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

H. Zhu and R.S. Averback
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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;

International Journal of Modern Physics C (IJMPC), 1994, vol. 05, issue 02, 291-293

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.

Date: 1994
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DOI: 10.1142/S0129183194000349

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