Thanks a lot,
----Messaggio originale----
Da: [email protected]
Data: 19/08/2014 16.50
A: "[email protected]..."<[email protected]...>
Cc: "LAMMPS Users Mailing List"<[email protected]>
Ogg: Re: [lammps-users] new pair style and current computation
Hello,
I have a new radial, two body pair style in lammps, obtained modifying
pair_morse.cpp and pair_morse.h. Everything seems to work well, but I
wanted to
ask if there can be compatibility issues with the heat current computation
(compute_heat_flux.cpp) and if there is something to be modified that can
be
tricky (I have no runtime errors).
fix heat operates on the kinetic energy,
Sorry, maybe there is a misunderstanding, I'd like to use the heat/flux
command not the fix heat
http://lammps.sandia.gov/doc/compute_heat_flux.html
this command requires correct computation of virial and atomic energies
Thanks a lot,
[...]
ask if there can be compatibility issues with the heat current computation
(compute_heat_flux.cpp) and if there is something to be modified that can
be
tricky (I have no runtime errors).
fix heat operates on the kinetic energy,
Sorry, maybe there is a misunderstanding, I'd like to use the heat/flux
command not the fix heat
http://lammps.sandia.gov/doc/compute_heat_flux.html
this command requires correct computation of virial and atomic energies
you are right. this is my mistake.
then, i guess the real question would be, "how can i validate that my
per atom stress tensor is computed correctly?"
unfortunately, i have no experience with that. the only test that i
can think of right now would be to compare summing the tensor over all
atoms and comparing the result against what you get from computing F
dot r for a simple system without bonds.
axel.