Newcome, Samuel James: Simulation-Tuned Time and Energy Optimisation for Multi-Site and 3-body Molecular Dynamics Simulations with AutoPas. CECAM Flagship Workshop: Perspectives and challenges of future HPC installations for atomistic and molecular simulations, 2024 mehr…
2022
Newcome, Samuel James: AutoPas: Optimising Multi-site Molecular Dynamics Simulations with Auto-tuning and Kokkos. European Seminar on Computing, 2022 mehr…
Newcome, Samuel James; Gratl, Fabio Alexander; Muehlhaeusser, Markus; Neumann, Philipp; Bungartz, Hans-Joachim: AutoPas: Dynamic Algorithm Selection in Molecular Dynamics for Optimal Time and Energy. SIAM Conference on Parallel Processing (PP24), SIAM, 2024Baltimore, United States of Americamehr…
2023
Newcome, Samuel James; Gratl, Fabio Alexander; Neumann, Philipp; Bungartz, Hans-Joachim: Towards the Smarter Tuning of Molecular Dynamics Simulations. SIAM Conference on Computational Science and Engineering (CSE23), SIAM, 2023Amsterdam, The Netherlandsmehr…
I usually have one or two student project topics available. Generally I supervise theses on auto-tuning in AutoPas, Multi-Site Molecular Dynamics, and algorithms for 3-body force interactions in Molecular Dynamics. Please send me an email if you are interested, and let me know of any relevant experience you have in the fields of Scientific Computing or High Performance Computing.
Lerchner, Manuel: Exploring Fuzzy Tuning Technique for Molecular Dynamics Simulations in AutoPas. Bachelorarbeit, 2024 mehr…
Martin, David: Evaluation of the Multiple Time-Stepping Method for 3-Body Molecular Dynamics Simulations. IDP-Arbeit, 2024 mehr…
Pazar, Abdulkadir: Optimizing Algorithm Selection in AutoPas with Decision Trees and Random Forests. , 2024 mehr…
Riemenschneider, Johannes: Evaluating Data Structures in Multi-Site Molecular Dynamics. Bachelorarbeit, 2024 mehr…
Tanjaya, Ivander Alson: Simulation of Supercooled Argon Gas using the Smoothed Lennard-Jones Potential in md-flexible. Bachelorarbeit, 2024 mehr…
von Milczewski, Kristin: Development of a Microbenchmarking Framework for Enhanced Parameter Selection in AutoPas. Bachelorarbeit, 2024 mehr…
2023
Abdurakhmanov, Raul: Algorithmic Optimizations for Three-body Interactions in Molecular Dynamics Simulations. Bachelorarbeit, 2023 mehr…
Asch, Daniel: Auto-Tuning Verlet List Skin Lengths in AutoPas. Bachelorarbeit, 2023 mehr…
Behrami, Qendrim: Vectorization of the Lennard-Jones Potential for Multi-Site Molecules in AutoPas. Bachelorarbeit, 2023 mehr…
Gall, Luis: An Exploration of Different Approaches for Implementing Verlet Lists in AutoPas. Bachelorarbeit, 2023 mehr…
Hang, Simon: Evaluation of Julia as a Suitable Language for Developing a Molecular Dynamics Simulator with AutoPas as a Backend. Bachelorarbeit, 2023 mehr…
Hocks, Alex: Exploring Adaptive Resolution Simulation for Large Scale Systems with ls1-Mardyn. Bachelorarbeit, 2023 mehr…
Mayr, Maximilian: Integrating Three-Body Interactions for Molecular Dynamics Simulation into SimpleMD. Bachelorarbeit, 2023 mehr…
Quedzuweit, Robin: Comparison of performance-portable Vectorization Tools for the Lennard-Jones Force Calculation. Bachelorarbeit, 2023 mehr…
2022
Laumeyer, Leonhard: Can Reinforcement Learning be used to improve the autotuning process within AutoPas? Bachelorarbeit, 2022 mehr…
Martin, David: A Comparison of Three-body Algorithms for Molecular Dynamics Simulations. Bachelorarbeit, 2022 mehr…
Teaching
Summer Semester 2024
Exercise Sessions & Exam Organisation: Modelling and Simulation
