Regensburg 2022 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 8: Data Analytics for Complex Systems (joint session DY/SOE)
DY 8.7: Vortrag
Montag, 5. September 2022, 16:45–17:00, H18
MDSuite: A post-processing engine for particle simulations — •Fabian Zills1, Samuel Tovey1, Francisco Torres-Herrador2, Christoph Lohrmann1, and Christian Holm1 — 1Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany — 2von Karman Institute for Fluid Dynamics, Rhode-St-Genese, Belgium
Particle-based simulations are experiencing a rapid growth wherein system sizes in the hundreds of thousands or even millions are becoming commonplace. With this growth in system size comes the additional challenge of post-processing the simulation data.
In this talk, we introduce the Python package MDSuite. MDSuite is designed for the post-processing of particle-based simulation in an efficient manner and on modern hardware. Built on top of TensorFlow, MDSuite calculators are fully parallelised, gpu-enabled, and, due to the use of modern data pipe-lining methods, completely memory safe. Furthermore, the use of HDF5 and SQL database structures enables effective tracking of calcualtion parameters as well as a compressed trajectory storage medium. We present MDSuite as a standalone package for the storage, analysis, and comparison of large-scale simulation studies.