[lammps-users] Flux calculation


I am trying to compute the flux for certain system, however
when you run the example on line, one gets a file like this:

Memory usage per processor = 2.43983 Mbytes
Step Temp J
       0 68.244876 1.3503831e-06
      10 67.378237 1.6573218e-06

QUESTION: Isn't Mister "J" supposed to be a vectorial quantity? (see website), The one which is constant is the
"k" so I wonder how to print Jvector?.


Pete-C (lol, I feel like a spice guy today)

What you are printing is J[1]. If you want to print all the vectors, you have to defined different variables (example defines J as c_flux[1]/vol).

If I add these command to bench/in.lj

compute 1 all ke/atom
compute 2 all pe/atom
compute 3 all stress/atom
compute J all heat/flux 1 2 3
thermo_style custom step temp c_J[1]

I get this output:
Step Temp J[1]
       0 1.44 -0.022861317

If I leave off the [1] in the input script, I get an error:
ERROR: Thermo compute does not compute scalar

Both of which are consistent with the fact that compute heat/flux
calculates a vector, not a scalar.

Neither of which are consistent with your email. Are you
using the current version of the code?