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. <[email protected]…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