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update KAPPA example for current code, to use thermo_modify colname, and compute kappa in input

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Axel Kohlmeyer
2022-05-15 18:58:50 -04:00
parent 04537c9f22
commit b1ba616470
24 changed files with 12974 additions and 12858 deletions
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65
examples/KAPPA/in.ehex
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@ -3,36 +3,36 @@
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
variable rc equal 2.5
#variable rho equal 0.85
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
#variable rc equal 3.0
# setup problem
units lj
atom_style atomic
units lj
atom_style atomic
lattice fcc ${rho}
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
lattice fcc ${rho}
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create $t 87287
velocity all create $t 87287
pair_style lj/cut ${rc}
pair_coeff 1 1 1.0 1.0
pair_style lj/cut ${rc}
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
neighbor 0.3 bin
neigh_modify delay 0 every 1
# heat layers
@ -44,33 +44,40 @@ compute Tcold all temp/region cold
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
thermo 100
thermo 100
run 1000
velocity all scale $t
velocity all scale $t
unfix 1
unfix 1
# 2nd equilibration run
fix 1 all nve
fix 1 all nve
fix hot all ehex 1 100.0 region hot
fix cold all ehex 1 -100.0 region cold
thermo_style custom step temp c_Thot c_Tcold
thermo 1000
run 10000
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold
thermo 1000
run 10000
# thermal conductivity calculation
compute ke all ke/atom
variable temp atom c_ke/1.5
compute ke all ke/atom
variable temp atom c_ke/1.5
compute layers all chunk/atom bin/1d z lower 0.05 units reduced
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.ehex
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.ehex
variable tdiff equal f_2[11][3]-f_2[1][3]
variable tdiff equal f_2[1][3]-f_2[11][3]
fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000
variable kappa equal (100/(lx*ly)/2.0)*(lz/2.0)/f_ave
thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold &
colname v_tdiff dTemp_step colname f_ave dTemp
run 20000
print "Running average thermal conductivity: $(v_kappa:%.2f)"