R: Re: new pair style and current computation

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.