[gmx-users] Domain decomposition error with -rerun

[RAHUL SURESH]

Hi

Sounds strange to my little knowledge. How I would justify is, it may be
due to the conversion from NAMD [dcd] to Gromacs profile [trr] though not
sure.

So you have converted the file format using VMD?



On Sat, Apr 28, 2018 at 12:26 PM, Sahithya S Iyer <sah2714 at gmail.com> wrote:

> Hi,
>
> Thanks for the reply. I am only doing a rerun of a trajectory that has
> already evolved without any dynamic load balancing problems.
> -rerun only recalculates energies right. I don't understand why the same
> trajectory is giving decomposition error now.
>
> On Sat, Apr 28, 2018 at 12:11 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
> wrote:
>
> > Hi.
> >
> > That indicates a  problem with dynamic load balancing. Try to build
> > different sizes of the box.
> >
> > On Sat, Apr 28, 2018 at 11:57 AM, Sahithya S Iyer <sah2714 at gmail.com>
> > wrote:
> >
> > > Hi,
> > >
> > > I am trying to calculate interaction between specific residues using
> gmx
> > > mdrun -rerun flag. The trajectory was in a dcd format, which I
> converted
> > to
> > > a trr file. I get the following error -
> > >
> > > Domain decomposition has not been implemented for box vectors that have
> > > non-zero components in directions that do not use domain decomposition:
> > > ncells
> > > = 1 8 1, box vector[2] = 0.000000 10.536000 0.000000
> > >
> > > Can someone please tell me what could be going wrong here ?
> > > --
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> >
> >
> >
> > --
> > *Regards,*
> > *Rahul Suresh*
> > *Research Scholar*
> > *Bharathiar University*
> > *Coimbatore*
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-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*