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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
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24 changed files with 12974 additions and 12858 deletions
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20
examples/KAPPA/README
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@ -46,17 +46,17 @@ energy flux, and dTemp/dZ = temperature gradient.
(1) in.langevin
dQ = 8000 * 0.5*(0.905+0.947) / 100 / 18.82^2 / 2
dQ = 8000 * 0.5*(0.890+0.883) / 100 / 18.82^2 / 2
8000 atoms
0.5*(0.905+0.947) = from log file =
0.5*(0.890+0.883) = from log file =
ave of total in/out energy for 2 regions normalized by # of atoms
100 = 20,000 steps at 0.005 tau timestep = run time in tau
xy box area = 18.82^2
divide by 2 since energy flux goes in 2 directions due to periodic z
dTemp = 0.578 from log file for average Temp difference between 2 regions
dTemp = 0.574 from log file for average Temp difference between 2 regions
dZ = 18.82
Kappa = 3.41
Kappa = 3.29
(2) in.heat
@ -82,17 +82,17 @@ dZ = 18.82
Kappa = 3.45
(4) in.mp
(4) in.mp
dQ = 15087 / 100 / 18.82^2 / 2
15087 = cumulative delta energy, tallied by fix thermal/conductivity
dQ = 15068 / 100 / 18.82^2 / 2
15068 = cumulative delta energy, tallied by fix thermal/conductivity
100 = 20,000 steps at 0.005 tau timestep = run time in tau
xy box area = 18.82^2
divide by 2 since energy flux goes in 2 directions due to periodic z
dTemp = 1.16 from log file for average Temp difference between 2 regions
dTemp = 1.175 from log file for average Temp difference between 2 regions
dZ = 18.82
Kappa = 3.45
Kappa = 3.41
(5) in.heatflux
@ -101,4 +101,4 @@ integration of the formulas discussed on the compute heat/flux doc
page - the resulting value prints at the end of the run and is in the
log file
Kappa = 3.78
Kappa = 3.88

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)"

62
examples/KAPPA/in.heat
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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 +44,39 @@ 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 heat 1 100.0 region hot
fix cold all heat 1 -100.0 region cold
thermo_style custom step temp c_Thot c_Tcold
thermo 1000
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.heat
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heat
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)"

63
examples/KAPPA/in.heatflux
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@ -3,17 +3,17 @@
# settings
variable x equal 10
variable y equal 10
variable z equal 10
variable x equal 10
variable y equal 10
variable z equal 10
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
variable p equal 200 # correlation length
variable s equal 10 # sample interval
@ -21,32 +21,32 @@ variable d equal $p*$s # dump interval
# 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
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
thermo 100
run 1000
fix 1 all nvt temp $t $t 0.5
thermo 100
run 1000
velocity all scale $t
velocity all scale $t
unfix 1
unfix 1
# thermal conductivity calculation
@ -60,20 +60,23 @@ variable Jx equal c_flux[1]/vol
variable Jy equal c_flux[2]/vol
variable Jz equal c_flux[3]/vol
fix 1 all nve
fix 1 all nve
fix JJ all ave/correlate $s $p $d &
c_flux[1] c_flux[2] c_flux[3] type auto &
file profile.heatflux ave running
file profile.heatflux ave running
variable scale equal $s*dt/$t/$t/vol
variable k11 equal trap(f_JJ[3])*${scale}
variable k22 equal trap(f_JJ[4])*${scale}
variable k33 equal trap(f_JJ[5])*${scale}
variable kappa equal (v_k11+v_k22+v_k33)/3.0
thermo $d
thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
thermo $d
thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 v_kappa
thermo_modify colname v_Jx Jx colname v_Jy Jy colname v_Jz Jz &
colname v_k11 kappa_11 colname v_k22 kappa_22 &
colname v_k33 kappa_33 colname v_kappa kappa
run 100000
variable kappa equal (v_k11+v_k22+v_k33)/3.0
print "running average conductivity: ${kappa}"
print "Running average thermal conductivity: $(v_kappa:%.2f)"

66
examples/KAPPA/in.langevin
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@ -3,40 +3,40 @@
# 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 tlo equal 1.0
variable thi equal 1.70
#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
#variable tlo equal 0.3
#variable thi equal 1.0
# 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
@ -48,16 +48,16 @@ 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 langevin ${thi} ${thi} 1.0 59804 tally yes
fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes
fix_modify hot temp Thot
@ -65,14 +65,17 @@ fix_modify cold temp Tcold
variable tdiff equal c_Thot-c_Tcold
thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff
thermo 1000
run 10000
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold &
colname f_hot E_hot colname f_cold E_cold &
colname v_tdiff dTemp_step
thermo 1000
run 10000
# thermal conductivity calculation
# reset langevin thermostats to zero energy accumulation
compute ke all ke/atom
variable temp atom c_ke/1.5
compute ke all ke/atom
variable temp atom c_ke/1.5
fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes
fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes
@ -81,8 +84,15 @@ fix_modify cold temp Tcold
fix ave all ave/time 10 100 1000 v_tdiff ave running
thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold &
colname f_hot E_hot colname f_cold E_cold &
colname v_tdiff dTemp_step colname f_ave dTemp
compute layers all chunk/atom bin/1d z lower 0.05 units reduced
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin
variable start_time equal time
variable kappa equal (0.5*(abs(f_hot)+abs(f_cold))/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave
run 20000
print "Running average thermal conductivity: $(v_kappa:%.2f)"

78
examples/KAPPA/in.mp
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@ -1,73 +1,77 @@
# sample LAMMPS input script for thermal conductivity of liquid LJ
# Muller-Plathe method via fix thermal_conductivity
# Muller-Plathe method via fix thermal_conductivity
# 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
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
thermo 100
run 1000
fix 1 all nvt temp $t $t 0.5
thermo 100
run 1000
velocity all scale $t
velocity all scale $t
unfix 1
unfix 1
# 2nd equilibration run
compute ke all ke/atom
variable temp atom c_ke/1.5
compute ke all ke/atom
variable temp atom c_ke/1.5
fix 1 all nve
fix 1 all nve
compute layers all chunk/atom bin/1d z lower 0.05 units reduced
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.mp
fix 3 all thermal/conductivity 10 z 20
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.mp
fix 3 all thermal/conductivity 10 z 20
variable tdiff equal f_2[11][3]-f_2[1][3]
thermo_style custom step temp epair etotal f_3 v_tdiff
thermo_style custom step temp epair etotal f_3 v_tdiff
thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step
thermo 1000
run 20000
thermo 1000
run 20000
# thermal conductivity calculation
# reset fix thermal/conductivity to zero energy accumulation
fix 3 all thermal/conductivity 10 z 20
fix 3 all thermal/conductivity 10 z 20
