IMD: A software package for molecular dynamics studies on parallel computers

被引：237

作者：

Stadler, J ^{[1
]}

Mikulla, R ^{[1
]}

Trebin, HR ^{[1
]}

机构：

[1] Univ Stuttgart, Inst Theoret & Angew Phys, D-70550 Stuttgart, Germany

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS C | 1997年 / 8卷 / 05期

关键词：

molecular dynamics; short range forces; massively parallel computers; large scale simulations; cell algorithm;

D O I：

10.1142/S0129183197000990

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We report on implementation and performance of the program IMD, designed for short range molecular dynamics simulations on massively parallel computers. After a short explanation of the cell-based algorithm, its extension to parallel computers as well as two variants of the communication scheme are discussed. We provide performance numbers for simulations of different sizes and compare them with values found in the literature. Finally we describe two applications, namely a very large scale simulation with more than 1.23 x 10(9) atoms, to our knowledge the largest published MD simulation up to this day and a simulation of a crack propagating in a two-dimensional quasicrystal.

引用

页码：1131 / 1140

页数：10

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