Hi,
Yes this is expected. The number of ranks affects what grids may be chosen,
and thus the number of alternatives the optimizer might try. For such a
short run, the optimization is fairly useless, however.
Mark
On Fri, Aug 31, 2018 at 1:21 PM Mahmood Naderan
wrote:
> Hi
> It seems that
Hi
It seems that changing the number of ntmpi and ntomp affects the number of
steps that takes to calculate the optimal pme grid. Is that correct?
Please see the following output
gmx mdrun -nb gpu -ntmpi 1 -ntomp 16 -v -deffnm nvt
Using 1 MPI thread
Using 16 OpenMP threads
step 2400: timed
