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 more…
2022
Newcome, Samuel James: AutoPas: Optimising Multi-site Molecular Dynamics Simulations with Auto-tuning and Kokkos. European Seminar on Computing, 2022 more…
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 Americamore…
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 Netherlandsmore…
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. Bachelor thesis, 2024 more…
Martin, David: Evaluation of the Multiple Time-Stepping Method for 3-Body Molecular Dynamics Simulations. IDP-Arbeit, 2024 more…
Riemenschneider, Johannes: Evaluating Data Structures in Multi-Site Molecular Dynamics. Bachelor thesis, 2024 more…
Tanjaya, Ivander Alson: Simulation of Supercooled Argon Gas using the Smoothed Lennard-Jones Potential in md-flexible. Bachelor thesis, 2024 more…
von Milczewski, Kristin: Development of a Microbenchmarking Framework for Enhanced Parameter Selection in AutoPas. Bachelor thesis, 2024 more…
2023
Abdurakhmanov, Raul: Algorithmic Optimizations for Three-body Interactions in Molecular Dynamics Simulations. Bachelor thesis, 2023 more…
Asch, Daniel: Auto-Tuning Verlet List Skin Lengths in AutoPas. Bachelor thesis, 2023 more…
Behrami, Qendrim: Vectorization of the Lennard-Jones Potential for Multi-Site Molecules in AutoPas. Bachelor thesis, 2023 more…
Gall, Luis: An Exploration of Different Approaches for Implementing Verlet Lists in AutoPas. Bachelor thesis, 2023 more…
Hang, Simon: Evaluation of Julia as a Suitable Language for Developing a Molecular Dynamics Simulator with AutoPas as a Backend. Bachelor thesis, 2023 more…
Hocks, Alex: Exploring Adaptive Resolution Simulation for Large Scale Systems with ls1-Mardyn. Bachelor thesis, 2023 more…
Mayr, Maximilian: Integrating Three-Body Interactions for Molecular Dynamics Simulation into SimpleMD. Bachelor thesis, 2023 more…
Quedzuweit, Robin: Comparison of performance-portable Vectorization Tools for the Lennard-Jones Force Calculation. Bachelor thesis, 2023 more…
2022
Laumeyer, Leonhard: Can Reinforcement Learning be used to improve the autotuning process within AutoPas? Bachelor thesis, 2022 more…
Martin, David: A Comparison of Three-body Algorithms for Molecular Dynamics Simulations. Bachelor thesis, 2022 more…
Teaching
Summer Semester 2024
Exercise Sessions & Exam Organisation: Modelling and Simulation
