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Title: Massively parallel X-ray scattering simulations

Abstract

Although present X-ray scattering techniques can provide tremendous information on the nano-structural properties of materials that are valuable in the design and fabrication of energy-relevant nano-devices, a primary challenge remains in the analyses of such data. In this paper we describe a high-performance, flexible, and scalable Grazing Incidence Small Angle X-ray Scattering simulation algorithm and codes that we have developed on multi-core/CPU and many-core/GPU clusters. We discuss in detail our implementation, optimization and performance on these platforms. Our results show speedups of ~125x on a Fermi-GPU and ~20x on a Cray-XE6 24-core node, compared to a sequential CPU code, with near linear scaling on multi-node clusters. To our knowledge, this is the first GISAXS simulation code that is flexible to compute scattered light intensities in all spatial directions allowing full reconstruction of GISAXS patterns for any complex structures and with highresolutions while reducing simulation times from months to minutes.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1567604
Resource Type:
Conference
Journal Name:
SC '12: Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis; 10-16 Nov. 2012; Salt Lake City, UT, USA
Additional Journal Information:
Conference: SC '12: Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis
Country of Publication:
United States
Language:
English

Citation Formats

Sarje, Abhinav, Li, Xiaoye S., Chourou, Slim, Chan, Elaine R., and Hexemer, Alexander. Massively parallel X-ray scattering simulations. United States: N. p., 2012. Web. doi:10.1109/SC.2012.76.
Sarje, Abhinav, Li, Xiaoye S., Chourou, Slim, Chan, Elaine R., & Hexemer, Alexander. Massively parallel X-ray scattering simulations. United States. doi:10.1109/SC.2012.76.
Sarje, Abhinav, Li, Xiaoye S., Chourou, Slim, Chan, Elaine R., and Hexemer, Alexander. Thu . "Massively parallel X-ray scattering simulations". United States. doi:10.1109/SC.2012.76.
@article{osti_1567604,
title = {Massively parallel X-ray scattering simulations},
author = {Sarje, Abhinav and Li, Xiaoye S. and Chourou, Slim and Chan, Elaine R. and Hexemer, Alexander},
abstractNote = {Although present X-ray scattering techniques can provide tremendous information on the nano-structural properties of materials that are valuable in the design and fabrication of energy-relevant nano-devices, a primary challenge remains in the analyses of such data. In this paper we describe a high-performance, flexible, and scalable Grazing Incidence Small Angle X-ray Scattering simulation algorithm and codes that we have developed on multi-core/CPU and many-core/GPU clusters. We discuss in detail our implementation, optimization and performance on these platforms. Our results show speedups of ~125x on a Fermi-GPU and ~20x on a Cray-XE6 24-core node, compared to a sequential CPU code, with near linear scaling on multi-node clusters. To our knowledge, this is the first GISAXS simulation code that is flexible to compute scattered light intensities in all spatial directions allowing full reconstruction of GISAXS patterns for any complex structures and with highresolutions while reducing simulation times from months to minutes.},
doi = {10.1109/SC.2012.76},
journal = {SC '12: Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis; 10-16 Nov. 2012; Salt Lake City, UT, USA},
number = ,
volume = ,
place = {United States},
year = {2012},
month = {11}
}

Conference:
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