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Parallel-in-time method for calculation of long-range electrostatic interactions - MaRDI portal

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Parallel-in-time method for calculation of long-range electrostatic interactions

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Publication:6511523

arXiv1309.1889MaRDI QIDQ6511523

Author name not available (Why is that?)


Abstract: Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space simulations, we suggest to calculate the bottleneck---the long-range interactions---parallel in time. This technical report aims to present the combination of parareal method and multilevel summation method. We thoroughly describe both methods and reasons for their particular combination. We also propose several optimizations that should provide the acceleration by an order of magnitude.












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