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International Parallel and Distributed Processing Symposium, IPDPS 2003

作者： Kikuchi, Hideaki Kalia, Rajiv K. Nakano, Aiichiro Vashishta, Priya Shimojo, Fuyuki Saini, Subhash Collaboratory for Multiscale Simulations Department of Computer Science Department of Physics and Astronomy Department of Materials Science Department of Biomedical Engineering University of Southern California Los AngelesCA90089 United States Concurrent Computing Laboratory for Materials Simulations Biological Computation and Visualization Center Department of Computer Science Department of Physics and Astronomy Louisiana State University Baton RougeLA70803 United States Faculty of Integrated Arts and Sciences Hiroshima University Higashi-Hiroshima739-8521 Japan IT Modeling and Simulation NASA Ames Research Center Moffett FieldCA94035 United States

ISBN: (纸本)0769519261

Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use spacetime multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance. © 2003 IEEE.

关键词： Scalability

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Scalability of a low-cost multi-Teraflop Linux cluster for high-end classical atomistic and quantum mechanical simulations

Scalability of a low-cost multi-Teraflop Linux cluster for h...

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International Symposium on Parallel and Distributed Processing (IPDPS)

作者： H. Kikuchi R.K. Kalia A. Nakano P. Vashishta F. Shimojo S. Saini Concurrent Computing Laboratory for Materials Simulations Biological Computation and Visualization Center Department of Computer Science Department of Physics & Astronomy Louisiana State University Baton Rouge LA USA Collaboratory for Multiscale Simulations Department of Computer Science Department of Physics & Astronomy Department of Materials Science Department of Biomedical Engineering University of Southern California Los Angeles CA USA Faculty of Integrated Arts and Sciences Hiroshima University Higashi Hiroshima Japan IT Modeling and Simulation NASA Ames Research Center Moffett Field CA USA

关键词： Scalability Linux Quantum mechanics Computational modeling Testing Density functional theory Clustering algorithms Concurrent computing High performance computing Load management

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Collaborative simulation grid: Multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan

Collaborative simulation grid: Multiscale quantum-mechanical...

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2002 IEEE/ACM Conference on Supercomputing, SC 2002

作者： Kikuchi, Hideaki Kalia, Rajiv K. Nakano, Aiichiro Vashishta, Priya Iyetomi, Hiroshi Ogata, Shuji Kouno, Takahisa Shimojo, Fuyuki Tsuruta, Kenji Saini, Subhash Computer Science Department Department of Materials Science Department of Physics and Astronomy Department of Biomedical Engineering University of Southern California United States Concurrent Computing Laboratory for Materials Simulations Department of Computer Science Department of Physics and Astronomy Louisiana State University United States Department of Physics Niigata University Japan Department of Applied Sciences Yamaguchi University Japan Faculty of Integrated Arts and Sciences Hiroshima University Japan Department of Electrical and Electronic Engineering Okayama University Japan IT Modeling and Simulation NASA Ames Research Center United States

ISBN: (纸本)076951524X

A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation based on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress. © 2002 IEEE.

关键词： Density functional theory

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Scalable atomistic simulation algorithms for materials research

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Scientific Programming 2002年第4期10卷 263-270页

作者： Nakano, Aiichiro Kalia, Rajiv K. Vashishta, Priya Campbell, Timothy J. Ogata, Shuji Shimojo, Fuyuki Saini, Subhash Department of Computer Science Dept. of Mat. Sci. and Engineering University of Southern California Los Angeles CA 90089 United States Concurrent Computing Lab. for MS Biol. Comp. and Visualization Center Louisiana State University Baton Rouge LA 70803 United States Department of Applied Sciences Yamaguchi University Ube 755-8611 Japan Faculty of Integrated Arts and Sci. Hiroshima University Higashi-Hiroshima 739-0046 Japan IT Modeling and Simulation NASA Ames Research Center Moffett Field CA 94035-1000 United States

A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD) simulations and quantum-mechanical (QM) calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and 111,000-atom QM calculations on 1,024 SP3 processors with parallel efficiency well over 90%. The production-quality programs also feature wavelet-based computational-space decomposition for adaptive load balancing, spacefilling-curve-based adaptive data compression with user-defined error bound for scalable I/O, and octree-based fast visibility culling for immersive and interactive visualization of massive simulation data.

关键词： Parallel algorithms

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A ROBUST TRUST REGION ALGORITHM FOR SOLVING GENERAL NONLINEAR PROGRAMMING

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Journal of Computational Mathematics 2001年第3期19卷 309-322页

作者： Xin-wei Liu Ya-xiang Yuan State Key Laboratory of Scientific and Engineering Computing Institute of Computational Mathematics and Scientific/Engineering ComputingAcademy of Mathematics and Systems SciencesChinese Academy of SciencesBeijing 100080China Faculty of Science and Arts Hebei University of TechnologyTianjin 300130China

Provides information on a study which presented a trust region approach for solving nonlinear constrained optimization. Algorithm of the trust region approach; Information on the global convergence of the algorithm; N... 详细信息

关键词： trust region algorithm nonlinear programming

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Initial Stages of Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations

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MRS Online Proceedings Library 2001年第1期634卷 761-766页

