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Re: [lammps-users] Per atom temperature
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Re: [lammps-users] Per atom temperature


From: "S. Ramaswami" <rsubrah@...1509...>
Date: Mon, 14 Aug 2017 15:06:29 +0000

Hello Nader,


I don't mean to sound patronizing, but temperature is defined for a "large" number of atoms, not one atom. I know people have tried to calculate this before, but are you really trying to get some measure of the kinetic energy of each atom? 


Regards,

Ramaswami.




Message: 3
Date: Mon, 14 Aug 2017 13:33:13 +0430
From: Nader Ameli <nader.mechanic@...24...>
To: LAMMPS Users Mailing List <lammps-users@lists.sourceforge.net>
Subject: [lammps-users] Per atom temperature
Message-ID:
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Dear all:

I am trying to obtain temperature distribution of my system (actually
temperature/atom).

According to the previous discussions in the mail list, I found that
researchers are using different ways around this issue:

   1- Defining a constant parameter to the ?compute ke/atom?;

   2- Using ?compute temp/chunk? command;

   3- Using ?compute temp/profile? command.

Nevertheless, I cannot manage to find the proper procedure. I would be
thankful to receive your guides.



Many thanks,

Nader


________________________________
S. Ramaswami  |  Research Associate
College of Engineering, Computing and Applied Sciences

238 EIB  |  Clemson, SC 29634-0921
rsubrah@clemson.edu  |  864.656.5639

Clemson University