AN OPTIMIZED MD PROGRAM FOR THE VECTOR COMPUTER CYBER-205

被引：37

作者：

BRODE, S

AHLRICHS, R

机构：

[1] Univ Karlsruhe, Karlsruhe, West Ger, Univ Karlsruhe, Karlsruhe, West Ger

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1986年 / 42卷 / 01期

关键词：

COMPUTER SIMULATION - LIQUIDS;

D O I：

10.1016/0010-4655(86)90230-4

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The potential of supercomputers for MD simulation runs is explored for the CYBER 205 vector computer in the treatment of molecular liquids with site-site interaction potentials. Careful vectorization and optimization of remaining scalar codes is shown to reduce the CPU time to 7% as compared to the original code. The advantage of avoiding IO completely by computing time correlation functions in the course of the MD run is demonstrated. Special emphasis is given to optimized data structures and data flow in order to minimize start up times and to exploit the hardware features of the CYBER 205.

引用

收藏

页码：51 / 57

页数：7

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