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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: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 7 May 2018 15:42:33 -0400

On Mon, May 7, 2018 at 3:17 PM, Khourshaei Shar, Ali
<akhoursh@...6666...> wrote:
> 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.

i strongly dislike doing that for two reasons:
- without any ground to stand on, i have to make guesses and
assumptions that may be way off the real reason. since discussions
here are archived, i don't want people that search the archive draw
wrong conclusions because i am making incorrect guesses.
- i am a curious person and i like to figure out things and learn from
it. since i am not getting paid in cash for answering questions, i
expect people to feed my curiosity instead. if you don't want to feed
my curiosity, you either have to feed by piggy bank or figure things
out on your own.

axel.

>
> 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.



-- 
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.