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Title:

AutoPas: Dynamic Algorithm Selection in Molecular Dynamics for Optimal Time and Energy

Document type:
Konferenzbeitrag
Contribution type:
Poster
Author(s):
Newcome, Samuel James; Gratl, Fabio Alexander; Muehlhaeusser, Markus; Neumann, Philipp; Bungartz, Hans-Joachim
Abstract:
The large computational cost of force calculations within Molecular Dynamics has led to the development of specialist algorithms such as Linked Cells or Verlet Lists, each with multiple parallelisation schemes. There is, however, no single best algorithm for all scenarios and architectures, and the best algorithm can vary across the domain of a simulation and can change over time. In this work, we will present AutoPas: a black-box particle simulation library that aims to select the fastest or...     »
Keywords:
AutoPas
Book / Congress title:
SIAM Conference on Parallel Processing (PP24)
Congress (additional information):
Baltimore, United States of America
Date of congress:
March 5 - 8, 2024
Publisher:
SIAM
Date of publication:
06.03.2024
Year:
2024
Quarter:
1. Quartal
Year / month:
2024-03
Month:
Mar
Language:
en
TUM Institution:
Department of Computer Science
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