3 papers
cs.DC2025
Tuning of Vectorization Parameters for Molecular Dynamics Simulations in AutoPas
Luis Gall, Samuel James Newcome, Fabio Alexander Gratl +3
Molecular Dynamics simulations can help scientists to gather valuable insights for physical processes on an atomic scale. This work explores various techniques for SIMD vectorizati…
cs.CE2025
The Multiple Time-Stepping Method for 3-Body Interactions in High Performance Molecular Dynamics Simulations
David Martin, Samuel James Newcome, Markus MühlhäuÃer +3
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial to…
cs.CE2025
Algorithm Selection in Short-Range Molecular Dynamics Simulations
Samuel James Newcome, Fabio Alexander Gratl, Manuel Lerchner +3
Numerous algorithms and parallelisations have been developed for short-range particle simulations; however, none are optimally performant for all scenarios. Such a concept led to t…