Dear Lammps Users,

When I try to investigate the thermal conductivity of graphene, I want to try the NEMD method by integrating hot/cold reservoir with NVT ensemble, and the sample with NVE to reach a steady T gradient. However, I can’t figure out how to get the value of heat flow.

By reading NVT’s instruction, I find

- PE_eta[tchain] = potential energy of each particle thermostat displacement (energy units)
- KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity (energy units)

I wonder if I should sum these six terms (for tchain=3 as default), and devided by the timestep to get the heat flow (or say the power of heat bath)?

I know the other 4 methods and just want to try this one.

Any suggestions will be appreciated.

Thank you very much.

Sincerely,

Yuan Gao

Dear Lammps Users,

When I try to investigate the thermal conductivity of graphene, I want to

try the NEMD method by integrating hot/cold reservoir with NVT ensemble, and

the sample with NVE to reach a steady T gradient. However, I can't figure

out how to get the value of heat flow.

By reading NVT's instruction, I find

PE_eta[tchain] = potential energy of each particle thermostat displacement

(energy units)

KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity

(energy units)

I wonder if I should sum these six terms (for tchain=3 as default), and

devided by the timestep to get the heat flow (or say the power of heat

bath)?

i just answered the very same question in response to a different

e-mail with the same question (is that a coincidence?).

please check that response.

axel.