MESSAGE-PASSING MULTICELL MOLECULAR-DYNAMICS ON THE CONNECTION MACHINE 5

被引：69

作者：

BEAZLEY, DM

LOMDAHL, PS

机构：

[1] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87545

[2] LOS ALAMOS NATL LAB,ADV COMP LAB,LOS ALAMOS,NM 87545

来源：

PARALLEL COMPUTING | 1994年 / 20卷 / 02期

关键词：

MOLECULAR DYNAMICS SIMULATION; DISTRIBUTED MEMORY MULTICOMPUTER; CONNECTION MACHINE-5 (CM-5); TIMING RESULTS; MESSAGE-PASSING MODEL; SCALING MODEL;

D O I：

10.1016/0167-8191(94)90080-9

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

We present a new scalable algorithm for short-range molecular dynamics simulations on distributed memory MIMD multicomputers based on a message-passing multi-cell approach. We have implemented the algorithm on the Connection Machine 5 (CM-5) and demonstrate that meso-scale molecular dynamics with more than 10(8) particles is now possible on massively parallel MIMD computers. Typical runs show single particle update-times of 0.15 mus in 2 dimensions (2D) and approximately 1 mus in 3 dimensions (3D) on a 1024 node CM-5 without vector units, corresponding to more than 1.8 Gflops overall performance. We also present a scaling equation which agrees well with actually observed timings.

引用

页码：173 / 195

页数：23

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