Dear all users of LAMMPS:
I want to prepare my system to be under an NVT ensemble. With the following input (with some help from here), I then check the temperature of the system. However, it is still about 200 K lower than the specified 1000 K (see below the figure, which centers around 800 K). My question is how to test/ verify that the NVT is a real/correct NVT? I think my input is reasonable. Thanks in advance.
Best regards
Jun
I guess this temperature output is for the all atoms within the system.
You are assigning 1000 K temperature to ‘feslab’ group, not for all atoms.
Atoms in the ‘febottom’ group are fixed.
So average temperature would be less than 1000 K, which makes sense.
Sanjib
Thanks.
However, I used “compute tslab feslab temp” to only calculate the temperature of the subsystem.
Best
Jun
How you are getting the temperature data from this thermo_style?
thermo_style custom step pe ke etotal temp
Wow, I think I know, I should use
thermo_style custom step pe ke etotal c_tslab
Thanks.
Best
Jun