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An Economy of Molecular Dynamics Simulations of Non-equilibrium Phenomena in Physics

Author

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  • H. Zhu

    (Materials Research Laboratory University of Illinois at Urbana-Champaign Urbana, IL. 61801)

  • R.S. Averback

    (Materials Research Laboratory University of Illinois at Urbana-Champaign Urbana, IL. 61801;
    Department of Materials Science and Engineering University of Illinois at Urbana-Champaign Urbana, IL. 61801)

Abstract

A method to reduce the CPU time required for molecular dynamics computer simulations of nonequilibrium phenomena in physics has been developed. At each time step in the simulation of a solid system, a force calculation is performed on only those atoms that satisfy at least one of three criteria: (i) its distance moved, (ii) its acceleration, (iii) its change in acceleration. A fourth criteria on the time interval since the forces on all atoms were updated is also employed. For a gas system, forces of the atoms which fly freely in a certain time interval are not updated until these atoms move in a distance that is greater than a predetermined value. A savings in CPU time greater than a factor of two is obtained with negligible loss in accuracy.

Suggested Citation

  • H. Zhu & R.S. Averback, 1994. "An Economy of Molecular Dynamics Simulations of Non-equilibrium Phenomena in Physics," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 5(02), pages 291-293.
    • Handle: RePEc:wsi:ijmpcx:v:05:y:1994:i:02:n:s0129183194000349
    DOI: 10.1142/S0129183194000349
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