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Re: [sdpd] Re: McMaille V2.0
Dear Prof. Le Bail,
I am not able to get your program "McMaille-v3.zip" from
http://www.cristal.org/McMaille/McMaille-v3.html
or
http://www.cristal.org/McMaille/McMaille-v3.html
Downloading from both the sites result "McMaille.zip" (size 238,812
bytes), which is the same as that of version 2.
Is it somewhere else?
Sincerely
Chandan Mazumdar
On Thu, 19 Sep 2002, Armel Le Bail wrote:
> Joerg Bergmann wrote:
> >Armel Le Bail wrote:
> > > Even if not
> > > fast enough, McMaille can test 1000 cells per second on a
> > > processor running at 2.4GHz, corresponding to 3000 Le Bail
> > > fits.
> >
> >A similar approach is done by the EFLECH/INDEX combination
> >as available on
> >www.bgmn.de/related_download.html
> >On a 400 MHz Pentium II, I have measured 30000 cells per second.
> >As I think, INDEX will reach ~ 200000 cells per second
> >on modern processors.
>
> Thanks to that discussion, I tried to improve McMaille and could
> obtain 20000 cells per second in cubic case (the most complex
> triclinic is explored at 7000 cells/sec) by using a columnar peak
> shape more simple than the previous Gaussian ones. I don't know
> how INDEX is working exactly, but I would say that doing Monte
> Carlo on the raw powder pattern (or on a pseudo powder pattern)
> for indexing is yet too slow. The most complex problem solved to
> date by McMaille is the triclinic example distributed inside of
> the TREOR package (Test6.dat file in the McMaille package).
> That small cell (V < 200 A**3) needed to make 74.000.000 tests
> by the Monte Carlo approach, requiring 3 hours on a 2.4GHz.
> This is still better than applying a grid search exploring cell
> parameters in the 3-10 A range by steps of 0.01A and 60-120°
> angles by steps of ~0.1° which would require ~ 700**6 tests,
> corresponding to 530 centuries. Well, 3 hours instead of 530
> centuries proves that Monte Carlo was right, but may be I had
> chance... And I did not try to solve any 2000 A**3 triclinic cell.
> Even at 200000 cells per second, this would be too long. One
> month for the SDPD Round Robin 2 indexing step 1 is too short ;-).
>
> Best,
>
> Armel
>
> PS - If this does not discourage you, versions 2 and 3 of McMaille
> using Gaussian or columnar peak shapes, respectively, are still
> available at http://www.cristal.org/McMaille/
>
>
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