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[lammps-users] Fwd: atoms lost even i used fix wall/reflact command
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[lammps-users] Fwd: atoms lost even i used fix wall/reflact command


From: Mathur Nil <nilmathur786@...24...>
Date: Mon, 17 Jul 2017 19:19:31 +0530


---------- Forwarded message ----------
From: Mathur Nil <nilmathur786@...29....>
Date: Mon, Jul 17, 2017 at 7:05 PM
Subject: Re: [lammps-users] atoms lost even i used fix wall/reflact command
To: Axel Kohlmeyer <akohlmey@...24...>

 
Thanks for quick reply,

I equilibrated crystal at 300K with periodic boundary condition. now I used last dump configuration of equilibrated crystal and want to heat up to around 1500K. but during this, I used fix wall/refelct command.

boundary f f p

fix 11 all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE units lattice

I can use that command if and only if I have fix boundary condition in a certain direction on which I want to apply that command. The problem is when I start my simulation, it shows that my atoms are lost.

sorry i reply personally.



On Mon, Jul 17, 2017 at 6:46 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Mon, Jul 17, 2017 at 8:50 AM, Mathur Nil <nilmathur786@...24...> wrote:
> hello all,
>
> I have a problem regarding atoms lost. I equilibrated crystal at a certain
> temperature with periodic boundary condition. then I want to heat that
> crystal by applying fixed boundary condition in x and y and periodic in the
> z direction and I also used fix wall/reflect command so it only expands in
> the z direction. but while I start simulation atoms lost is showing. I am
> not able to figure it out why it is happening. please, can anyone tell me my
> mistakes in above procedure? I tried a lot to figure out.

difficult to say. there is not much useful information here. the usual
approach for issues with lost atoms, is to dump configurations
frequently and visualize the results to see what it happening.

but it almost sounds like you are confusing fixed dimensions with
fixed boundaries.

axel.

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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.