variable start_time equal time
variable kappa equal (f_3/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave
fix ave all ave/time 1 1 1000 v_tdiff ave running
thermo_style custom step temp epair etotal f_3 v_tdiff f_ave
thermo_style custom step temp epair etotal f_3 v_tdiff f_ave
thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step colname f_ave dTemp
run 20000
run 20000
print "Running average thermal conductivity: $(v_kappa:%.2f)"

225
examples/KAPPA/log.13Oct16.ehex.g++.8
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@ -1,225 +0,0 @@
LAMMPS (13 Oct 2016)
# sample LAMMPS input script for thermal conductivity of liquid LJ
# use fix ehex to add/subtract energy from 2 regions
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.88207 1.88207 1.88207
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# heat layers
region hot block INF INF INF INF 0 1
region cold block INF INF INF INF 10 11
compute Thot all temp/region hot
compute Tcold all temp/region cold
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 14 14 27
Memory usage per processor = 2.55761 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 0.889114 on 8 procs for 1000 steps with 8000 atoms
Performance: 485876.777 tau/day, 1124.715 timesteps/s
99.3% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48042 | 0.50311 | 0.52772 | 1.9 | 56.59
Neigh | 0.22997 | 0.23203 | 0.23466 | 0.3 | 26.10
Comm | 0.081187 | 0.10484 | 0.1285 | 4.2 | 11.79
Output | 0.00027299 | 0.00028226 | 0.000314 | 0.1 | 0.03
Modify | 0.028298 | 0.032276 | 0.037612 | 2.0 | 3.63
Other | | 0.01658 | | | 1.86
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
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
Memory usage per processor = 2.80761 Mbytes
Step Temp c_Thot c_Tcold
1000 1.35 1.431295 1.2955644
2000 1.3537291 1.6418772 1.1875127
3000 1.3615152 1.6451299 1.1769094
4000 1.3612129 1.5281727 1.2022419
5000 1.3552182 1.6672955 1.2212864
6000 1.3643442 1.6072213 1.2390567
7000 1.3665773 1.6909819 1.1466611
8000 1.375741 1.6144274 1.1691231
9000 1.3701136 1.8238424 1.136342
10000 1.3563004 1.8059065 1.1547129
11000 1.3794051 1.692299 1.0515688
Loop time of 10.5555 on 8 procs for 10000 steps with 8000 atoms
Performance: 409265.976 tau/day, 947.375 timesteps/s
99.4% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.1863 | 5.0134 | 5.8326 | 28.0 | 47.50
Neigh | 2.1559 | 2.4232 | 2.6516 | 14.2 | 22.96
Comm | 0.80561 | 1.8126 | 2.8852 | 58.4 | 17.17
Output | 0.00044537 | 0.00064856 | 0.00077057 | 0.5 | 0.01
Modify | 0.81915 | 0.94285 | 1.0571 | 9.5 | 8.93
Other | | 0.3628 | | | 3.44
Nlocal: 1000 ave 1105 max 883 min
Histogram: 1 1 2 0 0 0 0 0 2 2
Nghost: 2319.38 ave 2502 max 2114 min
Histogram: 1 3 0 0 0 0 0 0 0 4
Neighs: 27387.9 ave 32453 max 21803 min
Histogram: 2 2 0 0 0 0 0 0 0 4
Total # of neighbors = 219103
Ave neighs/atom = 27.3879
Neighbor list builds = 1696
Dangerous builds = 0
# thermal conductivity calculation
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
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
thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave
run 20000
Memory usage per processor = 3.0578 Mbytes
Step Temp c_Thot c_Tcold v_tdiff f_ave
11000 1.3794051 1.6903393 1.0515688 0 0
12000 1.3799777 1.8004888 1.1032219 -0.63860014 0
13000 1.3733605 1.7823094 1.0553582 -0.65827891 -0.65827891
14000 1.3749743 1.7852256 1.1674016 -0.68463005 -0.67145448
15000 1.3863795 1.8538127 1.0056247 -0.73524813 -0.69271903
16000 1.3731955 1.7518546 1.0741458 -0.74810775 -0.70656621
17000 1.3771856 1.9016869 1.0090502 -0.73999567 -0.7132521
18000 1.3766032 1.7616195 1.1142155 -0.73769104 -0.71732526
19000 1.3815934 1.7791247 1.1406987 -0.73617832 -0.72001855
20000 1.3725543 1.8637436 1.0799364 -0.73435569 -0.7218107
21000 1.3817369 1.8808771 1.0642524 -0.76702329 -0.72683432
22000 1.3968704 1.840287 1.072304 -0.82496419 -0.7366473
23000 1.3895558 1.9427293 1.0766665 -0.75363908 -0.73819201
24000 1.3900493 1.9883976 1.1081017 -0.86394774 -0.74867166
25000 1.3838912 1.8853041 1.0795751 -0.83043902 -0.75496145
26000 1.3912105 1.9330259 1.1070335 -0.79880182 -0.75809291
27000 1.3891151 1.8548451 1.0676153 -0.81856523 -0.7621244
28000 1.3942624 1.9796706 1.1251407 -0.81762456 -0.76559316
29000 1.3819302 1.8619138 1.0495292 -0.78627491 -0.76680973
30000 1.3968366 1.883107 1.1004588 -0.83902548 -0.77082172
31000 1.3822489 1.8220413 1.0322271 -0.7550338 -0.76999077
Loop time of 22.7579 on 8 procs for 20000 steps with 8000 atoms
Performance: 379649.018 tau/day, 878.817 timesteps/s
99.3% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.4811 | 10.102 | 12.63 | 68.7 | 44.39
Neigh | 4.0495 | 4.9884 | 5.8366 | 37.8 | 21.92
Comm | 1.6695 | 4.9483 | 8.493 | 130.7 | 21.74
Output | 0.0010517 | 0.0017769 | 0.0019059 | 0.7 | 0.01
Modify | 1.6903 | 1.9371 | 2.2355 | 14.8 | 8.51
Other | | 0.7799 | | | 3.43
Nlocal: 1000 ave 1121 max 857 min
Histogram: 2 0 1 1 0 0 0 0 1 3
Nghost: 2299.75 ave 2541 max 2067 min
Histogram: 3 1 0 0 0 0 0 0 2 2
Neighs: 27487.2 ave 33361 max 20651 min
Histogram: 2 1 1 0 0 0 0 0 0 4
Total # of neighbors = 219898
Ave neighs/atom = 27.4872
Neighbor list builds = 3474
Dangerous builds = 0
Total wall time: 0:00:34

225
examples/KAPPA/log.13Oct16.heat.g++.8
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LAMMPS (13 Oct 2016)
# sample LAMMPS input script for thermal conductivity of liquid LJ
# use fix heat to add/subtract energy from 2 regions
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.88207 1.88207 1.88207
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# heat layers
region hot block INF INF INF INF 0 1
region cold block INF INF INF INF 10 11
compute Thot all temp/region hot
compute Tcold all temp/region cold
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 14 14 27
Memory usage per processor = 2.55761 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 0.872163 on 8 procs for 1000 steps with 8000 atoms
Performance: 495320.223 tau/day, 1146.575 timesteps/s
99.5% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48598 | 0.49768 | 0.50892 | 1.1 | 57.06
Neigh | 0.22855 | 0.23236 | 0.23463 | 0.5 | 26.64
Comm | 0.082584 | 0.093727 | 0.10748 | 2.9 | 10.75
Output | 0.0002718 | 0.00028038 | 0.00031757 | 0.1 | 0.03
Modify | 0.028934 | 0.031425 | 0.03322 | 0.8 | 3.60
Other | | 0.01668 | | | 1.91
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
fix 1 all nve
fix hot all heat 1 100.0 region hot
fix cold all heat 1 -100.0 region cold
thermo_style custom step temp c_Thot c_Tcold
thermo 1000
run 10000
Memory usage per processor = 2.55761 Mbytes
Step Temp c_Thot c_Tcold
1000 1.35 1.431295 1.2955644
2000 1.3518468 1.5562602 1.154905
3000 1.3477229 1.5890075 1.2395414
4000 1.3487175 1.5491615 1.2019696
5000 1.3594394 1.5780597 1.1824492
6000 1.3583923 1.541735 1.1675586
7000 1.3700321 1.6735877 1.1279114
8000 1.3631993 1.6367675 1.0697225
9000 1.3739201 1.6846211 1.1138829
10000 1.3751455 1.8039471 1.1500399
11000 1.3716416 1.833336 1.1267278
Loop time of 10.3395 on 8 procs for 10000 steps with 8000 atoms
Performance: 417815.278 tau/day, 967.165 timesteps/s
99.5% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.2189 | 4.9657 | 5.6225 | 25.3 | 48.03
