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multiscale
lammps
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bc0fd549
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bc0fd549
authored
6 years ago
by
Steven J. Plimpton
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add info to compute heat/flux doc page
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doc/src/compute_heat_flux.txt
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@@ -26,14 +26,16 @@ compute myFlux all heat/flux myKE myPE myStress :pre
Define a computation that calculates the heat flux vector based on
contributions from atoms in the specified group. This can be used by
itself to measure the heat flux into or out of a reservoir of atoms,
or to calculate a thermal conductivity using the Green-Kubo formalism.
See the "fix thermal/conductivity"_fix_thermal_conductivity.html
command for details on how to compute thermal conductivity in an
alternate way, via the Muller-Plathe method. See the "fix
heat"_fix_heat.html command for a way to control the heat added or
subtracted to a group of atoms.
itself to measure the heat flux through a set of atoms (e.g. a region
between two thermostatted reservoirs held at different temperatures),
or to calculate a thermal conductivity using the equilibrium
Green-Kubo formalism.
For other non-equilibrium ways to compute a thermal conductivity, see
"this section"_Section_howto.html#howto_20. These include use of the
"fix thermal/conductivity"_fix_thermal_conductivity.html command for
the Muller-Plathe method. Or the "fix heat"_fix_heat.html command
which can add or subtract heat from groups of atoms.
The compute takes three arguments which are IDs of other
"computes"_compute.html. One calculates per-atom kinetic energy
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