Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform

Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06

Volumn , Issue , 2006, Pages

  Gygi, Francois ^a   Draeger, Erik W ^b   Schulz, Martin ^b   De Supinski, Bronis R ^b   Gunnels, John A ^c   Austel, Vernon ^c   Sexton, James C ^c   Franchetti, Franz ^d   Kral, Stefan ^e   Ueberhuber, Christoph W ^e   Lorenz, Juergen ^e  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c IBM T J WATSON RESEARCH CENTER   (United States)

^d CARNEGIE MELLON UNIVERSITY   (United States)

^e VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Ab initio simulations; BlueGene L; Electronic structure; First principles molecular dynamics; Parallel computing; Qbox

Indexed keywords

AB INITIO SIMULATIONS; FIRST-PRINCIPLES SIMULATIONS; PARALLEL EFFICIENCY; QBOX;

COMPUTER SIMULATION; MOLECULAR DYNAMICS; PARALLEL PROCESSING SYSTEMS; QUANTUM COMPUTERS; SUPERCOMPUTERS;

ELECTRONIC STRUCTURE;

EID: 34548239117     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1145/1188455.1188502     Document Type: Conference Paper

References (15)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
2. For a review, see e.g. M. Parrinello, "From. Silicon to RNA: the Coming of Age of First-Principles Molecular Dynamics" Sol. St. Comm. 103, 107 (1997).
3. W. Kohn and L.J.Sham, Phys. Rev. A140, 1133 (1965).
4. F. Gygi, "Qbox: a large-scale parallel implementation of First-Principles Molecular Dynamics" (http://es.lab.ucdavis.edu).
5. For a review, see e.g. F. Gygi and G. Galli, "Ab initio simulations in extreme conditions", Materials Today 8, 26-32 (2005).
6. N. R. Adiga et al., "An overview of the BlueGene/L supercomputer" SC2002 - High Performance Networking and Computing, 2002.
7. F. Gygi, E.W. Draeger, B.R. de Supinski, R.K. Yates, F. Franchetti, S. Kral, J. Lorenz, C.W. Ueberhuber, J.A. Gunnels, J.C. Sexton, "Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code," SC2005, 2005.
8. L. Bachega, S. Chatterjee, K. Dockser, J. Gunnels, M. Gupta, F. Gustavson, C. Lapkowski, G. Liu, M. Mendell, C. Wait, T.J.C. Ward, "A High-Performance SIMD Floating Point Unit Design for BlueGene/L: Architecture, Compilation, and Algorithm. Design" PACT, 2004.
9. 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, R.C.Whaley, "ScaLAPACK Users' Guide" SIAM, Philadelphia, (1997).
10. M. Frigo and S. G. Johnson: FFTW: an adaptive software architecture for the FFT, Proceedings of ICASSP 1998, Vol.3, pages 1381-1384
11. J. Lorenz, S. Kral, F. Franchetti, C. W. Ueberhuber: Vectorization techniques for the BlueGene/L double FPU, IBM Journal, of Research and Development, Vol. 49, No. 2/3, 2005, pages 437-446
12. S. Kral: FFTW-GEL Homepage: http://www.co.mplang.tuwien.ac.at/skral/ fftwgel.html
13. Franchetti, S. Krai, J. Lorenz, C. W. Ueberhuber: Efficient Utilization of SIMD Extensions, Proceedings of the IEEE Special Issue on "Program Generation, Optimization, and Adaptation," Vol. 93, No. 2, 2005, pages 409-425.
14. N.T. Karonis, B.R. de Supinski, I. Foster, W. Gropp, E. Lusk, J. Bresnahan, "Exploiting Hierarchy in Parallel Computer Networks to Optimize Collective Operation Performance," 14th International Parallel and Distributed Processing Symposium (IPDPS 2000), Cancun, Mexico, May 1-5, 2000.
15. Graphs in Figure 2 were generated with YED (http://www.yworks.com/).