research-article

Performance Improvement and Workflow Development of Virtual Diffraction Calculations

Authors:

Shawn P. Coleman,

Sudhakar Pamidighantam,

Lars Koesterke,

Douglas E. SpearotAuthors Info & Claims

XSEDE '14: Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment

Article No.: 61, Pages 1 - 7

https://doi.org/10.1145/2616498.2616552

Published: 13 July 2014 Publication History

Abstract

Electron and x-ray diffraction are well-established experimental methods used to explore the atomic scale structure of materials. In this work, a computational algorithm is presented to produce electron and x-ray diffraction patterns directly from atomistic simulation data. This algorithm advances beyond previous virtual diffraction methods by utilizing an ultra high-resolution mesh of reciprocal space which eliminates the need for a priori knowledge of the material structure. This paper focuses on (1) algorithmic advances necessary to improve performance, memory efficiency and scalability of the virtual diffraction calculation, and (2) the integration of the diffraction algorithm into a workflow across heterogeneous computing hardware for the purposes of integrating simulations, virtual diffraction calculations and visualization of electron and x-ray diffraction patterns.

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Digital Library

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http://www.unicore.eu.

Cited By

Wang ZShi XYang XHe WShi SMa X(2020)Atomistic simulation of martensitic transformations induced by deformation of α-Fe single crystal during the mode-I fractureJournal of Materials Science10.1007/s10853-020-05401-z56:3(2275-2295)Online publication date: 23-Oct-2020
https://doi.org/10.1007/s10853-020-05401-z
Nakandala SPamidighantam SYodage SDoshi NAbeysinghe EKankanamalage CMarru SPierce MGaither K(2016)Anatomy of the SEAGrid Science GatewayProceedings of the XSEDE16 Conference on Diversity, Big Data, and Science at Scale10.1145/2949550.2949591(1-8)Online publication date: 17-Jul-2016
https://dl.acm.org/doi/10.1145/2949550.2949591
Pamidighantam SNakandala SAbeysinghe EWimalasena CYodage SMarru SPierce M(2016)Community Science Exemplars in SEAGrid Science GatewayProcedia Computer Science10.1016/j.procs.2016.05.53580:C(1927-1939)Online publication date: 1-Jun-2016
https://dl.acm.org/doi/10.1016/j.procs.2016.05.535
Show More Cited By

Index Terms

Performance Improvement and Workflow Development of Virtual Diffraction Calculations
1. Applied computing
  1. Enterprise computing
    1. Business process management
  2. Physical sciences and engineering
    1. Physics
2. Social and professional topics
  1. Professional topics
    1. Management of computing and information systems
      1. Project and people management

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cover image ACM Other conferences

XSEDE '14: Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment

July 2014

445 pages

ISBN:9781450328937

DOI:10.1145/2616498

General Chair:
Scott Lathrop
National Center for Supercomputing Applications
,
Program Chair:
Jay Alameda
National Center for Supercomputing Applications

Copyright © 2014 ACM.

Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]

In-Cooperation

NSF: National Science Foundation
Drexel University
Indiana University: Indiana University

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Association for Computing Machinery

New York, NY, United States

Publication History

Published: 13 July 2014

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XSEDE '14

XSEDE '14: Annual Conference of the Extreme Science and Engineering Discovery Environment

July 13 - 18, 2014

GA, Atlanta, USA

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XSEDE '14 Paper Acceptance Rate 80 of 120 submissions, 67%;

Overall Acceptance Rate 129 of 190 submissions, 68%

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Cited By

Wang ZShi XYang XHe WShi SMa X(2020)Atomistic simulation of martensitic transformations induced by deformation of α-Fe single crystal during the mode-I fractureJournal of Materials Science10.1007/s10853-020-05401-z56:3(2275-2295)Online publication date: 23-Oct-2020
https://doi.org/10.1007/s10853-020-05401-z
Nakandala SPamidighantam SYodage SDoshi NAbeysinghe EKankanamalage CMarru SPierce MGaither K(2016)Anatomy of the SEAGrid Science GatewayProceedings of the XSEDE16 Conference on Diversity, Big Data, and Science at Scale10.1145/2949550.2949591(1-8)Online publication date: 17-Jul-2016
https://dl.acm.org/doi/10.1145/2949550.2949591
Pamidighantam SNakandala SAbeysinghe EWimalasena CYodage SMarru SPierce M(2016)Community Science Exemplars in SEAGrid Science GatewayProcedia Computer Science10.1016/j.procs.2016.05.53580:C(1927-1939)Online publication date: 1-Jun-2016
https://dl.acm.org/doi/10.1016/j.procs.2016.05.535
Coleman STschopp MWeinberger CSpearot D(2015)Bridging atomistic simulations and experiments via virtual diffraction: understanding homophase grain boundary and heterophase interface structuresJournal of Materials Science10.1007/s10853-015-9087-951:3(1251-1260)Online publication date: 27-May-2015
https://doi.org/10.1007/s10853-015-9087-9

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