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?
Date: Mon, 14 Aug 2017 13:33:13 +0430
From: Nader Ameli <nader.mechanic@...24...>
To: LAMMPS Users Mailing List <email@example.com>
Subject: [lammps-users] Per atom temperature
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I am trying to obtain temperature distribution of my system (actually
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.