An optimization scheme for molecular dynamics simulations of radiation effects

H. Zhu; R. S. Averback

doi:10.1016/0168-583X(93)95852-V

An optimization scheme for molecular dynamics simulations of radiation effects

Research output: Contribution to journal › Article › peer-review

Abstract

A method to reduce the CPU time required for molecular dynamics computer simulations of radiation damage problems has been developed. At each time step in the simulation, 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 criterion on the time interval since the forces on all atoms were updated is also employed. A savings in CPU time greater than a factor of 2 is obtained with negligible loss in accuracy.

Original language	English (US)
Pages (from-to)	334-338
Number of pages	5
Journal	Nuclear Inst. and Methods in Physics Research, B
Volume	83
Issue number	3
DOIs	https://doi.org/10.1016/0168-583X(93)95852-V
State	Published - Nov 1993
Externally published	Yes

ASJC Scopus subject areas

Nuclear and High Energy Physics
Instrumentation

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10.1016/0168-583X(93)95852-V

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title = "An optimization scheme for molecular dynamics simulations of radiation effects",

abstract = "A method to reduce the CPU time required for molecular dynamics computer simulations of radiation damage problems has been developed. At each time step in the simulation, 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 criterion on the time interval since the forces on all atoms were updated is also employed. A savings in CPU time greater than a factor of 2 is obtained with negligible loss in accuracy.",

author = "H. Zhu and Averback, {R. S.}",

note = "Funding Information: The authors wish to acknowledge the financial support of U.S. Dept. of Energy, Basic Energy Sciences under grants which is part of a collaborative research effort with Dr. M. Nastasi at Los Alamos National Laboratory, and DEFG02-91ER45439 at the University of Illinois. The authors are also grateful to the grants of time on the Cray-2 at National Energy Research Supercomputer Center at Livermore, CA, and to the National Center for Supercomputing Applications at the University of Illinois.",

year = "1993",

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doi = "10.1016/0168-583X(93)95852-V",

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T1 - An optimization scheme for molecular dynamics simulations of radiation effects

AU - Zhu, H.

AU - Averback, R. S.

N1 - Funding Information: The authors wish to acknowledge the financial support of U.S. Dept. of Energy, Basic Energy Sciences under grants which is part of a collaborative research effort with Dr. M. Nastasi at Los Alamos National Laboratory, and DEFG02-91ER45439 at the University of Illinois. The authors are also grateful to the grants of time on the Cray-2 at National Energy Research Supercomputer Center at Livermore, CA, and to the National Center for Supercomputing Applications at the University of Illinois.

PY - 1993/11

Y1 - 1993/11

N2 - A method to reduce the CPU time required for molecular dynamics computer simulations of radiation damage problems has been developed. At each time step in the simulation, 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 criterion on the time interval since the forces on all atoms were updated is also employed. A savings in CPU time greater than a factor of 2 is obtained with negligible loss in accuracy.

AB - A method to reduce the CPU time required for molecular dynamics computer simulations of radiation damage problems has been developed. At each time step in the simulation, 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 criterion on the time interval since the forces on all atoms were updated is also employed. A savings in CPU time greater than a factor of 2 is obtained with negligible loss in accuracy.

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An optimization scheme for molecular dynamics simulations of radiation effects

Abstract

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