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Thank you very much!You help me a lot ! I still have some questions about the in_bar1d. There are two commands about the thermostat in the input.They are " fix_modify AtC transfer thermal control rescale 10“ and
”fix_modify AtC transfer thermal control hoover“ ，respectively.
Q1:Do the first one control MD temperature?
The rescaling command rescales the atomic velocities such that the measured MD temperature matches the finite element temperature. We use this to set consistent initial temperature conditions. The procedure is described in section 6.4 of Wagner et al.
Q2:Do the second one control finite element boundary temperature? Because I find that the lbc’s temperature and rbc’s temperature are 40 and 20,respectively.Their temperature don’t change over time .
In this problem, they are the finite element boundary conditions. The commands to fix the nodesets’ values (lbc is a nodeset label) make them constant in time. If you look on the recent lammps workshop website, we gave a talk going into detail on this problem (http://lammps.sandia.gov/workshops/Aug11/Aug11_workshop.html, Option B4).
Jeremy