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.