Massively parallel X-ray scattering simulations

Author

Sarje, Abhinav ; Li, Xiaoye S. ; Chourou, S. ; Chan, E.R. ; Hexemer, Alexander

Author_Institution

Comput. Res. Div., Lawrence Berkeley Nat. Lab., Berkeley, CA, USA

fYear

2012

fDate

10-16 Nov. 2012

Firstpage

1

Lastpage

11

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.

Keywords

X-ray scattering; data analysis; design engineering; graphics processing units; materials science computing; multiprocessing systems; nanofabrication; Cray-XE6 24-core; Fermi-GPU; GISAXS simulation code; X-ray scattering technique; data analysis; energy-relevant nanodevice; graphics processing unit; grazing incidence small angle X-ray scattering simulation; many-core-GPU cluster; massively parallel X-ray scattering simulation; material nanostructural property; multicore-CPU cluster; nanodevice design; nanodevice fabrication; near linear scaling; sequential CPU code; Analytical models; Computational modeling; Graphics processing units; Instruction sets; Matrix decomposition; Scattering; Shape;

fLanguage

English

Publisher

ieee

Conference_Titel

High Performance Computing, Networking, Storage and Analysis (SC), 2012 International Conference for

Conference_Location

Salt Lake City, UT

ISSN

2167-4329

Print_ISBN

978-1-4673-0805-2

Type

conf

DOI

10.1109/SC.2012.76

Filename

6468506