Neigh | 2.1359 | 2.4223 | 2.6741 | 14.8 | 23.43
Comm | 0.83801 | 1.6773 | 2.6984 | 57.1 | 16.22
Output | 0.00042701 | 0.00046191 | 0.00052905 | 0.1 | 0.00
Modify | 1.0143 | 1.0895 | 1.1846 | 5.7 | 10.54
Other | | 0.1844 | | | 1.78
Nlocal: 1000 ave 1131 max 878 min
Histogram: 3 1 0 0 0 0 0 1 1 2
Nghost: 2312.88 ave 2525 max 2114 min
Histogram: 2 2 0 0 0 0 0 1 1 2
Neighs: 27457 ave 33797 max 21031 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Total # of neighbors = 219656
Ave neighs/atom = 27.457
Neighbor list builds = 1691
Dangerous builds = 0
# thermal conductivity calculation
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.heat
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
thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave
run 20000
Memory usage per processor = 2.8078 Mbytes
Step Temp c_Thot c_Tcold v_tdiff f_ave
11000 1.3716416 1.833336 1.1267278 0 0
12000 1.3703433 1.7829467 1.1194444 -0.66044316 0
13000 1.3686734 1.8334366 1.1193477 -0.71431978 -0.71431978
14000 1.3856987 1.8048077 1.1052708 -0.73112558 -0.72272268
15000 1.3820117 1.7460559 1.110725 -0.72927647 -0.72490728
16000 1.3911309 1.923603 1.1161499 -0.77407515 -0.73719925
17000 1.3841301 1.7276486 1.0283807 -0.77278638 -0.74431667
18000 1.3888918 1.7944951 1.0532944 -0.75665895 -0.74637372
19000 1.3876032 1.838174 1.059715 -0.71342263 -0.74166642
20000 1.3724644 1.8297128 1.1439176 -0.77352223 -0.7456484
21000 1.3798921 1.7968403 1.0288381 -0.70077132 -0.74066206
22000 1.3763952 1.8202225 1.0658157 -0.75629111 -0.74222496
23000 1.3911378 1.8691478 1.018589 -0.76094865 -0.74392711
24000 1.3867754 1.7826523 1.09347 -0.80367344 -0.74890597
25000 1.385877 1.9029313 1.0815131 -0.73559505 -0.74788206
26000 1.3791773 1.8904022 1.0151678 -0.7729123 -0.74966993
27000 1.3800063 1.729283 1.127594 -0.71473941 -0.74734123
28000 1.3757197 1.7823772 1.084523 -0.73849831 -0.74678855
29000 1.3777555 1.8287284 1.0715132 -0.70375514 -0.74425717
30000 1.3821118 1.7382856 1.1078333 -0.79892499 -0.74729427
31000 1.3870476 1.8410063 1.1235958 -0.76218423 -0.74807795
Loop time of 22.4057 on 8 procs for 20000 steps with 8000 atoms
Performance: 385616.132 tau/day, 892.630 timesteps/s
99.3% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.6116 | 10.003 | 12.262 | 64.3 | 44.65
Neigh | 4.038 | 4.9528 | 5.8822 | 37.6 | 22.10
Comm | 1.6649 | 4.7143 | 7.6339 | 124.9 | 21.04
Output | 0.00098443 | 0.0017504 | 0.0018921 | 0.7 | 0.01
Modify | 2.1819 | 2.3289 | 2.6598 | 12.6 | 10.39
Other | | 0.4047 | | | 1.81
Nlocal: 1000 ave 1134 max 850 min
Histogram: 2 1 0 1 0 0 0 1 0 3
Nghost: 2307.75 ave 2561 max 2083 min
Histogram: 4 0 0 0 0 0 0 0 2 2
Neighs: 27561.1 ave 34071 max 19891 min
Histogram: 2 1 1 0 0 0 0 0 1 3
Total # of neighbors = 220489
Ave neighs/atom = 27.5611
Neighbor list builds = 3442
Dangerous builds = 0
Total wall time: 0:00:33

230
examples/KAPPA/log.13Oct16.heatflux.g++.8
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LAMMPS (13 Oct 2016)
# sample LAMMPS input script for thermal conductivity of liquid LJ
# Green-Kubo method via compute heat/flux and fix ave/correlate
# settings
variable x equal 10
variable y equal 10
variable z equal 10
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
variable p equal 200 # correlation length
variable s equal 10 # sample interval
variable d equal $p*$s # dump interval
variable d equal 200*$s
variable d equal 200*10
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.88207 1.88207 1.88207
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (18.8207 18.8207 18.8207)
2 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 14 14 14
Memory usage per processor = 2.52285 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0996979 -3.1962625
100 1.1997886 -3.7796264 0 -1.9803934 0.4889458
200 1.271238 -3.7354981 0 -1.8291178 0.6873844
300 1.3346808 -3.6942841 0 -1.6927634 0.84332881
400 1.4020848 -3.7118654 0 -1.6092641 0.87670585
500 1.3723622 -3.6917931 0 -1.6337644 0.92172921
600 1.3451676 -3.7281573 0 -1.7109103 0.76029091
700 1.3021567 -3.6876155 0 -1.7348687 0.82721085
800 1.3489121 -3.7082852 0 -1.6854229 0.86438061
900 1.3708803 -3.6966168 0 -1.6408103 0.921415
1000 1.3640742 -3.7075319 0 -1.6619322 0.86651332
Loop time of 0.457959 on 8 procs for 1000 steps with 4000 atoms
Performance: 943316.262 tau/day, 2183.602 timesteps/s
98.9% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.23307 | 0.24263 | 0.2466 | 1.0 | 52.98
Neigh | 0.10661 | 0.11011 | 0.11166 | 0.5 | 24.04
Comm | 0.069595 | 0.075354 | 0.087444 | 2.2 | 16.45
Output | 0.00028014 | 0.00028831 | 0.00031686 | 0.1 | 0.06
Modify | 0.01694 | 0.01904 | 0.021602 | 1.2 | 4.16
Other | | 0.01053 | | | 2.30
Nlocal: 500 ave 510 max 479 min
Histogram: 1 0 0 0 0 2 1 1 0 3
Nghost: 1519 ave 1539 max 1509 min
Histogram: 2 0 4 0 0 0 0 1 0 1
Neighs: 13553.8 ave 14051 max 12567 min
Histogram: 1 0 0 0 1 0 2 1 1 2
Total # of neighbors = 108430
Ave neighs/atom = 27.1075
Neighbor list builds = 155
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# thermal conductivity calculation
reset_timestep 0
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom NULL virial
compute flux all heat/flux myKE myPE myStress
variable Jx equal c_flux[1]/vol
variable Jy equal c_flux[2]/vol
variable Jz equal c_flux[3]/vol
fix 1 all nve
fix JJ all ave/correlate $s $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
fix JJ all ave/correlate 10 $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
fix JJ all ave/correlate 10 200 $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
fix JJ all ave/correlate 10 200 2000 c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
variable scale equal $s*dt/$t/$t/vol
variable scale equal 10*dt/$t/$t/vol
variable scale equal 10*dt/1.35/$t/vol
variable scale equal 10*dt/1.35/1.35/vol
variable k11 equal trap(f_JJ[3])*${scale}
variable k11 equal trap(f_JJ[3])*4.11522633744856e-06
variable k22 equal trap(f_JJ[4])*${scale}
variable k22 equal trap(f_JJ[4])*4.11522633744856e-06
variable k33 equal trap(f_JJ[5])*${scale}
variable k33 equal trap(f_JJ[5])*4.11522633744856e-06
thermo $d
thermo 2000
thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
run 100000
Memory usage per processor = 4.39785 Mbytes
Step Temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
0 1.35 0.012561273 -0.087295611 -0.037041124 0.014429409 0.69689289 0.12547278
2000 1.3455113 -0.034571206 -0.17570902 -0.057218308 -1.6110148 7.9287556 8.5035767
4000 1.3477761 -0.029528723 0.018790489 0.056107464 7.698411 1.9459053 9.9605272
6000 1.3411436 -0.20281149 0.2184806 0.036024028 4.6533075 1.6223216 3.7246529
8000 1.3561682 0.12038719 0.034930957 0.12173601 4.6450263 1.9032849 2.7566363
10000 1.3397694 -0.14241489 -0.10956496 0.053088086 6.4191535 3.1582257 2.2786677
12000 1.3410756 0.0033462395 0.14337321 0.16381733 5.9663779 1.6774436 1.7442075
14000 1.3484928 0.0080419803 -0.080232102 0.039035519 4.9483626 1.6210893 1.6103343
16000 1.3414836 -0.11063045 -0.031557643 0.032060333 6.1381241 1.438198 1.5831541
18000 1.3488617 0.15908507 -0.021418806 -0.13992507 5.9198613 1.1016464 1.2905478
