Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session M48: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology II
8:00 AM–10:36 AM,
Wednesday, March 16, 2022
Room: McCormick Place W-471A
Sponsoring
Units:
DCOMP DCMP DCP DMP
Chair: Jack Wells, NVIDIA
Abstract: M48.00006 : MDSuite: A post-processing engine for particle simulations.*
9:48 AM–10:00 AM
Presenter:
Samuel J Tovey
(University of Stuttgart)
Authors:
Samuel J Tovey
(University of Stuttgart)
Christian L Holm
(University of Stuttgart)
Fabian Zills
(University of Stuttgart)
Francisco Torres-Herrador
(von Karman Institute for Fluid Dynamics, Rhode-St-Genese, Belgium)
Collaborations:
Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany, Aeronautics and Aerospace department, von Karman Institute for Fluid Dynamics, Rhode-St-Genese, Belgium, Thermo and Fluid dynamics (FLOW), Vrij
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.
*The research of F. Torres Herrador is supported by SB PhD fellowship1S58718N of the Research Foundation Flanders (FWO). C.H and S.Tacknowledge financial support from the German Funding Agency (DeutscheForschungsgemeinschaft DFG) under Germany’s Excellence Strategy EXC2075-390740016, and S. T is supported by a LGF stipend of the state ofBaden-Württemberg.
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