Dear Steve Sir,
I am running a simulation for graphene-water system. I have applied “npt” ensemble in my simulation. But I am getting an error i.e. “Non-numeric pressure - simulation unstable”. I checked documentation for this, even went through the lammps mailing list also. But still I am unable to resolve this error. Although there is no any issue in my model geometry as I checked. I am facing this problem only in ‘npt’ command.
Please Sir help me out of this. I would always be thankful to you.
Here is my lammps input script.
units real
dimension 3
boundary p p p
atom_style full
#atom_modify map array
neigh_modify delay 0 every 1 check yes
processors * * *
atom definition:
read_data graphene.data
Dear Steve Sir,
I am running a simulation for graphene-water system. I have applied "npt"
ensemble in my simulation. But I am getting an error i.e. "Non-numeric
pressure - simulation unstable". I checked documentation for this, even
went through the lammps mailing list also. But still I am unable to resolve
this error. Although there is no any issue in my model geometry as I
checked. I am facing this problem only in 'npt' command.
Please Sir help me out of this. I would always be thankful to you.
you posted the exact same input, but also accompanies with some LAMMPS
output, about two weeks ago.
at the time, your energies and pressures during minimization were
*extremely* high, first firs positive, then negative.
this is a clear sign of a bad geometry and/or force field settings.
there is no additional information here. and thus no indication that you
have made any progress. however, your fix npt error indicates, that you
still have a bad geometry.
that are also obvious mistakes in this input beyond the npt run.
with no more specific information or indication, that you actually have
improved your setup, there is no way to help you.
GI-GO,
axel.