20000 1.3535727 0.13217689 0.071933521 -0.028452943 6.3746606 1.003194 1.7007101
22000 1.3408534 -0.078953557 -0.0022323663 -0.22979033 5.0105241 1.1489328 1.720847
24000 1.34722 0.074784199 -0.071218632 0.15238165 4.4835452 0.94086945 3.1603615
26000 1.3539218 0.052534363 0.10419096 0.1866213 4.2233104 1.3973253 3.2802881
28000 1.3510105 0.0080425673 -0.03723976 0.20758595 5.261917 1.1931088 3.498831
30000 1.3410807 -0.043957884 0.065683978 0.015386362 4.3815277 1.5000017 3.2237565
32000 1.34766 -0.060481287 0.17142383 0.034367135 4.0974942 1.1637027 3.3771953
34000 1.3417583 -0.10055844 0.050237668 0.06974988 4.1478021 1.0235517 2.9440249
36000 1.3468728 0.09375756 -0.17875264 -0.063513807 4.4412987 0.71084371 3.4316313
38000 1.3496868 -0.038635804 0.117965 0.018050271 4.962332 0.41701129 3.4690212
40000 1.3403452 -0.092158116 0.14432655 -0.062258229 4.9980486 0.3762815 3.1688552
42000 1.3498661 0.085807945 0.010256385 -0.002956898 4.8200626 0.29278287 3.094633
44000 1.3564084 -0.07415163 -0.051327929 -0.18457986 4.7070907 0.3358167 3.0741797
46000 1.3435866 -0.013911463 0.081813372 0.022628846 4.6043718 0.3682401 2.9956189
48000 1.350611 0.036512747 0.080481423 -0.22973181 4.5648715 0.32728516 3.8573343
50000 1.3421783 0.057665789 0.075597141 0.17377918 4.4278473 0.5383886 3.5866168
52000 1.3473497 -0.11159587 -0.09688769 0.19876168 4.3876613 0.43408155 3.4786305
54000 1.3459495 -0.15341705 0.063996148 -0.0038254597 4.8434026 0.62047297 3.445187
56000 1.3545654 -0.082406034 0.089232864 -0.024355614 4.546051 0.7367607 3.3694561
58000 1.3577504 0.082844384 0.019500036 0.073721698 4.4061886 1.4575694 3.2754066
60000 1.348614 -0.16190321 -0.048576343 0.093820555 4.2946463 1.3416919 3.1159234
62000 1.3551143 0.097443296 -0.04420265 -0.25713945 4.1260882 1.2550603 3.063215
64000 1.346239 0.019198575 -0.095746619 0.18383922 4.5691519 1.2615165 2.9935539
66000 1.3535383 -0.0035547901 -0.1753318 0.014025292 4.5371394 1.0740671 2.9362916
68000 1.3421249 -0.18217113 0.077901408 0.04314081 5.1644747 1.0218342 2.9789097
70000 1.3446114 0.029565781 -0.13771336 0.050328878 5.4811405 1.0430806 2.9748623
72000 1.3692655 0.005711741 0.13966773 -0.062638787 5.3033385 1.1040582 2.7599218
74000 1.3405365 -0.054281977 0.038019086 -0.024980877 5.1246258 2.0782965 2.725331
76000 1.3644178 0.040847675 -0.051968108 -0.12259032 5.1218657 1.8504273 2.6804003
78000 1.353792 -0.093663092 0.018784967 -0.073871437 5.025196 1.7789709 2.5339006
80000 1.3520982 -0.09407101 0.010328039 0.0028841073 5.1410049 1.855057 2.6935895
82000 1.3447597 -0.11935066 -0.2184608 0.073543056 5.2645334 1.7883077 4.2012292
84000 1.3712151 -0.064367612 0.021246872 -0.033571866 5.0479674 1.8947341 4.3856536
86000 1.3453867 -0.029842112 -0.042297039 0.05422886 5.0667777 2.0365983 4.4542311
88000 1.3439543 -0.21625828 -0.028119372 -0.010320332 4.9946428 2.3095763 4.3429587
90000 1.3472579 0.058391002 0.037139373 0.03424008 5.0599004 2.8132794 4.4503426
92000 1.361788 0.028891114 0.072799744 -0.12035229 4.8759851 2.5130025 4.2747068
94000 1.3440566 0.043421348 0.049653856 -0.060444094 4.8884081 2.5072981 4.3105221
96000 1.3537566 0.088733517 -0.11449828 -0.049852036 4.8115085 2.4780963 4.2213579
98000 1.3373399 0.25457663 -0.041723778 0.00084565184 4.7163394 2.4100822 4.485536
100000 1.3487502 0.046333889 0.1247351 0.063467467 4.6563279 2.4049358 4.5742925
Loop time of 49.532 on 8 procs for 100000 steps with 4000 atoms
Performance: 872163.631 tau/day, 2018.897 timesteps/s
99.6% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 27.027 | 27.478 | 28.167 | 6.9 | 55.48
Neigh | 11.257 | 11.369 | 11.491 | 2.3 | 22.95
Comm | 6.6783 | 7.6942 | 8.2758 | 19.3 | 15.53
Output | 0.0075166 | 0.024356 | 0.026799 | 4.1 | 0.05
Modify | 1.7374 | 1.7617 | 1.7845 | 1.0 | 3.56
Other | | 1.205 | | | 2.43
Nlocal: 500 ave 505 max 491 min
Histogram: 1 0 0 1 0 1 0 2 2 1
Nghost: 1529.88 ave 1548 max 1508 min
Histogram: 1 1 0 0 1 1 2 0 0 2
Neighs: 13569.8 ave 13906 max 13235 min
Histogram: 1 1 0 1 1 1 1 1 0 1
Total # of neighbors = 108558
Ave neighs/atom = 27.1395
Neighbor list builds = 16041
Dangerous builds = 0
variable kappa equal (v_k11+v_k22+v_k33)/3.0
print "running average conductivity: ${kappa}"
running average conductivity: 3.8785187495769
Total wall time: 0:00:50

245
examples/KAPPA/log.13Oct16.langevin.g++.8
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LAMMPS (13 Oct 2016)
# sample LAMMPS input script for thermal conductivity of liquid LJ
# thermostatting 2 regions via fix langevin
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
variable tlo equal 1.0
variable thi equal 1.70
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
#variable tlo equal 0.3
#variable thi equal 1.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.88207 1.88207 1.88207
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# heat layers
region hot block INF INF INF INF 0 1
region cold block INF INF INF INF 10 11
compute Thot all temp/region hot
compute Tcold all temp/region cold
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 14 14 27
Memory usage per processor = 2.55761 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 0.876399 on 8 procs for 1000 steps with 8000 atoms
Performance: 492926.111 tau/day, 1141.033 timesteps/s
99.4% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47963 | 0.4975 | 0.51846 | 1.6 | 56.77
Neigh | 0.22878 | 0.23186 | 0.23458 | 0.4 | 26.46
Comm | 0.081789 | 0.096763 | 0.11865 | 3.6 | 11.04
Output | 0.000247 | 0.00025409 | 0.00028944 | 0.1 | 0.03
Modify | 0.02689 | 0.033982 | 0.042612 | 2.9 | 3.88
Other | | 0.01604 | | | 1.83
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
fix 1 all nve
fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 1.7 1.0 59804 tally yes
fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 1 1.0 287859 tally yes
fix_modify hot temp Thot
fix_modify cold temp Tcold
variable tdiff equal c_Thot-c_Tcold
thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff
thermo 1000
run 10000
Memory usage per processor = 3.30761 Mbytes
Step Temp c_Thot c_Tcold f_hot f_cold v_tdiff
1000 1.35 1.431295 1.2955644 -0 -0 0.13573065
2000 1.3593243 1.6602094 1.0898701 -0.13903162 0.14234352 0.57033928
3000 1.3412163 1.6308839 1.0677742 -0.2214765 0.25871329 0.56310968
4000 1.3275359 1.5248034 1.0792345 -0.26908328 0.34211202 0.44556887
5000 1.3230922 1.6266046 1.0523802 -0.33175886 0.43533756 0.5742244
6000 1.3037036 1.6021737 1.0408166 -0.3639815 0.49869333 0.56135712
7000 1.2903225 1.5701119 1.0603548 -0.40000421 0.55547714 0.50975712
8000 1.3050677 1.6420218 1.0221774 -0.46368839 0.60293974 0.61984444
9000 1.2950977 1.7153984 1.0583242 -0.51871512 0.66389344 0.65707419
10000 1.3100216 1.6680668 1.0871293 -0.57485359 0.7161839 0.58093752
11000 1.297052 1.6486494 1.088903 -0.60276081 0.75900024 0.55974633
Loop time of 11.5988 on 8 procs for 10000 steps with 8000 atoms
Performance: 372451.299 tau/day, 862.156 timesteps/s
99.4% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.0544 | 4.9719 | 5.8426 | 34.5 | 42.87
Neigh | 2.0735 | 2.3933 | 2.7208 | 18.8 | 20.63
Comm | 0.91559 | 1.9788 | 3.1216 | 70.5 | 17.06
Output | 0.0005753 | 0.00068495 | 0.00080419 | 0.3 | 0.01
