loss atom due to kspace_modify slab

Dear All

I am simulating the system contains alkanethiols on gold surface with water. I would like to use non-periodic along z direction using kpsace_modify slab nozforce/volfactor. I tried to use it and gives me loss atom during minimization.

The system is running well with periodic in all directions (p p p).

Any suggesion will be helpful.

Here is the inout file.

Thanking you in advance


in.au1800_100sam_11cooh_heat (4.31 KB)

sorry, but this is pretty much useless. since:

a) you don't state which version of LAMMPS you are using
b) what platform you are running on and whether in parallel or serial
c) there is no data file, so nobody can check anything. most problems
are not of the "you obviously have to change this parameter" kind. if
it was like that, you probably would have already found it yourself.
d) you don't give any indication, if you have done any due diligence
on this, e.g. visualize the calculation/data to see, if all
requirements for slab calculations are given.