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Re: [lammps-users] Pressure components increase during Minimization
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Re: [lammps-users] Pressure components increase during Minimization


From: "Khourshaei Shar, Ali" <akhoursh@...6666...>
Date: Mon, 7 May 2018 19:17:01 +0000

Hi Axel,


Could you please just name some of the most probable reasons of it ? Even one or two could help me. I guess it should related to the structure.

Regards,

Ali


From: Axel Kohlmeyer <akohlmey@...24...>
Sent: Monday, May 7, 2018 3:14:39 PM
To: Khourshaei Shar, Ali
Cc: lammps-users@lists.sourceforge.net
Subject: Re: [lammps-users] Pressure components increase during Minimization
 
On Mon, May 7, 2018 at 12:36 PM, Khourshaei Shar, Ali
<akhoursh@...6666...> wrote:
> Dear LAMMPS users,
>
> Hi,
>
>
> For my simulation I observe that the value of  pressure components, i.e. Pxx
> Pyy Pzz, increases during the minimization as follow. But, I don't think it
> is logical. Do you have any explanation or comment please ?

it is impossible to say anything meaningful without knowing more
details. i can imagine scenarios where this could happen.

axel.

>
>
> Initial:
>
> 528.75226    725.54093     2592.256
>
> Final:
>
> -133206.05    -133167.2        32287
>
> Thanks in advance,
>
> Ali
>
>
>
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--
Dr. Axel Kohlmeyer  akohlmey@...24...  https://urldefense.proofpoint.com/v2/url?u=http-3A__goo.gl_1wk0&d=DwIBaQ&c=kbmfwr1Yojg42sGEpaQh5ofMHBeTl9EI2eaqQZhHbOU&r=yHk4n55JH-8POYrYXkO3rTxHW3XBn5rpl8AWJtuSyq4&m=sD4zuyLBcFAw46vWZOazLgax5oABKPbwg9ohJxhHqeI&s=DGwrEKXKYHLbAfgmRdYvtkQ4KJD4vlJyXXdjn3-eZgs&e=
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.