Compressing polymer surface

Hi all,

I want to build a amorphous polymer surface. Hence, fix wall command is applied to compress a bulk polymer model. However, during the simulation, there is a error: Domain too large for neighbor bins. How can I avoid this error?

Regards,

MC.

Hi Mingchao,
It is very likely that one or more atoms have moved too far during the
simulation so that neighbor bins cannot be used. I assume you used
"fix wall/reflect" and applied a high temperature for the purpose of
making an amorphous bulk? If so, it is very likely that atoms pushed
the wall and moved too far due to shrink-wrapped boundary condition.
Can you please check the snapshot if your box has expanded to much?
Best,
Ray

To amplify this, "too far" probably means you have
created a huge box (think 10^10), which LAMMPS fails
to partition into small bins without a hopelessly large
# of bins. Fix your particle dynamics and the problem
will go away.

Steve