Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code

ABSTRACT

We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L supercomputer. Qbox is an FPMD implementation specifically designed for large-scale parallel platforms such as BlueGene/L. Strong scaling tests for a Materials Science application show an 86% scaling efficiency between 1024 and 32,768 CPUs. Measurements of performance by means of hardware counters show that 36% of the peak FPU performance can be attained.

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INDEX TERMS

Primary Classification:
  C. Computer Systems Organization
  C.5 COMPUTER SYSTEM IMPLEMENTATION
      C.5.1 Large and Medium ("Mainframe") Computers
          Subjects: Super (very large) computers

Additional Classification:
  G. Mathematics of Computing
  G.1 NUMERICAL ANALYSIS
      G.1.0 General
          Subjects: Parallel algorithms

  J. Computer Applications
  J.2 PHYSICAL SCIENCES AND ENGINEERING
      Subjects: Chemistry

General Terms:
Algorithms, Design, Experimentation, Measurement, Performance

Keywords:
Electronic structure. Molecular Dynamics. Ab initio simulations. First-principles simulations. Parallel computing. BlueGene/L.