Modify | 1.9354 | 1.9837 | 2.0321 | 2.6 | 17.10
Other | | 0.2705 | | | 2.33
Nlocal: 1000 ave 1112 max 841 min
Histogram: 1 1 0 2 0 0 0 0 1 3
Nghost: 2294.38 ave 2506 max 2077 min
Histogram: 2 1 1 0 0 0 0 1 1 2
Neighs: 27441.9 ave 32651 max 19438 min
Histogram: 1 1 0 2 0 0 0 0 0 4
Total # of neighbors = 219535
Ave neighs/atom = 27.4419
Neighbor list builds = 1674
Dangerous builds = 0
# thermal conductivity calculation
# reset langevin thermostats to zero energy accumulation
compute ke all ke/atom
variable temp atom c_ke/1.5
fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 1.7 1.0 59804 tally yes
fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 1 1.0 287859 tally yes
fix_modify hot temp Thot
fix_modify cold temp Tcold
fix ave all ave/time 10 100 1000 v_tdiff ave running
thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave
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.langevin
run 20000
Memory usage per processor = 3.5578 Mbytes
Step Temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave
11000 1.297052 1.6473904 1.088903 -0 -0 0.55848738 0
12000 1.2792808 1.6043738 1.0658375 -0.012256975 0.04611547 0.53853632 0.54492428
13000 1.2787101 1.7035572 1.1159037 -0.073806664 0.099529002 0.58765348 0.5581748
14000 1.289918 1.4642237 1.1073937 -0.11428779 0.13931657 0.35683005 0.56816328
15000 1.2932964 1.5032665 1.0523148 -0.17247717 0.19001309 0.45095174 0.57436291
16000 1.3025037 1.5424316 1.1185175 -0.22598282 0.22640921 0.42391405 0.56973168
17000 1.3009667 1.5582105 1.0745661 -0.27544101 0.26143452 0.48364439 0.5700118
18000 1.2970255 1.5019842 1.0228322 -0.31195285 0.31203237 0.479152 0.56544644
19000 1.2880631 1.5290587 1.0976483 -0.34645573 0.34243366 0.43141047 0.56338309
20000 1.3119675 1.6284144 1.1102294 -0.40922326 0.39217092 0.51818503 0.56614474
21000 1.2838063 1.6670934 0.97721382 -0.43809329 0.46021572 0.68987962 0.5686161
22000 1.2925041 1.7050682 1.0984963 -0.4871305 0.50520177 0.6065719 0.57226368
23000 1.2746463 1.6388503 1.0286701 -0.51212873 0.56478515 0.6101802 0.57290996
24000 1.2745381 1.7085713 1.1362975 -0.54529463 0.58540408 0.57227375 0.57296767
25000 1.2776401 1.5259253 1.0415158 -0.58389862 0.62623289 0.48440948 0.57386374
26000 1.2661888 1.4760829 0.99145001 -0.62638032 0.68155754 0.48463289 0.57021631
27000 1.2923677 1.6070495 1.0300276 -0.70014343 0.70236265 0.5770219 0.57001637
28000 1.2961449 1.7052335 1.0805793 -0.74856241 0.75775659 0.62465427 0.56927907
29000 1.2969474 1.5520176 1.1249649 -0.78900962 0.79539202 0.42705264 0.56986986
30000 1.2900596 1.6556864 1.0302676 -0.84180996 0.87187683 0.6254189 0.57245841
31000 1.2923209 1.6752068 1.0156911 -0.89036148 0.88285227 0.65951571 0.57358134
Loop time of 24.1059 on 8 procs for 20000 steps with 8000 atoms
Performance: 358418.039 tau/day, 829.671 timesteps/s
99.4% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.5967 | 9.9644 | 12.189 | 62.9 | 41.34
Neigh | 3.9305 | 4.7817 | 5.594 | 34.5 | 19.84
Comm | 1.7656 | 4.5624 | 7.6382 | 122.3 | 18.93
Output | 0.0011697 | 0.0018933 | 0.0020008 | 0.6 | 0.01
Modify | 4.1386 | 4.2107 | 4.3622 | 3.8 | 17.47
Other | | 0.5848 | | | 2.43
Nlocal: 1000 ave 1118 max 875 min
Histogram: 2 1 1 0 0 0 0 0 2 2
Nghost: 2298.62 ave 2535 max 2063 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Neighs: 27462.4 ave 32904 max 21333 min
Histogram: 2 2 0 0 0 0 0 0 0 4
Total # of neighbors = 219699
Ave neighs/atom = 27.4624
Neighbor list builds = 3340
Dangerous builds = 0
Total wall time: 0:00:36

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examples/KAPPA/log.13Oct16.mp.g++.8
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LAMMPS (13 Oct 2016)
# sample LAMMPS input script for thermal conductivity of liquid LJ
# Muller-Plathe method via fix thermal_conductivity
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.88207 1.88207 1.88207
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 14 14 27
Memory usage per processor = 2.55761 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 0.875524 on 8 procs for 1000 steps with 8000 atoms
Performance: 493418.774 tau/day, 1142.173 timesteps/s
99.5% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48279 | 0.49681 | 0.51174 | 1.2 | 56.74
Neigh | 0.22868 | 0.23169 | 0.23454 | 0.4 | 26.46
Comm | 0.084792 | 0.098391 | 0.11603 | 3.4 | 11.24
Output | 0.00027204 | 0.00027871 | 0.00031137 | 0.1 | 0.03
Modify | 0.027863 | 0.032316 | 0.039397 | 2.3 | 3.69
Other | | 0.01605 | | | 1.83
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
compute ke all ke/atom
variable temp atom c_ke/1.5
fix 1 all nve
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.mp
fix 3 all thermal/conductivity 10 z 20
variable tdiff equal f_2[11][3]-f_2[1][3]
thermo_style custom step temp epair etotal f_3 v_tdiff
thermo 1000
run 20000
Memory usage per processor = 2.8078 Mbytes
Step Temp E_pair TotEng f_3 v_tdiff
1000 1.35 -3.7100044 -1.6852575 0 0
2000 1.3572899 -3.7210084 -1.6853282 873.12373 0.26058005
3000 1.359979 -3.7268343 -1.6871208 1750.6998 0.40845169
4000 1.3677509 -3.7394553 -1.6880853 2565.8064 0.63828485
5000 1.3742987 -3.750287 -1.6890966 3373.2897 0.70173279
6000 1.3950535 -3.7827674 -1.6904487 4162.6672 0.83210131
7000 1.3843852 -3.7679238 -1.6916056 4947.5882 0.92719731
8000 1.396125 -3.7861373 -1.6922116 5703.4508 0.92426948
9000 1.4135104 -3.812624 -1.6926234 6465.5676 1.0412501
10000 1.4092351 -3.8065359 -1.6929474 7242.2986 1.0772505
11000 1.3966916 -3.7874302 -1.6926547 8007.3229 1.056805
12000 1.4111272 -3.8089829 -1.6925567 8750.8648 1.097621
13000 1.4091888 -3.8074873 -1.6939684 9514.7196 1.0734167
14000 1.4132159 -3.8134636 -1.6939046 10284.269 1.1643391
15000 1.3991348 -3.7928819 -1.694442 11051.851 1.0716016
16000 1.4055537 -3.8013252 -1.6932583 11836.812 1.1506479
17000 1.4127928 -3.8141054 -1.6951811 12626.124 1.1301728
18000 1.4118868 -3.8119733 -1.6944077 13391.631 1.1521394
19000 1.4209268 -3.826811 -1.6956872 14180.009 1.0929393
20000 1.4093812 -3.8083875 -1.6945801 14969.574 1.2113183
21000 1.4202317 -3.8255696 -1.6954884 15735.893 1.161082
Loop time of 21.0741 on 8 procs for 20000 steps with 8000 atoms
Performance: 409982.223 tau/day, 949.033 timesteps/s
99.3% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.4932 | 10.005 | 12.426 | 70.1 | 47.48
Neigh | 4.0592 | 5.0894 | 6.0544 | 41.7 | 24.15
Comm | 1.7793 | 5.0312 | 8.5027 | 134.6 | 23.87
Output | 0.00058484 | 0.00060964 | 0.0007031 | 0.1 | 0.00
Modify | 0.39735 | 0.4211 | 0.43467 | 2.3 | 2.00
Other | | 0.5269 | | | 2.50
Nlocal: 1000 ave 1188 max 806 min
Histogram: 2 1 1 0 0 0 0 0 2 2
Nghost: 2300.5 ave 2645 max 1963 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Neighs: 27897 ave 37064 max 18367 min
Histogram: 2 2 0 0 0 0 0 0 0 4
Total # of neighbors = 223176
Ave neighs/atom = 27.897
Neighbor list builds = 3537
Dangerous builds = 0
# thermal conductivity calculation
# reset fix thermal/conductivity to zero energy accumulation
fix 3 all thermal/conductivity 10 z 20
fix ave all ave/time 1 1 1000 v_tdiff ave running
thermo_style custom step temp epair etotal f_3 v_tdiff f_ave
run 20000
Memory usage per processor = 3.05853 Mbytes
