BEAM: A computational workflow system for managing and modeling material characterization data in HPC environments

Conference · Fri Jan 01 00:00:00 EST 2016

DOI:https://doi.org/10.1016/j.procs.2016.05.410· OSTI ID:1261355

Lingerfelt, Eric J ^[1]; Endeve, Eirik ^[1]; Ovchinnikov, Oleg S ^[1]; Borreguero Calvo, Jose M ^[1]; Park, Byung H ^[1]; Archibald, Richard K ^[1]; Symons, Christopher T ^[1]; Kalinin, Sergei V ^[1]; Messer, Bronson ^[1]; Shankar, Mallikarjun ^[1]; Jesse, Stephen ^[1]

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1. ORNL

Improvements in scientific instrumentation allow imaging at mesoscopic to atomic length scales, many spectroscopic modes, and now with the rise of multimodal acquisition systems and the associated processing capability the era of multidimensional, informationally dense data sets has arrived. Technical issues in these combinatorial scientific fields are exacerbated by computational challenges best summarized as a necessity for drastic improvement in the capability to transfer, store, and analyze large volumes of data. The Bellerophon Environment for Analysis of Materials (BEAM) platform provides material scientists the capability to directly leverage the integrated computational and analytical power of High Performance Computing (HPC) to perform scalable data analysis and simulation via an intuitive, cross-platform client user interface. This framework delivers authenticated, push-button execution of complex user workflows that deploy data analysis algorithms and computational simulations utilizing the converged compute-and-data infrastructure at Oak Ridge National Laboratory s (ORNL) Compute and Data Environment for Science (CADES) and HPC environments like Titan at the Oak Ridge Leadership Computing Facility (OLCF). In this work we address the underlying HPC needs for characterization in the material science community, elaborate how BEAM s design and infrastructure tackle those needs, and present a small sub-set of user cases where scientists utilized BEAM across a broad range of analytical techniques and analysis modes.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1261355
• Resource Relation: Journal Volume: 80; Conference: International Conference on Computational Science, San Diego, CA, USA, 20160606, 20160608
• Country of Publication: United States
• Language: English