[gmx-developers] Error with octahedral box and domain decomposition in CVS-version

[Berk Hess]

Hi,

Since you mention the current CVS version, I assume you are using an old 
version.
 From when is that version?
There have been loads of bugs in CVS, but we are using the current version
without problems.

Berk.

Jochen Hub wrote:
> Hi,
>
> when running a octahedral system of 31779 atoms on 16 or 8 CPUs with 
> domain decomposition I am getting the errors like shown below. Is that 
> a known problem or has it even been fixed in the current  CVS version? 
> Should I submit a bugzilla? Playing with the -dd parameters or 
> switching -dbl on an off did not help. Btw, the charge group which 
> seems to move too rapidly is always a water molecule. The system 
> (protein+water+ions) is OK, it is runnig without problems in gromacs 
> 3.3.1.
>
> Cheers, Jochen
>
>
> Making 3D domain decomposition 2 x 2 x 2
> starting mdrun 'Protein'
> 100000000 steps, 200000.0 ps.
>
> step 0
>
> Step 30:
> The charge group starting at atom 21975 moved more than the cut-off 
> (1.000000) in direction x
> distance out of cell -1.110520
> Old coordinates:    0.602    1.641    0.007
> New coordinates:   -1.668    4.849    5.566
> Old cell boundaries in direction x:    0.000    3.257
> New cell boundaries in direction x:    0.000    3.225
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.99_development_20070618
> Source code file: domdec.c, line: 1806
>
> Fatal error:
> A charge group move too far between two domain decomposition steps
> -------------------------------------------------------
>
>
>