Step Temp E_pair TotEng f_3 v_tdiff f_ave
21000 1.4202317 -3.8255696 -1.6954884 0 1.161082 1.161082
22000 1.4090517 -3.808543 -1.6952296 745.83128 1.1780376 1.1695598
23000 1.4261394 -3.8350237 -1.696082 1516.9526 1.1393504 1.15949
24000 1.4103907 -3.8098769 -1.6945553 2290.0213 1.1962529 1.1686807
25000 1.4205929 -3.8266444 -1.6960213 3028.2748 1.1355183 1.1620482
26000 1.4148587 -3.8168728 -1.69485 3788.0858 1.1902606 1.1667503
27000 1.4226648 -3.8297832 -1.6960528 4580.4932 1.2378446 1.1769066
28000 1.4167854 -3.8205958 -1.6956834 5328.2357 1.2038835 1.1802787
29000 1.4208636 -3.8267081 -1.6956791 6077.036 1.1970863 1.1821462
30000 1.420575 -3.8256917 -1.6950955 6840.5407 1.1884497 1.1827766
31000 1.4233235 -3.8318045 -1.6970861 7576.9859 1.2088723 1.1851489
32000 1.418912 -3.8229407 -1.6948388 8319.9854 1.1604002 1.1830865
33000 1.4161289 -3.8211375 -1.6972096 9097.8598 1.1381183 1.1796274
34000 1.3982574 -3.7915345 -1.6944106 9819.5817 1.1809721 1.1797235
35000 1.4211314 -3.8267235 -1.6952929 10604.381 1.157812 1.1782627
36000 1.4181668 -3.8217718 -1.6947876 11332.942 1.1843186 1.1786412
37000 1.4092823 -3.8094817 -1.6958226 12068.55 1.1043391 1.1742705
38000 1.4220481 -3.8278441 -1.6950386 12815.406 1.1996255 1.1756791
39000 1.4146432 -3.8175526 -1.6958531 13565.714 1.149226 1.1742868
40000 1.4088356 -3.8079173 -1.694928 14309.801 1.1710565 1.1741253
41000 1.4058693 -3.8043119 -1.6957716 15067.894 1.1839862 1.1745949
Loop time of 22.0429 on 8 procs for 20000 steps with 8000 atoms
Performance: 391962.361 tau/day, 907.320 timesteps/s
99.3% CPU use with 8 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.8314 | 10.063 | 12.978 | 88.0 | 45.65
Neigh | 3.8802 | 5.2398 | 6.5269 | 52.7 | 23.77
Comm | 1.828 | 5.8112 | 10.14 | 160.2 | 26.36
Output | 0.00050211 | 0.00052819 | 0.00060391 | 0.1 | 0.00
Modify | 0.39313 | 0.41984 | 0.4453 | 3.3 | 1.90
Other | | 0.5084 | | | 2.31
Nlocal: 1000 ave 1188 max 810 min
Histogram: 2 1 1 0 0 0 0 1 1 2
Nghost: 2304.5 ave 2648 max 1970 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Neighs: 27885.2 ave 36431 max 18556 min
Histogram: 2 2 0 0 0 0 0 0 1 3
Total # of neighbors = 223082
Ave neighs/atom = 27.8852
Neighbor list builds = 3626
Dangerous builds = 0
Total wall time: 0:00:44

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examples/KAPPA/log.15May22.ehex.g++.8 Normal file
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LAMMPS (4 May 2022)
using 1 OpenMP thread(s) per MPI task
# sample LAMMPS input script for thermal conductivity of liquid LJ
# use fix ehex to add/subtract energy from 2 regions
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# heat layers
region hot block INF INF INF INF 0 1
region cold block INF INF INF INF 10 11
compute Thot all temp/region hot
compute Tcold all temp/region cold
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 14 14 27
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 0.925673 on 8 procs for 1000 steps with 8000 atoms
Performance: 466687.339 tau/day, 1080.295 timesteps/s
98.5% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.5071 | 0.52493 | 0.5485 | 1.7 | 56.71
Neigh | 0.23405 | 0.23912 | 0.24396 | 0.7 | 25.83
Comm | 0.084007 | 0.10338 | 0.12987 | 4.9 | 11.17
Output | 0.00030358 | 0.00048259 | 0.0017229 | 0.0 | 0.05
Modify | 0.035045 | 0.043306 | 0.051758 | 3.2 | 4.68
Other | | 0.01446 | | | 1.56
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
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_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold
thermo 1000
run 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.406 | 3.406 | 3.406 Mbytes
Step Temp Temp_hot Temp_cold
1000 1.35 1.431295 1.2955644
2000 1.3537291 1.6418772 1.1875127
3000 1.3615152 1.6451299 1.1769094
4000 1.3612129 1.5281727 1.2022419
5000 1.3552182 1.6672955 1.2212864
6000 1.3643442 1.6072213 1.2390567
7000 1.3665773 1.6909819 1.1466611
8000 1.375741 1.6144274 1.1691231
9000 1.3701136 1.8238424 1.136342
10000 1.3563004 1.8059065 1.1547129
11000 1.3794051 1.692299 1.0515688
Loop time of 10.4087 on 8 procs for 10000 steps with 8000 atoms
Performance: 415036.696 tau/day, 960.733 timesteps/s
98.8% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.2937 | 5.0957 | 5.741 | 23.2 | 48.96
Neigh | 2.1995 | 2.4735 | 2.7099 | 13.0 | 23.76
Comm | 0.81056 | 1.5944 | 2.6024 | 51.8 | 15.32
Output | 0.00049738 | 0.00074599 | 0.0021147 | 0.0 | 0.01
Modify | 0.92166 | 1.0638 | 1.1348 | 7.9 | 10.22
Other | | 0.1804 | | | 1.73
Nlocal: 1000 ave 1105 max 883 min
Histogram: 1 1 2 0 0 0 0 0 2 2
Nghost: 2319.38 ave 2502 max 2114 min
Histogram: 1 3 0 0 0 0 0 0 0 4
Neighs: 27387.9 ave 32453 max 21803 min
Histogram: 2 2 0 0 0 0 0 0 0 4
Total # of neighbors = 219103
Ave neighs/atom = 27.387875
Neighbor list builds = 1696
Dangerous builds = 0
# thermal conductivity calculation
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
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
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903)
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname v_tdiff dTemp_step colname f_ave dTemp
run 20000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.656 | 3.657 | 3.658 Mbytes
Step Temp Temp_hot Temp_cold dTemp_step dTemp
11000 1.3794051 1.6903393 1.0515688 0 0
12000 1.3799777 1.8004888 1.1032219 0.63860014 0
13000 1.3733605 1.7823094 1.0553582 0.65827891 0.65827891
14000 1.3749743 1.7852256 1.1674016 0.68463005 0.67145448
15000 1.3863795 1.8538127 1.0056247 0.73524813 0.69271903
16000 1.3731955 1.7518546 1.0741458 0.74810775 0.70656621
17000 1.3771856 1.9016869 1.0090502 0.73999567 0.7132521
18000 1.3766032 1.7616195 1.1142155 0.73769104 0.71732526
19000 1.3815934 1.7791247 1.1406987 0.73617832 0.72001855
20000 1.3725543 1.8637436 1.0799364 0.73435569 0.7218107
21000 1.3817369 1.8808771 1.0642524 0.76702329 0.72683432
22000 1.3968704 1.840287 1.072304 0.82496419 0.7366473
23000 1.3895558 1.9427293 1.0766665 0.75363908 0.73819201
24000 1.3900493 1.9883976 1.1081017 0.86394774 0.74867166
25000 1.3838912 1.8853041 1.0795751 0.83043902 0.75496145
26000 1.3912105 1.9330259 1.1070335 0.79880182 0.75809291
27000 1.3891151 1.8548451 1.0676153 0.81856523 0.7621244
28000 1.3942624 1.9796706 1.1251407 0.81762456 0.76559316
29000 1.3819302 1.8619138 1.0495292 0.78627491 0.76680973
30000 1.3968366 1.883107 1.1004588 0.83902548 0.77082172
31000 1.3822489 1.8220413 1.0322271 0.7550338 0.76999077
Loop time of 23.253 on 8 procs for 20000 steps with 8000 atoms
Performance: 371564.581 tau/day, 860.103 timesteps/s
98.9% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.0778 | 10.624 | 13.006 | 62.2 | 45.69
Neigh | 4.358 | 5.32 | 6.1917 | 35.5 | 22.88
Comm | 1.5574 | 4.6136 | 8.0947 | 127.6 | 19.84
Output | 0.0025729 | 0.0027796 | 0.0041615 | 1.0 | 0.01
Modify | 2.0737 | 2.2922 | 2.4432 | 9.2 | 9.86
Other | | 0.4005 | | | 1.72
Nlocal: 1000 ave 1121 max 857 min
Histogram: 2 0 1 1 0 0 0 0 1 3
Nghost: 2299.75 ave 2541 max 2067 min
Histogram: 3 1 0 0 0 0 0 0 2 2
Neighs: 27487.2 ave 33361 max 20651 min
Histogram: 2 1 1 0 0 0 0 0 0 4
Total # of neighbors = 219898
Ave neighs/atom = 27.48725
Neighbor list builds = 3474
Dangerous builds = 0
