LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Problem in neighbour list
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] Problem in neighbour list


From: Selesta Oxem <oxemselesta@...24...>
Date: Thu, 17 Aug 2017 01:03:16 -0400

Hi all,
I want to include a precipitation, a gas bubble, inside of a monocrystalline metal. Also, I want to increase the pressure of the gas bubble by varying the density of that particular group, i.e, "gas-bubble". 

To accomplish these, I'm trying to create crystal structure then deleting a spherical region and introducing gas atoms in that region. I'm doing NVE for equilibration.

But, to achieve a high pressure in the gas bubble when I'm increasing the mass density of that bubble region, I get "neighbor list overflow" error, which is quite certain. On the contrary, if I use "neighbor_modify exclude type 2" then the interactions between gas atoms with switching off. Right? Hence, could anybody please help me out in this regard?

Any comments/idea/suggestion is greatly appreciated. 


Thanks,
Oxem