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Re: [lammps-users] lammps-users - Query on indentation using lammps
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Re: [lammps-users] lammps-users - Query on indentation using lammps

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 7 Aug 2017 14:40:59 -0400

in general, please understand, that this mailing list is not a debugging service. everybody has to debug their own inputs.
at best, people can provide you with some general advice:

- can you run your system without adding the coating and the indenter? or only substrate and coating?

- does LAMMPS print any warnings? (and what version of LAMMPS are you using, anyway?)

- have you visualized your system? where does the massively accelerated escaping atom originate?

two things stand out when looking at your input:

 - your hybrid potential input doesn't make sense. the Al and Ni only EAM pair_coeff entries are meaningless and will be overwritten by the following mixed potential file. that one is the only correct way to handle this anyway, since EAM is a manybody potential and not pairwise additive, which your input seems to assume

- it looks as if you have atoms thermostatted multiple times. that is guaranteed to produce bogus trajectories.


On Mon, Aug 7, 2017 at 10:54 AM, Aju Zachariah Mani <aju_p150098me@...1623...> wrote:
Respected Sir/Madam,
I am trying to do nanoindentation on Aluminium coated with Nickel using diamond indenter. While doing it, i am getting the error "domain too large for neighbour bins". I understood the fact that, the error is caused usually when an atom is escaping from the system. 
I am unable to resolve it even after trying with different potentials and increasing the box size. If I change the boundary from p s p to p p p it gives me error: lost Atoms. Can you kindly help me resolve the problem. The lammps code is attached herewith. I have reduced the number of runs to determine the problem.

With Warm Regards
Aju Zachariah Mani
Research Scholar
National Institue of Technology

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.