print "Running average thermal conductivity: $(v_kappa:%.2f)"
Running average thermal conductivity: 3.45
Total wall time: 0:00:34

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LAMMPS (4 May 2022)
using 1 OpenMP thread(s) per MPI task
# sample LAMMPS input script for thermal conductivity of liquid LJ
# use fix heat to add/subtract energy from 2 regions
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# heat layers
region hot block INF INF INF INF 0 1
region cold block INF INF INF INF 10 11
compute Thot all temp/region hot
compute Tcold all temp/region cold
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 14 14 27
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 0.944921 on 8 procs for 1000 steps with 8000 atoms
Performance: 457180.899 tau/day, 1058.289 timesteps/s
98.4% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.53036 | 0.5381 | 0.55265 | 1.0 | 56.95
Neigh | 0.24246 | 0.24602 | 0.25063 | 0.5 | 26.04
Comm | 0.092773 | 0.10258 | 0.11364 | 2.3 | 10.86
Output | 0.0003103 | 0.0004958 | 0.0017848 | 0.0 | 0.05
Modify | 0.033332 | 0.043019 | 0.054672 | 3.7 | 4.55
Other | | 0.0147 | | | 1.56
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
fix 1 all nve
fix hot all heat 1 100.0 region hot
fix cold all heat 1 -100.0 region cold
thermo_style custom step temp c_Thot c_Tcold
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold
thermo 1000
run 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.156 | 3.156 | 3.156 Mbytes
Step Temp Temp_hot Temp_cold
1000 1.35 1.431295 1.2955644
2000 1.3518468 1.5562602 1.154905
3000 1.3477229 1.5890075 1.2395414
4000 1.3487175 1.5491615 1.2019696
5000 1.3594394 1.5780597 1.1824492
6000 1.3583923 1.541735 1.1675586
7000 1.3700321 1.6735877 1.1279114
8000 1.3631993 1.6367675 1.0697225
9000 1.3739201 1.6846211 1.1138829
10000 1.3751455 1.8039471 1.1500399
11000 1.3716416 1.833336 1.1267278
Loop time of 11.4492 on 8 procs for 10000 steps with 8000 atoms
Performance: 377320.435 tau/day, 873.427 timesteps/s
98.7% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.6062 | 5.3944 | 6.169 | 26.0 | 47.12
Neigh | 2.3148 | 2.6122 | 2.8769 | 14.9 | 22.82
Comm | 0.82337 | 1.7921 | 2.9417 | 59.6 | 15.65
Output | 0.00052195 | 0.00073566 | 0.0020974 | 0.0 | 0.01
Modify | 1.4086 | 1.4856 | 1.6791 | 9.2 | 12.98
Other | | 0.1641 | | | 1.43
Nlocal: 1000 ave 1131 max 878 min
Histogram: 3 1 0 0 0 0 0 1 1 2
Nghost: 2312.88 ave 2525 max 2114 min
Histogram: 2 2 0 0 0 0 0 1 1 2
Neighs: 27457 ave 33797 max 21031 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Total # of neighbors = 219656
Ave neighs/atom = 27.457
Neighbor list builds = 1691
Dangerous builds = 0
# thermal conductivity calculation
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.heat
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
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903)
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname v_tdiff dTemp_step colname f_ave dTemp
run 20000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.406 | 3.407 | 3.408 Mbytes
Step Temp Temp_hot Temp_cold dTemp_step dTemp
11000 1.3716416 1.833336 1.1267278 0 0
12000 1.3703433 1.7829467 1.1194444 0.66044316 0
13000 1.3686734 1.8334366 1.1193477 0.71431978 0.71431978
14000 1.3856987 1.8048077 1.1052708 0.73112558 0.72272268
15000 1.3820117 1.7460559 1.110725 0.72927647 0.72490728
16000 1.3911309 1.923603 1.1161499 0.77407515 0.73719925
17000 1.3841301 1.7276486 1.0283807 0.77278638 0.74431667
18000 1.3888918 1.7944951 1.0532944 0.75665895 0.74637372
19000 1.3876032 1.838174 1.059715 0.71342263 0.74166642
20000 1.3724644 1.8297128 1.1439176 0.77352223 0.7456484
21000 1.3798921 1.7968403 1.0288381 0.70077132 0.74066206
22000 1.3763952 1.8202225 1.0658157 0.75629111 0.74222496
23000 1.3911378 1.8691478 1.018589 0.76094865 0.74392711
24000 1.3867754 1.7826523 1.09347 0.80367344 0.74890597
25000 1.385877 1.9029313 1.0815131 0.73559505 0.74788206
26000 1.3791773 1.8904022 1.0151678 0.7729123 0.74966993
27000 1.3800063 1.729283 1.127594 0.71473941 0.74734123
28000 1.3757197 1.7823772 1.084523 0.73849831 0.74678855
29000 1.3777555 1.8287284 1.0715132 0.70375514 0.74425717
30000 1.3821118 1.7382856 1.1078333 0.79892499 0.74729427
31000 1.3870476 1.8410063 1.1235958 0.76218423 0.74807795
Loop time of 26.9314 on 8 procs for 20000 steps with 8000 atoms
Performance: 320814.865 tau/day, 742.627 timesteps/s
97.4% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.5017 | 11.183 | 13.664 | 67.1 | 41.52
Neigh | 4.5072 | 5.5343 | 6.4781 | 37.9 | 20.55
Comm | 2.6028 | 5.7342 | 9.01 | 118.2 | 21.29
Output | 0.0041722 | 0.0082705 | 0.0088616 | 1.7 | 0.03
Modify | 3.7207 | 4.0439 | 4.4497 | 13.7 | 15.02
Other | | 0.4277 | | | 1.59
Nlocal: 1000 ave 1134 max 850 min
Histogram: 2 1 0 1 0 0 0 1 0 3
Nghost: 2307.75 ave 2561 max 2083 min
Histogram: 4 0 0 0 0 0 0 0 2 2
Neighs: 27561.1 ave 34071 max 19891 min
Histogram: 2 1 1 0 0 0 0 0 1 3
Total # of neighbors = 220489
Ave neighs/atom = 27.561125
Neighbor list builds = 3442
Dangerous builds = 0
print "Running average thermal conductivity: $(v_kappa:%.2f)"
Running average thermal conductivity: 3.55
Total wall time: 0:00:39

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examples/KAPPA/log.15May22.heatflux.g++.8 Normal file
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LAMMPS (4 May 2022)
using 1 OpenMP thread(s) per MPI task
# sample LAMMPS input script for thermal conductivity of liquid LJ
# Green-Kubo method via compute heat/flux and fix ave/correlate
# settings
variable x equal 10
variable y equal 10
variable z equal 10
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
variable p equal 200 # correlation length
variable s equal 10 # sample interval
variable d equal $p*$s # dump interval
variable d equal 200*$s
variable d equal 200*10
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (18.820721 18.820721 18.820721)
2 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 18.820721)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 14 14 14
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.108 | 3.108 | 3.108 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0996979 -3.1962625
100 1.1997886 -3.7796264 0 -1.9803934 0.4889458
200 1.271238 -3.7354981 0 -1.8291178 0.6873844
300 1.3346808 -3.6942841 0 -1.6927634 0.84332881
400 1.4020848 -3.7118654 0 -1.6092641 0.87670585
500 1.3723622 -3.6917931 0 -1.6337644 0.92172921
600 1.3451676 -3.7281573 0 -1.7109103 0.76029091
700 1.3021567 -3.6876155 0 -1.7348687 0.82721085
800 1.3489121 -3.7082852 0 -1.6854229 0.86438061
900 1.3708803 -3.6966168 0 -1.6408103 0.921415
1000 1.3640742 -3.7075319 0 -1.6619322 0.86651332
Loop time of 0.508902 on 8 procs for 1000 steps with 4000 atoms
Performance: 848886.657 tau/day, 1965.015 timesteps/s
98.2% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.25474 | 0.26957 | 0.27746 | 1.4 | 52.97
Neigh | 0.11684 | 0.12283 | 0.13178 | 1.3 | 24.14
Comm | 0.07187 | 0.089583 | 0.10975 | 3.5 | 17.60
Output | 0.00026594 | 0.00041865 | 0.0014818 | 0.0 | 0.08
Modify | 0.016091 | 0.017624 | 0.018502 | 0.7 | 3.46
Other | | 0.008882 | | | 1.75
Nlocal: 500 ave 510 max 479 min
Histogram: 1 0 0 0 0 2 1 1 0 3
