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Re: [lammps-users] Problem with pair style interacting with neighbor list
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Re: [lammps-users] Problem with pair style interacting with neighbor list


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 17 Jul 2017 17:11:06 -0400

On Mon, Jul 17, 2017 at 11:28 AM, Matthew Wander <mcfwander@...24...> wrote:
> I apologize in advance for the vagueness of this query as I really have very
> little idea what is happening. I am trying to error check my code against an
> ice crystal for which I know the correct gradients/energy etc. (Attached)
> For at least two of the 24 atoms the neighbor list appears to be incorrect.
> I suspect it is actually something in the way I am querying the neighbor
> list but really have no idea how, as every attempt was made to copy exactly
> other pair styles. While the problem occurs twice it is most noticeable with
> the last atom. When I compute the r distances of this atom to the rest in
> its neighbor I get the following list:
>
> r = 8.405522
>
> r = 5.660089
>
> r = 5.568298
>
> r = 6.483076
>
> r = 5.120685
>
> r = 8.242079
>
> r = 8.753554
>
> r = 8.404739
>
> r = 9.464110
>
> r = 4.829808
>
> r = 4.662876
>
> r = 4.010953
>
> r = 8.245411
>
> r = 7.475285
>
> r = 6.222468
>
> r = 5.602602
>
> r = 4.763255
>
> r = 4.423263
>
> r = 4.205935
>
> r = 3.664023
>
> r = 3.874214
>
>
> Conspicuously absent are the two atoms of primary interest one at 0.97Å and
> the other at either 1.59Å/1.75Å.

when i visualize your data file, there are two atoms with no close neighbors.
so it looks as if the neighbor lists are correct.

axel.


>
> Any ideas would be appreciated.
> thanks
> matthew wander
>
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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