[gmx-users] There is no domain decomposition error
dmaji43 at gmail.com
Tue Jun 11 06:30:36 CEST 2019
Thanks Mr. Bauer for your help. Actually, I was running grompp in
desktop and the mdrun in cray. Now I am running both in cray and it runs
On Mon, 10 Jun 2019 at 20:38, Paul bauer <paul.bauer.q at gmail.com> wrote:
> 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
> > 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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