Dear lammps users,
My problem is that I set up a model of spc/e water boiling on Cu plate. In the simulation, I use “fix Shake all shake 0.0001 20 0 b 1 a 1” to make water rigid. I use “fix heat heat 1 0.0082” command to input heat flux to heat reservoir, then I account the energy change of water to calculate dE/dt( energy change divide time change), the value is around 0.13eV/ps, which is much larger than 0.0082ev/ps( around 16 times) that I input into the heat reservoir. There is only one heat flux input, so this result is against with energy conservation law.
Then I use “fix heat heat 1 0” command to simulate, but I get almost the same results as “fix heat heat 1 0.0082”, the energy change of water(dE/dt) is about 0.13eV/ps. I don’t know where the problem is.
During the simulation, the units is metal. It first in NVT to run 100000 timesteps, then in NVE to run 2500000 timesteps. The timestep is 0.001ps. I only set the heat reservoir, there is no cold reservoir.
I think for a long time but I can not solve this problem, so I need your help, could you please help me to solve this problem?