Hello,
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.
Cheers
Paul
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
0046737308594
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