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GPU-accelerated charge mapping

Authors: Ahmed Sanaullah; Saiful A. Mojumder; Kathleen M. Lewis; Martin C. Herbordt;

GPU-accelerated charge mapping

Abstract

Charge Mapping is critical to electrostatics computations such as performed in Molecular Dynamics simulations. It reduces the complexity of evaluating long-range Coulombic forces by diffusing discrete particle charges onto a regular grid. Acceleration of this stage using GPUs is non-trivial, with the compute and memory intensive nature of the algorithm limiting performance benefits in naive implementations. In this paper, we explore methods for performing efficient charge mapping on GPUs. By utilizing available resources effectively and reducing compute and memory transactions, high throughput can be achieved. Our best case implementation shows > 14 × speed-up over existing GPU codes and > 25 × speed-up over production CPU codes such as NAMD.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
2
Average
Average
Average
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