Scalable atomistic simulation algorithms for materials research

ABSTRACT

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.

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INDEX TERMS

Primary Classification:
  J. Computer Applications
  J.2 PHYSICAL SCIENCES AND ENGINEERING
      Subjects: Physics

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

  I. Computing Methodologies
  I.2 ARTIFICIAL INTELLIGENCE
      I.2.9 Robotics
          Subjects: Kinematics and dynamics

General Terms:
Algorithms, Design, Performance

Keywords:
data compression, density functional theory, load balancing, molecular dynamics, parallel computing, quantum mechanics, variable-charge molecular dynamics