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Re: [lammps-users] Thermal/conductivity
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Re: [lammps-users] Thermal/conductivity

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 17 Aug 2017 08:36:21 -0400

On Thu, Aug 17, 2017 at 8:16 AM, Neda Rafiee via lammps-users <> wrote:
Dear users,
I am using fix Thermal/conductivity to measure thermal conductivity of a box of water using Muller-Plathe algorithm. Actually I am swapping one atom every 10 timesteps. when I draw temperature of the first and the middle layers, I see an interesting thing happening... Both layers are increasing in temperature with time.  As you know, I am working with an NVE ensemble and I expect it to conserve energy, but total kinetic energy is increasing in time. Anyone knows why this happens?

​does your simulation conserve energy well without swapping atoms?



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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.