[lammps-users] [Re] Not conserved energy in NVE of alloy melt

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1

Dear all,

thanks a lot for your help.

After looking at the input script more carefully and testing several cases, I found that the command "fix Ther all thermal/conductivity 100 z 20" and "fix Visc all viscosity 100 x y 20" make the NVE simulation bad (non-conserved thermodynamic quantities). When I remove these fix command, the NVE simulation works well.

Could you tell me why such thing happens from these fix commands?
Best,

Chol-Jun

Sang-Pil Kim wrote:

2

The viscosity and thermal conductivity fixes move energy/momentum around
within the system. So if you do it too quick or incorrectly, you can
certainly heat the system.

Steve