Thermo-style pe & compute pe

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1

Dear Lammps users ,

I have a question about the potential energy of the system that we can have as an output with thermo_style command and also compute pe command .

I am doing MD simulation on atoms confined between two Lennard-jones walls .
The potential energy that i get by “thermo_style” command is positive but with “compute pe” is negative !

Can you please let me know what probably can be the reason of this strange output ?!

Thanks in advance.
Best,
Saeed.

2

Is any other quantity (e.g. the wall interaction) being added

to the system pe?

If you take away the walls (even for timestep 0) do the 2 PEs

match?

Steve