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[lammps-users] Problem in neighbour list
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[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.