460452 Freud: A Software Suite for High-Throughput Simulation Analysis

Tuesday, November 15, 2016: 1:44 PM
Yosemite A (Hilton San Francisco Union Square)
Eric S. Harper1, Matthew Spellings2, Joshua A. Anderson3 and Sharon C. Glotzer3, (1)Materials Science & Engineering, University of Michigan, Ann Arbor, MI, (2)Chemical Engineering, University of Michigan, Ann Arbor, MI, (3)Department of Chemical Engineering, University of Michigan, Ann Arbor, MI

Computer simulation is an indispensable tool for the study of a variety of systems, including biological and nanoscale systems. As simulations scale to increasingly powerful supercomputing clusters, so too does the size of the data produced, as well as the difficulty in analyzing these data. We present Freud, a simulation analysis software suite for efficient analysis of simulation data. Freud makes no assumptions about the system being analyzed, allowing for general analysis methods to be applied to nearly any type of simulation. Written with modern simulation and data analysis workflows in mind, Freud provides a Python interface to fast, parallel C++ analysis routines, and runs efficiently on laptops, workstations, and supercomputing clusters. Freud includes standard analysis methods such as the radial distribution function, as well as new methods including the potential of mean force and torque and local crystal environment analysis. Used in conjunction with simulation software such as HOOMD-Blue, Freud can analyze simulations in real time, allowing for smart simulations that adapt to the current state of the system, enabling the study of phenomena such as nucleation and growth.

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