[gmx-users] There is no domain decomposition error

Paul bauer paul.bauer.q at gmail.com
Mon Jun 10 17:08:20 CEST 2019


did you change the command to submit the calculation or did you use a 
different machine to run the calculations?
This error usually means that the domain decomposition can't run on the 
requested number of (thread)-MPI ranks.

Try using a different number of ranks or different combinations of 
-ntmpi and -ntomp.



On 10/06/2019 07:39, Dhrubajyoti Maji wrote:
> Dear gromacs users,
>           I am studying a system of molten acetamide in GROMACS-2018.3. I
> have run EM and then NPT equilibration of 5 ns. Here-under, everything is
> fine but when I try to run a 50 ns NPT production run the following error
> occurs :
> There is no domain decomposition for 56 ranks that is compatible with the
> given box and a minimum cell size of 0.57125 nm
> Change the number of ranks or mdrun option -rcon or -dds or your LINCS
> settings.
>          I have checked gromacs documentation error and could not find
> anything fruitful. The mdp file for equilibration and production are almost
> same except for number of steps.
> Could you please tell what is going wrong and how to solve it ?
> Thanks in advance.
> Dhrubajyoti Maji

Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab

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