Dear Lammps users,
I am trying to simulate the deposition of N2O molecules on a gold surface by using fix deposit but, after a few molecules have been deposed, the simulation stops with "Out of range atoms - cannot compute PPPM" error.
I am quite confident that the force field that I am using (taken from https://doi.org/10.1016/j.fluid.2012.03.011) is good since if I try to simulate the same system without using fix deposit (therefore manually inserting some layers of N2O), the simulation runs smoothly.
By the way, I also tried to use the safest "delay 0 every 1 check yes" re-neighboring criteria and to increase the neighbor skin distance, as suggested in the Lammps manual, but the error persists.
For this reason, I think that I am maybe doing something wrong with the use of fix deposit command.
Please find attached the input files I am using.
Thanks a lot for your help,
Francesco
eq.lmp (2.51 KB)
n2o.txt (442 Bytes)
slab.data (64.5 KB)