作者： Ogata, Shuji Iyetomi, Hiroshi Tsuruta, Kenji Shimojo, Fuyuki Nakano, Aiichiro Vashishta, Priya Kalia, Rajiv K. Loong, Chun-K. Department of Applied Sciences Yamaguchi University Ube Japan Department of Physics Niigata University Niigata Japan Department of Electrical and Electronic Engineering Okayama University Okayama Japan Faculty of Integrated Arts and Sciences Hiroshima University Higashi-Hiroshima Japan Concurrent Computing Laboratory for Materials Simulations Louisiana State University Baton Rouge USA Argonne National Laboratory Argonne USA

Variable-charge molecular dynamics simulation of 32 TiO2-nanoparticles with diameter 60Å is performed for 40 ps at 1 GPa and 1,400 K for both rutile and anatase phases, to investigate their phase-dependent sintering mechanisms. In the rutile case, the nanoparticles rotate around their centers during the first 20 ps. Varying degrees of neck formation between neighboring rutile-nanoparticles are found at ∼ 40 ps. In the anatase case, the nanoparticles maintain their original orientations. Similar degrees of neck formation are observed at contacting regions of the anatase nanoparticles.

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Intercluster Interaction of TiO2 Nanoclusters Using Variable-Charge Interatomic Potentials

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MRS Online Proceedings Library 2000年第1期581卷 667-672页

作者： Ogata, Shuji Iyetomi, Hiroshi Tsuruta, Kenji Shimojo, Fuyuki Kalia, Rajiv K. Nakano, Aiichiro Vashishta, Priya Department of Applied Sciences Yamaguchi University Ube Japan Department of Physics Niigata University Niigata Japan Departnent of Electrical and Electronic Engineering Okayama University Okayama Japan Faculty of Integrated Arts and Sciences Hiroshima University Higashi-Hiroshima Japan Concurrent Computing Laboratory for Materials Simulations Louisiana State University Baton Rouge USA

A new interatomic potential has been developed for molecular-dynamics simulations of TiO2 based on the formalism of Streitz and Mintmire [J. Adhesion Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity-equalization principle. The present potential reproduces various quantities of rutile crystal including vibrational density of states, static dielectric constants, melting temperature, elastic moduli, and surface relaxation. Calculated cohesive-energy and dielectric constants for anatase crystal agree well with experimental data. The potential is applied to TiO2 nanoclusters (size 60-80Å) for both anatase and rutile phases to analyze their equilibrium configuration and spacecharge distribution. Stable double-charge layer is found in the surface region of a spherical nanocluster for both rutile and anatase, resulting in enhanced Coulomb-repulsion between the nanoclusters at close proximity.

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Active Media Technology 1

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丛书名： Lecture Notes in Computer Science

1000年

作者： Aijun An Pawan Lingras Sheila Petty Runhe Huang

ISBN: (数字)9783642154706

ISBN: (纸本)9783642154690

This book constitutes the refereed proceedings of the 6th International;Conference on Active Media Technology, AMT 2010, held in Toronto, Canada, in August 2010.;The 52 revised full papers and 2 invited talks were carefully reviewed and selected for inclusion of the book. They are grouped in topcial sections on active computer systems and intelligent interfaces; adaptive Web sysetms and information foraging agents; AMT for semantic Web and Web 2.0; data mining, ontology mining and Web reasoning; e-commerce and Web services; entertainment and social applications of active media;;evaluation of active media and AMT based systems; intelligent information retrieval; machine learning and human-centered robotics; multi-agent systems; multi-modal processing, detection, recognition, and expression analysis; semantic computing for active media and AMT-based systems; smart digital media; Web-based social networks; and Web mining, wisdom Web and Web intelligence.

关键词： Computer engineering Computer Communication Networks Data Mining and Knowledge Discovery Information Systems Applications (incl. Internet) Artificial Intelligence Database Management

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Proceedings of the 8th International Ergonomics Conference 1

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丛书名： Advances in Intelligent Systems and computing

1000年

作者： Davor Sumpor Kristian Jambrošić Tanja Jurčević Lulić Diana Milčić Ivana Salopek Čubrić Irena Šabarić

ISBN: (数字)9783030669379

ISBN: (纸本)9783030669362;9783030669393

This book presents the proceedings of the 8th International Ergonomics Conference (ERGONOMICS), held in Zagreb, Croatia on December 2-5, 2020. By highlighting the latest theories and models, as well as cutting-edge technologies and applications, and by combining findings from a range of disciplines including engineering, design, robotics, healthcare, management, computer science, human biology and behavioral science, it provides researchers and practitioners alike with a comprehensive, timely guide on human factors and ergonomics. It also offers an excellent source of innovative ideas to stimulate future discussions and developments aimed at applying knowledge and techniques to optimize system performance, while at the same time promoting the health, safety and wellbeing of individuals. The proceedings include papers from researchers and practitioners, scientists and physicians, institutional leaders, managers and policy makers that contribute to constructing the Human Factors and Ergonomics approach across a variety of methodologies, domains and productive sectors.

关键词： User Interfaces and Human Computer Interaction Cognitive Psychology Computational Intelligence Structural Materials Industrial and Production engineering

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Intelligence Management 1

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丛书名： Advanced Information and Knowledge Processing

1000年

作者： Babak Akhgar Simeon Yates

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