Demonstrating the scalability of a molecular dynamics application on a petaflop computer

G. S. Almasi, C. Caşcaval, J. G. Castaños, M. Denneau, W. Donath, M. Eleftheriou, M. Giampapa, H. Ho, D. Lieber, J. E. Moreira, D. Newns, M. Snir, Jr Warren

Research output: Contribution to conferencePaperpeer-review


The IBM Blue Gene project has endeavored into the development of a cellular architecture computer with millions of concurrent threads of execution. One of the major challenges of this project is demonstrating that applications can successfully exploit this massive amount of parallelism. Starting from the sequential version of a well known molecular dynamics code, we developed a new application that exploits the multiple levels of parallelism in the Blue Gene cellular architecture. We perform both analytical and simulation studies of the behavior of this application when executed on a vow large number of threads. As a result, we demonstrate that this class of applications can execute efficiently on a large cellular machine.

Original languageEnglish (US)
Number of pages14
StatePublished - 2001
Externally publishedYes
Event2001 International Conference on Supercomputing - Sorento, Italy
Duration: Jun 17 2001Jun 21 2001


Other2001 International Conference on Supercomputing


  • Blue Gene
  • Cellular architecture
  • Massively parallel computing
  • Molecular dynamics
  • Performance evaluation

ASJC Scopus subject areas

  • General Computer Science


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