AN OPTIMIZATION SCHEME FOR MOLECULAR-DYNAMICS SIMULATIONS OF RADIATION EFFECTS

被引：15
|
作者：
ZHU, H
AVERBACK, RS
机构：
[1] UNIV ILLINOIS,DEPT MAT SCI & ENGN,URBANA,IL 61801
[2] UNIV ILLINOIS,MAT RES LAB,URBANA,IL 61801
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 1993年 / 83卷 / 03期
关键词：
D O I：
10.1016/0168-583X(93)95852-V
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
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.
引用
收藏
页码：334 / 338
页数：5
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