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Re: [lammps-users] Too many common neighbors in CNA
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Re: [lammps-users] Too many common neighbors in CNA


From: Christophe Ortiz <christophe.ortiz@...4080...>
Date: Thu, 22 Jun 2017 13:44:54 +0000



El jue., 22 jun. 2017 a las 15:36, Steve Plimpton (<sjplimp@...24...>) escribió:
Here are a few suggestions.
Look in doc/'Section_errors.html and in the source code.
The author's name is at the top.  There are two
settings for MAXCOMMON and MAXNEAR.  When
those get exceeded, warnings are printed.  Look
at the line # the message prints out.

You can send the author an email if you have further Qs.

Thanks Steve.

I found the .cpp where it is calculated and the line where this warning appears. I will contact the author.

Christophe
 

Steve

On Tue, Jun 20, 2017 at 8:23 AM, Christophe Ortiz <christophe.ortiz@...4080...> wrote:
Dear LAMMPS users,

I am working on displacement cascades in a Fe crystal.
I am using the CNA with

compute  cnatom  all  cna/atom  3.45

The cutoff corresponds to what is advised in the user's manual for bcc and Fe (ao = 2.86 A).
During the run, I get lots of warnings:

WARNING: Too many neighbors in CNA for 1 atoms (../compute_cna_atom.cpp:192)
WARNING: Too many common neighbors in CNA 4 times (../compute_cna_atom.cpp:353)
WARNING: Too many common neighbors in CNA 4 times (../compute_cna_atom.cpp:353)
WARNING: Too many common neighbors in CNA 4 times (../compute_cna_atom.cpp:353)
WARNING: Too many common neighbors in CNA 2 times (../compute_cna_atom.cpp:353)
WARNING: Too many common neighbors in CNA 2 times (../compute_cna_atom.cpp:353)
WARNING: Too many common neighbors in CNA 2 times (../compute_cna_atom.cpp:353)
WARNING: Too many common neighbors in CNA 2 times (../compute_cna_atom.cpp:353)

I checked in the mailing list but there is no post on this topic.
Any idea why LAMMPS is throwing this message?

With best regards,
Christophe

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