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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4049 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-04-26 13:54:11 +00:00
parent bdb939873a
commit d8fbe9ddda
2 changed files with 12 additions and 6 deletions
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9
doc/compute_heat_flux.html
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@ -66,8 +66,11 @@ included in the calculation.
<A HREF = "compute_stress_atom.html">compute stress/atom</A> commands have options
for which terms to include in their calculation (pair, bond, etc).
The heat flux calculation will thus include exactly the same terms.
Note that neither of those computes is able to include a long-range
Coulombic contribution to the per-atom energy or stress.
Normally you should use <A HREF = "compute_stress_atom.html">compute stress/atom
virial</A> so as not to include a kinetic energy
term in the heat flux. Note that neither of those computes is able to
include a long-range Coulombic contribution to the per-atom energy or
stress.
</P>
<P>This compute calculates 6 quantities and stores them in a 6-component
vector. The first 3 components are the x, y, z components of the full
@ -181,7 +184,7 @@ run 8000
<PRE>reset_timestep 0
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom
compute myStress all stress/atom virial
compute flux all heat/flux myKE myPE myStress
log flux.log
variable J equal c_flux[1]/vol

9
doc/compute_heat_flux.txt
View File

@ -63,8 +63,11 @@ IMPORTANT NOTE: The "compute pe/atom"_compute_pe_atom.html and
"compute stress/atom"_compute_stress_atom.html commands have options
for which terms to include in their calculation (pair, bond, etc).
The heat flux calculation will thus include exactly the same terms.
Note that neither of those computes is able to include a long-range
Coulombic contribution to the per-atom energy or stress.
Normally you should use "compute stress/atom
virial"_compute_stress_atom.html so as not to include a kinetic energy
term in the heat flux. Note that neither of those computes is able to
include a long-range Coulombic contribution to the per-atom energy or
stress.
This compute calculates 6 quantities and stores them in a 6-component
vector. The first 3 components are the x, y, z components of the full
@ -178,7 +181,7 @@ run 8000 :pre
reset_timestep 0
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom
compute myStress all stress/atom virial
compute flux all heat/flux myKE myPE myStress
log flux.log
variable J equal c_flux\[1\]/vol