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Re: [lammps-users] about TAD and deposition
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Re: [lammps-users] about TAD and deposition


From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 18 Sep 2017 09:04:37 -0600

If one of your replicas loses an atoms b/c you
are using boundary ppm, then TAD will probably
throw an error.  You can't have different numbers
of atoms in the different replicas.  I don't know
what you mean by different # of bonds.

I think you need to figure out how you are losing
atoms (in any replica).  Is it possibly your deposited
atoms are happening outside the box and not
being properly inserted in every replica?

Steve

On Mon, Aug 28, 2017 at 8:46 AM, Fernanda S Teixeira <nandast@...6816...> wrote:
Dear Lammps users and developers,

  I am workin with deposition and I am trying to run TAD (Temperatura Accelerated Dynamics). This is because after each deposition I want to know if a have a long term diffusion.

  My doubt is: If I run tad with boundary conditions "ppm" I have problems of different atoms number or different bonds number between replicas. I have tried to minimize the system before running tad, but it didn't help. 
   If I run tad with "ppp", everything is ok. But my system is not ppp, I have a surface!

   Any tips or considerations?

Thank you in advance,

Fernanda
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