Thanks for the clarification. I have one question on the Langevin thermostat. In the manual, it is stated that
The scalar value calculated by this fix is “extensive”. Note that calculation of this quantity requires setting the tally keyword to yes.
So my understanding is that the energy transferred between the atoms and the thermostat has not been normalized by the number of atoms in the thermostatted region. This seems to be the case in all but the LJ units system. Is the LJ units system special regarding this fix?
Thanks for the clarification. I have one question on the Langevin thermostat. In the manual, it is stated that
The scalar value calculated by this fix is “extensive”. Note that calculation of this quantity requires setting the tally keyword to yes.
So my understanding is that the energy transferred between the atoms and the thermostat has not been normalized by the number of atoms in the thermostatted region. This seems to be the case in all but the LJ units system. Is the LJ units system special regarding this fix?
This is not with respect to a specific fix, but a general property of
thermodynamic data printed with reduced units. In reduced units the
default setting is "thermo_modify norm yes", while for all other
choices of the units command the default is "thermo_modify norm no".
Also note, that the normalization will not be wrt the
number of atoms in the thermostatted region.
LAMMPS does not count those in fix langevin. For thermo ouptut,
the normalization (if it is done) will always
be wrt the total number of atoms in the system.
You can count the number of atoms (in a region)
with a variable that uses the region function count()
and compute and output that normalization yourself, if desired.