs), become more and more popular. To obtain an optimal performance this thesis presents and evaluates two different hybrid algorithms, employing all available compute capacity from CPUs and GPUs. The presented algorithms can be applied for short-range force calculations in arbitrary molecular dynamics simulations.
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