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Re: [lammps-users] Problem in neighbour list
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Re: [lammps-users] Problem in neighbour list


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 17 Aug 2017 07:37:09 -0400



On Thu, Aug 17, 2017 at 1:03 AM, Selesta Oxem <oxemselesta@...12...24...> wrote:
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?

​help how? the neigh_modify documentation is quite clear about what it does and it can be used to modify which pairs are included or excluded from the neighbor list or to enlarge the max number of ​neighbors per atom and adjust the size of neighbor list tiles for efficient memory use. so please re-read the neigh_modify docs carefully and then reformulate your message into one (or more) specific questions that go beyond what is explained already.

axel.

 

Any comments/idea/suggestion is greatly appreciated. 


Thanks,
Oxem       

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.