Thermal/conductivity

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?

Thanks

Neda

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.​