[lammps-users] about printing/computing the potential, kinetic energies during an NVE run


I'm running a calculation for a system composed of a chunk of hot-metal deposited on top
of a substrate. The substrate is kept hot during a NVT run; the metal is allowed to evolve freely
using an NVE run.

I'm interesting in seeing how the total energy, potential and kinetic, of the metal changes during
the NVE run. I can printed out the temperature of the metal using a compute, but it seems that
the same option is not possible for computing/printing-out the potential, kinetic or total energy.
Is this so? if not, how can i print out that info.?


And what about these commands:

compute ke command

compute ID group-ID ke

compute pe command

compute ID group-ID pe keyword

Best regards, Konstantin

2010/3/30 Fuentes-Cabrera, Miguel A. <fuentescabma@…1064…9…>

You can assign any compute to any group of atoms, and then
print it out via the thermo_style custom command. There
are several computes that get at the quantities you list.




Well, it seems to not work yet.

I'm using Lammps version 9 Jan 2009. I use these commands

compute pke pmovil ke
compute ppe pmovil pe

to compute the kinetic and potential energy of a nanoparticle
(pmovil) on a substrate. The nanoparticle is at NVE.

To print out the info., i use this:

thermo_style custom step c_stemp c_ptemp c_pke c_ppe ke pe etotal temp

I ran lammps but it crashed with the following message:

As the doc page for compute pe states:

Define a computation that calculates the potential energy of the
entire system of atoms. The specified group must be "all". See the
compute pe/atom command if you want per-atom energies. These per-atom
values could be summed for a group of atoms via the compute reduce