LINKED LISTS AND THE METHOD OF LIGHTS IN MOLECULAR DYNAMICS SIMULATION - SEARCH FOR THE BEST METHOD OF FORCES EVALUATION IN SEQUENTIAL MD CODES

被引：5

作者：

Dzwinel, Witold ^{[1
]}

Bargiel, Monika ^{[1
]}

Kitowski, Jacek ^{[1
]}

Moscinski, Jacek ^{[1
]}

机构：

[1] Inst Comp Sci, PL-30059 Krakow, Poland

来源：

MOLECULAR SIMULATION | 1989年 / 4卷 / 04期

关键词：

Linked lists; method of lights; forces evaluation; list processing;

D O I：

10.1080/08927028908022365

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper two methods of forces evaluation used in the MD codes are presented and compared against the classical linked lists algorithm [3,4] and its modified version [S]. The first algorithm, so called the method of lights is a sequential version of the CYBER 205 vector oriented code [6]. A new algorithm of forces evaluation is also proposed, which incorporates advantages of the method of lights and the linked lists technique.

引用

页码：229 / 239

页数：11

共 8 条

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[7] MOLECULAR-DYNAMICS ON VECTOR COMPUTERS
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MOUNTAIN, RD
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[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1985, 61 (01) : 138 - 153
[8] COMPUTER EXPERIMENTS ON CLASSICAL FLUIDS .I. THERMODYNAMICAL PROPERTIES OF LENNARD-JONES MOLECULES
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[J]. PHYSICAL REVIEW, 1967, 159 (01): : 98 - +

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