MDSuite: A post-processing engine for particle simulations.
ORAL
Abstract
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.
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.
–
Publication: MDSuite: A post-processing engine for particle simulations. (Planned paper)
Presenters
-
Samuel J Tovey
- University of Stuttgart