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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11442 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-02-01 18:04:52 +00:00
parent 634881f8ce
commit 9be41fa46b
4 changed files with 694 additions and 694 deletions
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2
examples/KAPPA/in.heat
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@ -67,7 +67,7 @@ compute ke all ke/atom
variable temp atom c_ke/1.5 variable temp atom c_ke/1.5
fix 2 all ave/spatial 10 100 1000 z lower 0.05 v_temp & fix 2 all ave/spatial 10 100 1000 z lower 0.05 v_temp &
file heat.temp.profile units reduced file profile.heat units reduced
variable tdiff equal f_2[11][3]-f_2[1][3] variable tdiff equal f_2[11][3]-f_2[1][3]
fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000

2
examples/KAPPA/in.heatflux
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@ -63,7 +63,7 @@ variable Jz equal c_flux[3]/vol
fix 1 all nve fix 1 all nve
fix JJ all ave/correlate $s $p $d & fix JJ all ave/correlate $s $p $d &
c_flux[1] c_flux[2] c_flux[3] type auto & c_flux[1] c_flux[2] c_flux[3] type auto &
file heatflux.flux.profile ave running file profile.heatflux ave running
variable scale equal $s*dt/$t/$t/vol variable scale equal $s*dt/$t/$t/vol
variable k11 equal trap(f_JJ[3])*${scale} variable k11 equal trap(f_JJ[3])*${scale}

1372
examples/comb/data.comb3-OHCCu
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2
examples/comb/in.comb3
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@ -23,7 +23,7 @@ neigh_modify every 1 delay 0 check yes
#dump_modify 1 element O Cu H C C #dump_modify 1 element O Cu H C C
fix 1 all nve fix 1 all nve
fix 2 all qeq/comb 10 1e-3 file fq.out fix 2 all qeq/comb 10 31e-3 file fq.out
timestep 0.00020 timestep 0.00020