Hi:

I would like to know how the potential and total energy computations are performed in the thermo command. In particular: are they site based, or total system based.

Thanks for the expertise!

Hi:

I would like to know how the potential and total energy computations are performed in the thermo command. In particular: are they site based, or total system based.

Thanks for the expertise!

Hi:

I would like to know how the potential and total energy computations are

performed in the thermo command. In particular: are they site based, or

total system based.

LAMMPS does pretty much the same as any other MD code. the total

energy is the sum of potential and kinetic energy.

the former is accumulated during the force computation, the latter

through summing the kinetic energy contributions.

can you please clarify the difference between site based or total

system based. it doesn't make sense to me in this context.

axel.

What I mean by â€˜site basedâ€™ is if the energy reported divided by the number of atoms simulated to give average energy/site. Otherwise multiply by the number of atoms to give the total energy for all atoms simulated.

Thanks.

What I mean by 'site based' is if the energy reported divided by the number

of atoms simulated to give average energy/site. Otherwise multiply by the

number of atoms to give the total energy for all atoms simulated.

that depends on your thermo settings. either is possible.

axel.

And note that the default for the thermo_modify norm setting is different for

different choices of units.

Steve