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DTSTAMP:20260625T133340Z
LOCATION:Bldg. 6 - 001 - Plenary Room
DTSTART;TZID=Europe/Stockholm:20260630T122600
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UID:submissions.pasc-conference.org_PASC26_sess129_pos139@linklings.com
SUMMARY:P39 - Tuning the Performance of Three-Body Interactions in Molecul
 ar Dynamics
DESCRIPTION:Markus Mühlhäußer, Samuel James Newcome, Fabio Gratl-Gaßner, M
 anish Kumar Mishra, and Hans-Joachim Bungartz (Technical University of Mun
 ich)\n\nMolecular Dynamics (MD) simulations predict thermophysical propert
 ies, yet standard pair potentials can lack the desired accuracy for certai
 n applications. Introducing three-body potentials, such as the Axilrod-Tel
 ler-Muto model, improves results but poses significant computational chall
 enges. This work investigates neighbor-finding algorithms using AutoPas, a
  C++ library for auto-tuning short-ranged MD simulations. We adapt classic
 al pairwise approaches, such as Linked Cells and Verlet Lists, to handle t
 hree-body interactions. Results show that runtime disparities between thre
 e-body configurations are much larger than for their pairwise counterparts
 . We identify the "hit rate" (ratio of non-zero force computations to dist
 ance checks) as a critical factor, which is inherently lower for particle 
 triplets than for pairs. This requires a good algorithm to maintain a bala
 nce between the number of redundant checks and the memory costs. We provid
 e an extensive comparison of cell traversals and neighbor list generation 
 methods and discuss performance results across multiple scenarios. Further
 more, we highlight optimizations for SIMD vectorization of the force kerne
 l and analyze how the lower hit rate hinders achieving optimal theoretical
  speedups. Consequently, we demonstrate why dynamic auto-tuning is an even
  more important tool for the computation of three-body interactions.\n\nSe
 ssion Chair: Tobias Hodel (University of Bern, Switzerland)\n\n
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