Hello Lammps:
There are two atoms, there is only van der waals force between them. Then the total potential is 4*((1/r)**12-(1/r)*6)，r is the distance between the two atoms. on the thermo_style command the pe outptus the total system (all the atoms) potential energy, but why the lammps always divide the total potential energy by two and then output? Please look at the
log.yakobsoncompression for the pe output. For example, in the begining the separation of
two atoms is 2.3 then the total potential energy is 4((1/2.3)**12-(1/2.3)**6)=-0.0268379,
bt why lammps output -0.01341897=-0.0268379/2 ？
in.lj file：
Hello Lammps:
There are two atoms, there is only van der waals force between them.
Then the total potential is 4*((1/r)**12-(1/r)**6)，r is the distance
between the two atoms. on the thermo_style command the pe outptus the
total system (all the atoms) potential energy, but why the lammps
always divide the total potential energy by two and then output?
Please look at the
log.yakobsoncompression for the pe output. For example, in the
begining the separation of
two atoms is 2.3 then the total potential energy is
4*((1/2.3)**12-(1/2.3)**6)=-0.0268379,
bt why lammps output -0.01341897=-0.0268379/2 ？
because with lj units all extensive properties are
normalized by default. see the thermo_modify keyword.
axel.