NDLI: The Grid Enablement and Sustainable Simulation of Multiscale Physics Applications

Content Provider	IEEE Xplore Digital Library
Author	Song, Y. Tanaka, Y. Takemiya, H. Nakano, A. Ogata, S. Sekiguchi, S.
Copyright Year	2009
Abstract	The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algorithm has been developed to simulate H diffusion in materials by our group, it is often not computationally feasible for large-scale models on a conventional single system. We thus gridify the NEB+MD/QM algorithm on the top of an integrated framework developed by our group. A two days simulation on H diffusion in alumina has been successfully carried out over a Trans-Pacific Grid infrastructure consisting of supercomputers provided by TeraGrid and AIST. In this paper, we describe the NEB+MD/QM algorithm, briefly introduce the framework middleware, present the grid enablement work, and report the techniques to achieve fault-tolerance and load-balance for sustainable simulation. We believe our experience is of benefit to both middleware developers and application users.
Starting Page	100
Ending Page	107
File Size	716971
Page Count	8
File Format	PDF
ISBN	9781424439355
DOI	10.1109/CCGRID.2009.33
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2009-05-18
Publisher Place	China
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Computational modeling Quantum computing Large-scale systems Grid computing Materials science and technology Quantum mechanics Middleware Fault tolerance Physics computing Computer industry MD/QM+NEB Grid Enablement Fault Tolerence Load Balance Large Scale Computation Long Time Computation TeraGrid
Content Type	Text
Resource Type	Article

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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