Hi,
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
fine.
Thanks again.
Dhrubajyoti Maji
On Mon, 10 Jun 2019 at 20:38, Paul bauer wrote:
> Hello,
>
> did you change the command to submit the
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
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
