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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5404 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-12-17 18:14:26 +00:00
parent 9084d9b1e1
commit c30950ddcc
2 changed files with 8 additions and 2 deletions
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5
doc/compute_heat_flux.html
View File

@ -161,8 +161,11 @@ thermo $d
fix NVT all nvt temp $T $T 10 drag 0.2
run 8000
</PRE>
<P># -------------- flux calculation ---------------
<P># -------------- flux calculation, switch to NVE if desired --------
</P>
<PRE>#unfix NVT
#fix NVE all nve
</PRE>
<PRE>reset_timestep 0
compute myKE all ke/atom
compute myPE all pe/atom

5
doc/compute_heat_flux.txt
View File

@ -158,7 +158,10 @@ velocity all create $T 102486 mom yes rot yes dist gaussian
fix NVT all nvt temp $T $T 10 drag 0.2
run 8000 :pre
# -------------- flux calculation ---------------
# -------------- flux calculation, switch to NVE if desired --------
#unfix NVT
#fix NVE all nve :pre
reset_timestep 0
compute myKE all ke/atom