Subject: Re: CCL:TIMES FOR CALCULATIONS OVER THE YEARS--SOME ANSWERS

From: "Jan M.L. Martin" <[email-masked]>
Date: Fri, 23 Jul 1999 16:18:15 +0300 (IDT)

On Wed, 21 Jul 1999, E. Lewars wrote:

> The Summer 1993 edition of Gaussian NEWS says:
> Approx. times for single-point RHF/6-31G* calc on sym-triamino-trinitro-
> benzene (300 basis functions):
> 
> Polyatom (ca. 1967) on CDC 1604         200 years  (if it would run at all)
> G80                 on VAX 11/780       1 week     (if it would run at all)
> G88                 on Cray Y-MP        1   hr
>                     on IBM RS/6000      4.5 hr
>                        (Model 550)
> G92                 on Cray Y-MP        9   min
>                     on Cray C90         4.5 min
>                     on IBM RS/6000      1   hr
>                     on 486 DX/50       20   hr
>                        (a PC)
> ------
> (G98                 550 MHz Pentium III   ??? --EL)
  G98             on Alpha EV6 500 MHz   17 min  (converged to 1D-8)

JM

PS: that's only 282 basis functions for 6-31G*. 6-31G** would have been
300.

> 
> 
>   In "The Development of Computational Chemistry in the United States",
> by J. D. Bolcer and R. B. Hermann, Chapter 1 in _Reviews in Computational
> Chemistry_, Vol 5 (1994), it is said (page 12) that computers in 1989 were
> 100 000 (10^5) times faster than in 1959 [Coulson, speaking in 1959 +
> 30 years].
> 
>         E. Lewars
> 
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> 

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dr. Jan M.L. Martin          Senior Lecturer, Computational Chemistry
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