Long-Range MD Electrostatics Force Computation on FPGAs

Strong scaling of long-range electrostatic force computation, which is a central concern of long timescale molecular dynamics simulations, is challenging for CPUs and GPUs due to its complex communication structure and global communication requirements. The scalability challenge is seen especially i...

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Veröffentlicht in:	IEEE transactions on parallel and distributed systems 2024-10, Vol.35 (10), p.1690-1707
Hauptverfasser:	Bandara, Sahan, Ducimo, Anthony, Wu, Chunshu, Herbordt, Martin
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer architecture Electrostatics Electrostatics computation Fast Fourier transforms Field programmable gate arrays Force FPGA acceleration grid mapping Mathematical models molecular dynamics particle mesh ewald Vectors
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