[gmx-developers] git version cut-off error

[Florian Dommert]

Hi Carsten,

* Carsten Kutzner <ckutzne at gwdg.de> [2009-07-29 11:00:00 +0200]:

> Hi Florian,
>
> if you are referring to the "1000 charges in a box" system: This one
> I just tested with git-gromacs, both single and double precision, and  
> for me it
> works fine. Did you set all cutoffs to 4.5 nm?
>
> Carsten
>

  now I compiled it again and now it also works fine now. Really strange
  because I used the same configure line from the bash history. However
  thanks for the fast response.

/Flo
>
> On Jul 29, 2009, at 10:29 AM, Florian Dommert wrote:
>
>> Hello,
>>
>> yesterday I wanted to test the development version of gromacs.
>> Therefore I used a topology that is working with gmx4.0.x . The
>> preprocessing with grompp was working fine, but mdrun gives me the   
>> error that my cutoff is more than half of the box size. This did not
>> happen with earlier version of the code. gmxdump helped me to check  
>> the
>> size of the box and it corresponds to my settings ( 10 x 10 x 10
>> boxsize and a cutoff of 4.5 nm ). Compilation of the code was done
>> in double precision.
>> Has anybody of you any idea about the source of this error ?
>>
>> /Flo
>>
>> -- 
>> Florian Dommert
>> Dipl.-Phys.
>>
>> Institute for Computational Physics
>> University Stuttgart
>>
>> Pfaffenwaldring 27
>> 70569 Stuttgart
>>
>> Tel: +49 - 711 / 6856-3613
>> Fax: +49 - 711 / 6856-3658
>>
>> EMail: dommert at icp.uni-stuttgart.de
>> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
>>
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>
>
> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics
> Am Fassberg 11, 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne
>
>
>
>
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-- 
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Tel: +49 - 711 / 6856-3613
Fax: +49 - 711 / 6856-3658

EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

!! PGP-ENCODED emails preferred !!
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