Multi-Million Atom Molecular Dynamics Simulations of Shocked Materials

Abstract

We describe a new extensible software system that performs multi-million atom molecular dynamics simulations. This new software system is based on a program environment and a set of components stored in shared object libraries that are executed by the program environment as specified by an XML description of the simulation. Fixed and scaled speedups for this software are demonstrated in molecular dynamics simulations of +/- quartz, using up 256 processors and up to 4.4 million atoms. Scaled speed up is over 80% of optimal on 256 processors and fixed speed up is also over 80% on 64 processors for system sizes as small as 1,000 atoms per processor. The outstanding scaling for both small and large systems is somewhat unusual, since other multimillion atom simulation codes tend to perform well only for very large systems.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2006
Accession Number
ADA481611

Entities

People

  • Betsy M. Rice
  • William D. Mattson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Algorithms
  • Boundaries
  • Computer Simulations
  • Computers
  • Crystals
  • Dynamics
  • Environment
  • Failure Mode And Effect Analysis
  • Materials
  • Military Research
  • Molecular Dynamics
  • Phase Diagrams
  • Phase Transformations
  • Silicates
  • Simulations
  • Transitions

Fields of Study

  • Computer science
  • Physics

Readers

  • Combustion science or combustion engineering.
  • Computational Fluid Dynamics (CFD)
  • Parallel and Distributed Computing.