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
Linked Cell Traversal Algorithms for Three-Body Interactions in Molecular Dynamics
Jose Alfonso Pinzon Escobar, Markus MühlhäuÃer, Hans-Joachim Bungartz +1
In this work, algorithms for the parallel computation of three-body interactions in molecular dynamics are developed. While traversals for the computation of pair interactions are…
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…