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A Grid Computing Environment for Enabling Large Scale Quantum Mechanical Simulations

  • Jack J. Dongarra
  • Padma Raghavan
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1971)

Abstract

This paper describes work-in-progress towards developing a simulation environment that utilizes recent advances in in the areas of grid middleware and computational kernels. Our goal is to develop an environment suitable for composing and deploying an overall highperformance, exible and robust software solution for large-scale quantum mechanical simulations.

Keywords

Pipeline Stage Tridiagonal Matrix Inverse Iteration Grid Computing Environment Computational Kernel 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    E. Anderson, Z. Bai, S. Blackford, C. Bischof, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, and D. Sorensen: LAPACK Users’ Guide, Third Edition. SIAM, Philadelphia, PA (1999)Google Scholar
  2. 2.
    J. Barlow, P. Raghavan, K. Teranishi, C. Yang, and R.C. Ward: Computing Eigenvectors of Sparse Matrices Using Inverse Iterations. In preparationGoogle Scholar
  3. 3.
    F. Berman and R. Wolski: AppLeS: Application Level Scheduling. See http://apples.ucsc.edu
  4. 4.
    L. S. Blackford, J. Choi, A. Cleary, E. D’Azevedo, J. Demmel, I. Dhillon, J. Dongarra, S. Hammarling, G. Henry, A. Petitet, K. Stanley, D. Walker, and R. C. Whaley: ScaLAPACK Users’ Guide. SIAM, Philadelphia, PA (1997)Google Scholar
  5. 5.
    H. Casanova and J. Dongarra: NetSolve: A Network Server for Solving Computational Science Problems. The International Journal of Supercomputing Applications, 11 (1997) 212–223CrossRefGoogle Scholar
  6. 6.
    K. M. Chandy, A. Rifkin, P. A. G. Sivilotti, J. Mandelson, M. Richardson, W. Tanaka, and L. Weisman: A Word-Wide Distributed System Using Java and the Internet. Proc. of the Fifth IEEE International Symposium of High-Performance Distributed Computing (1996)Google Scholar
  7. 7.
    J. W. Demmel: Applied Numerical Linear Algebra. SIAM, Philadelphia, PA (1997)Google Scholar
  8. 8.
    J. J. Dongarra, M. W. Berry, M. Beck, J. Gregor, M. A. Langston, T. Moore, J. S. Plank, P. Raghavan, M. G. Thomason, R. C. Ward, and R. M. Wolski: A Scalable Intracampus Research Grid. Available at website: http://www.cs.utk.edu/ sinrg, Funded by NSF-CISE
  9. 9.
    J. J. Dongarra, J. S. Plank, and P. Raghavan: Enabling Technology for HighPerformance Heterogeneous Clusters. National Science Foundation, $150,000 (1999)Google Scholar
  10. 10.
    I. Foster and C. Kesselman: Globus: A Metacomputing Infrastructure Toolkit. The International Journal of Supercomputing Applications (1997)Google Scholar
  11. 11.
    G. Fox and W. Furmanski: Web Technologies in High-Performance Distributed Computing. In Computational Grids (1998)Google Scholar
  12. 12.
    D. Gannon, R. Bramley, S. Diwan, B. Temko, N. Mukhi, K. Chiu, M. Govindaraju, M. Yechuri, and J. Villacis: Common Component Architecture. Available at website: http://www.cs.indiana.edu/ccat.
  13. 13.
    D. Gannon, R. Bramley, J. Villacis and A. Whitaker: Using the Grid to Support Software Component Systems. SIAM Conference on Parallel Processing (1999)Google Scholar
  14. 14.
    M. Snir, S. Otto, S. Huss-Lederman, D. Walker, and J. J. Dongarra: MPI: The Complete Reference. The MIT Press Cambridge, MA (1996)Google Scholar
  15. 15.
    G. Karypis and V. Kumar: METIS: Unstructured graph partitioning and sparse matrix ordering system. Technical Report, Department of Computer Science, University of Minnesota, Minneapolis, MN (1995)Google Scholar
  16. 16.
    M. Menon, E. Richter and K. R. Subbaswamy: Structural and Vibrational Properties of Fullerenes and Nanotubes in a Non-orthogonal Tight-Binding Scheme. J. Chem. Phys. 104 (1996).Google Scholar
  17. 17.
    M. Menon, R. Richter, P. Raghavan and K. Teranishi: Large Scale Quantum Mechanical Simulations of Carbon Wires. Superlattices and Microstructures 27 (2000) 577–581CrossRefGoogle Scholar
  18. 18.
    M. Menon and K.R. Subbaswamy: Non-orthogonal Tight-Binding Scheme for Silicon with Improved Transferability. Phys. Rev., 55 (1997)Google Scholar
  19. 19.
    B. Parlett: The Symmetric Eigenvalue Problem. Prentice Hall, Engle-wood Cliffs, NJ (1980)Google Scholar
  20. 20.
    P. Raghavan: DSCPACK: A Domain-Separator Cholesky Package for solving sparse linear systems on multiprocessors and NOWs using C and MPI. Available upon requestGoogle Scholar
  21. 21.
    A. M. Rao, E. Richter, S. Bandow, B. Chase, P. C. Eklund, K. A. Williams, S. Fang, K. R. Subbaswamy, M. Menon, A. Thess, R. E. Smalley, G. Dresselhaus, and M. S. Dresselhouse: Diameter-Selective Raman Scattering from Vibrational Modes in Carbon Nanotubes. Science 275(1997)Google Scholar
  22. 22.
    B. Smith, L. McInnes, and W. Gropp: PETSc 2.0 user’s manual. Mathematics and Computer Science Division, Argonne National Laboratory, Report ANL-95-11-Revision 2.0.22, (1997)Google Scholar
  23. 23.
    R.C. Ward, Talk on applications of eigenvalue computations (1999)Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • Jack J. Dongarra
    • 1
  • Padma Raghavan
    • 1
  1. 1.Department of Computer ScienceThe University of TennesseeKnoxville

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