compute pe

Dear all

A simple question. I am a bit confused as to whether "thermo_style custom etotal "will print out the intensive total energy (sum of (ke + pe)/natoms) or just the sum of ke+pe?

It seems like it is printing out the former one.

I read the documentation (it says it creates a compute as if it is initialized and the in the documentation of compute pe, it says it is extensive.)

Please disregard the below part if is intensive. I just created a small code to check this. It gave intensive values (which i cross checked by hand).

Thanks in advance

Vaidyanathan M S

Dept of Chemical Engineering

UT Austin

coord.0.txt (1.84 KB)

check.lmp (789 Bytes)

data.dpd (910 Bytes)

Are you using units lj?

If yes, this is explained in the units doc page, "Note that for LJ
units, the default mode of thermodyamic output via the thermo_style
command is to normalize energies by the number of atoms, i.e.
energy/atom. This can be changed via the thermo_modify norm command.".


Please keep in mind that thermo output is normalized by default with reduced units and unnormalized otherwise.


Dear Axel/Ray

Thanks alot… :slight_smile: yes… i was using lj units…I did not read the units doc page carefully


Vaidyanathan M S