Dear lammps-users:
I have a question: can lammps operate non-equilibrium simulation? If I want to study the thermal transpotation, can lammps reach that goal?
Thank you very much!
yours,
Susie
Dear lammps-users:
I have a question: can lammps operate non-equilibrium simulation? If I
want to study the thermal transpotation, can lammps reach that goal?
yes, have a look at the documentation and the mailing list archive.
calculation of thermal conductivity is a frequently recurring theme.
cheers,
axel.
More generally, people keep repeatedly asking about NEQ simulation on this list. There is nothing inherently ‘equilibrium’ about MD simulation. MD just integrates Newton’s equations of motion whether the system is in equilibrium or not. Non-NVE MD adds terms to the equations of motion. Now, there are certainly various specific techniques for NEQ that can be used in MD simulations - some of which are in LAMMPS and some aren’t. Generally the more specialized the technique, the less likely it is to be in stock LAMMPS.
But (correct me if I’m wrong, guys), a sort of “stock” answer to the question of “can LAMMPS do NEQ-MD?” is that it is a question of whether LAMMPS includes the specific technique applicable to your particular system - and to check that, you need to look at the documentation first. The fact that your system is not in thermal equilibrium is, by itself, no problem.
Best,
Rob
Thank you very much for answering my question! I am researching at nanometric cutting process, and the thermo effect in the cutting process is very important. I want to find out the thermal distribution in the bulk material, siliocn for instance, the area and the heat of every atoms. I am puzzled because i follow the traditional method, using nve and set the silicon to be thermostat at 300K, and i think in this situation, there can’t be a right result come out. But I don’t know what to do in this situation. Does lammps contain the specific technique to my system?