Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Development of an Object-Oriented Program and a Special Purpose Parallel Computer for First Principles DVXα Calculations
Tohru SASAKIUmpei NAGASHIMAMasaru TSUKADA
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2000 Volume 6 Issue 4 Pages 165-174

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Abstract

We have developed a program for first principles DVXα calculations using an object-oriented programming language C++. Based on the program we have also developed a special purpose parallel computer for DVXα calculations, which realizes super high performance and cost-down of large scale DVXα calculation.
The special purpose computer consists one host-board (Sparc Station10/74MHz) and 16 acceleration-boards. 4 TI320C40 processors are equipped on a board. The acceleration-board system has 64 processors connected to each other by VME-bus.
The matrix elements generation step where more than 90% calculation time spends was parallelized on the system. In the case of Si78B6H53cluster, the special purpose computer is almost 40 times faster than that by a lone Sparc Station10 processor. Speed up of the matrix elements generation step is more than 100 times though 64 times is the theoretical maximum. Thus, super-linear speed up has been observed.

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© 2000 by the Chemical Software Society of Japan
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