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


From: Neda Rafiee <ne.rafiee@...444...>
Date: Fri, 18 Aug 2017 18:51:08 +0430

Actually yes, without swapping atoms, energy is conserved in my system. When I use thermal conductivity, kinetic energy of the system increases and total energy does not remain constant. I cannot find the problem!
Neda


On Thu, Aug 17, 2017 at 8:16 AM, Neda Rafiee via lammps-users <lammps-users@...42...e.net> 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?

axel.​

 
Thanks
Neda

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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.