[CPMD-list] seednumber

[Juerg Hutter]

Hi

did you check that the problem is related to the
initial velocities or do you just have different
trajectories?
One possibility could be that in the newer version there
are additional calls to XRANF that change the value of M
before the initialization of the velocities is called.

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 28 Aug 2003, Carina Backtorp wrote:

> Dear all,
>
> In order to have different initial velocities, we tested to change the "seed
> number" which is the value of "M" in the subroutine XRANF. For example: we
> use 2671957 instead of 100001(default value) for the seed number.
> We did the same in the versions 3.5.1 and 3.5.3. But we got two different
> results for a MD simulation.
>
> Does anyone know why we got two different results? Can one trust the result
> from the version 3.5.3? Or maybe the seed number cannot be changed? One have
> to use the default value?
>
> This is an urgent problem for me, so if anyone can help me, I would be very
> grateful!
> best regards
>
> Carina Bäcktorp
>
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