Nghost: 1519 ave 1539 max 1509 min
Histogram: 2 0 4 0 0 0 0 1 0 1
Neighs: 13553.8 ave 14051 max 12567 min
Histogram: 1 0 0 0 1 0 2 1 1 2
Total # of neighbors = 108430
Ave neighs/atom = 27.1075
Neighbor list builds = 155
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# thermal conductivity calculation
reset_timestep 0
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom NULL virial
compute flux all heat/flux myKE myPE myStress
variable Jx equal c_flux[1]/vol
variable Jy equal c_flux[2]/vol
variable Jz equal c_flux[3]/vol
fix 1 all nve
fix JJ all ave/correlate $s $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
fix JJ all ave/correlate 10 $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
fix JJ all ave/correlate 10 200 $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
fix JJ all ave/correlate 10 200 2000 c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running
variable scale equal $s*dt/$t/$t/vol
variable scale equal 10*dt/$t/$t/vol
variable scale equal 10*dt/1.35/$t/vol
variable scale equal 10*dt/1.35/1.35/vol
variable k11 equal trap(f_JJ[3])*${scale}
variable k11 equal trap(f_JJ[3])*4.11522633744856e-06
variable k22 equal trap(f_JJ[4])*${scale}
variable k22 equal trap(f_JJ[4])*4.11522633744856e-06
variable k33 equal trap(f_JJ[5])*${scale}
variable k33 equal trap(f_JJ[5])*4.11522633744856e-06
variable kappa equal (v_k11+v_k22+v_k33)/3.0
thermo $d
thermo 2000
thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 v_kappa
thermo_modify colname v_Jx Jx colname v_Jy Jy colname v_Jz Jz colname v_k11 kappa_11 colname v_k22 kappa_22 colname v_k33 kappa_33 colname v_kappa kappa
run 100000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.986 | 4.986 | 4.986 Mbytes
Step Temp Jx Jy Jz kappa_11 kappa_22 kappa_33 kappa
0 1.35 0.012561273 -0.087295611 -0.037041124 0.014429409 0.69689289 0.12547278 0.27893169
2000 1.3455113 -0.034571206 -0.17570902 -0.057218308 -1.6110148 7.9287556 8.5035767 4.9404392
4000 1.3477761 -0.029528723 0.018790489 0.056107464 7.698411 1.9459053 9.9605272 6.5349478
6000 1.3411436 -0.20281149 0.2184806 0.036024028 4.6533075 1.6223216 3.7246529 3.3334273
8000 1.3561682 0.12038719 0.034930957 0.12173601 4.6450263 1.9032849 2.7566363 3.1016492
10000 1.3397694 -0.14241489 -0.10956496 0.053088086 6.4191535 3.1582257 2.2786677 3.9520156
12000 1.3410756 0.0033462395 0.14337321 0.16381733 5.9663779 1.6774436 1.7442075 3.129343
14000 1.3484928 0.0080419803 -0.080232102 0.039035519 4.9483626 1.6210893 1.6103343 2.7265954
16000 1.3414836 -0.11063045 -0.031557643 0.032060333 6.1381241 1.438198 1.5831541 3.0531587
18000 1.3488617 0.15908507 -0.021418806 -0.13992507 5.9198613 1.1016464 1.2905478 2.7706852
20000 1.3535727 0.13217689 0.071933521 -0.028452943 6.3746606 1.003194 1.7007101 3.0261882
22000 1.3408534 -0.078953557 -0.0022323663 -0.22979033 5.0105241 1.1489328 1.720847 2.626768
24000 1.34722 0.074784199 -0.071218632 0.15238165 4.4835452 0.94086945 3.1603615 2.8615921
26000 1.3539218 0.052534363 0.10419096 0.1866213 4.2233104 1.3973253 3.2802881 2.9669746
28000 1.3510105 0.0080425673 -0.03723976 0.20758595 5.261917 1.1931088 3.498831 3.3179523
30000 1.3410807 -0.043957884 0.065683978 0.015386362 4.3815277 1.5000017 3.2237565 3.0350953
32000 1.34766 -0.060481287 0.17142383 0.034367135 4.0974942 1.1637027 3.3771953 2.8794641
34000 1.3417583 -0.10055844 0.050237668 0.06974988 4.1478021 1.0235517 2.9440249 2.7051263
36000 1.3468728 0.09375756 -0.17875264 -0.063513807 4.4412987 0.71084371 3.4316313 2.8612579
38000 1.3496868 -0.038635804 0.117965 0.018050271 4.962332 0.41701129 3.4690212 2.9494548
40000 1.3403452 -0.092158116 0.14432655 -0.062258229 4.9980486 0.3762815 3.1688552 2.8477284
42000 1.3498661 0.085807945 0.010256385 -0.002956898 4.8200626 0.29278287 3.094633 2.7358261
44000 1.3564084 -0.07415163 -0.051327929 -0.18457986 4.7070907 0.3358167 3.0741797 2.7056957
46000 1.3435866 -0.013911463 0.081813372 0.022628846 4.6043718 0.3682401 2.9956189 2.6560769
48000 1.350611 0.036512747 0.080481423 -0.22973181 4.5648715 0.32728516 3.8573343 2.916497
50000 1.3421783 0.057665789 0.075597141 0.17377918 4.4278473 0.5383886 3.5866168 2.8509509
52000 1.3473497 -0.11159587 -0.09688769 0.19876168 4.3876613 0.43408155 3.4786305 2.7667911
54000 1.3459495 -0.15341705 0.063996148 -0.0038254597 4.8434026 0.62047297 3.445187 2.9696875
56000 1.3545654 -0.082406034 0.089232864 -0.024355614 4.546051 0.7367607 3.3694561 2.8840893
58000 1.3577504 0.082844384 0.019500036 0.073721698 4.4061886 1.4575694 3.2754066 3.0463882
60000 1.348614 -0.16190321 -0.048576343 0.093820555 4.2946463 1.3416919 3.1159234 2.9174205
62000 1.3551143 0.097443296 -0.04420265 -0.25713945 4.1260882 1.2550603 3.063215 2.8147879
64000 1.346239 0.019198575 -0.095746619 0.18383922 4.5691519 1.2615165 2.9935539 2.9414074
66000 1.3535383 -0.0035547901 -0.1753318 0.014025292 4.5371394 1.0740671 2.9362916 2.8491661
68000 1.3421249 -0.18217113 0.077901408 0.04314081 5.1644747 1.0218342 2.9789097 3.0550729
70000 1.3446114 0.029565781 -0.13771336 0.050328878 5.4811405 1.0430806 2.9748623 3.1663612
72000 1.3692655 0.005711741 0.13966773 -0.062638787 5.3033385 1.1040582 2.7599218 3.0557729
74000 1.3405365 -0.054281977 0.038019086 -0.024980877 5.1246258 2.0782965 2.725331 3.3094177
76000 1.3644178 0.040847675 -0.051968108 -0.12259032 5.1218657 1.8504273 2.6804003 3.2175644
78000 1.353792 -0.093663092 0.018784967 -0.073871437 5.025196 1.7789709 2.5339006 3.1126891
80000 1.3520982 -0.09407101 0.010328039 0.0028841073 5.1410049 1.855057 2.6935895 3.2298838
82000 1.3447597 -0.11935066 -0.2184608 0.073543056 5.2645334 1.7883077 4.2012292 3.7513568
84000 1.3712151 -0.064367612 0.021246872 -0.033571866 5.0479674 1.8947341 4.3856536 3.7761184
86000 1.3453867 -0.029842112 -0.042297039 0.05422886 5.0667777 2.0365983 4.4542311 3.8525357
88000 1.3439543 -0.21625828 -0.028119372 -0.010320332 4.9946428 2.3095763 4.3429587 3.8823926
90000 1.3472579 0.058391002 0.037139373 0.03424008 5.0599004 2.8132794 4.4503426 4.1078408
92000 1.361788 0.028891114 0.072799744 -0.12035229 4.8759851 2.5130025 4.2747068 3.8878981
94000 1.3440566 0.043421348 0.049653856 -0.060444094 4.8884081 2.5072981 4.3105221 3.9020761
96000 1.3537566 0.088733517 -0.11449828 -0.049852036 4.8115085 2.4780963 4.2213579 3.8369876
98000 1.3373399 0.25457663 -0.041723778 0.00084565184 4.7163394 2.4100822 4.485536 3.8706525
100000 1.3487502 0.046333889 0.1247351 0.063467467 4.6563279 2.4049358 4.5742925 3.8785187
Loop time of 53.5266 on 8 procs for 100000 steps with 4000 atoms
Performance: 807074.833 tau/day, 1868.229 timesteps/s
98.9% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 29.794 | 30.392 | 31.376 | 8.7 | 56.78
Neigh | 12.248 | 12.475 | 12.79 | 4.5 | 23.31
Comm | 6.5584 | 7.5712 | 8.3818 | 19.5 | 14.14
Output | 0.016848 | 0.067296 | 0.074694 | 7.4 | 0.13
Modify | 2.0311 | 2.0593 | 2.1324 | 2.1 | 3.85
Other | | 0.9616 | | | 1.80
Nlocal: 500 ave 505 max 491 min
Histogram: 1 0 0 1 0 1 0 2 2 1
Nghost: 1529.88 ave 1548 max 1508 min
Histogram: 1 1 0 0 1 1 2 0 0 2
Neighs: 13569.8 ave 13906 max 13235 min
Histogram: 1 1 0 1 1 1 1 1 0 1
Total # of neighbors = 108558
Ave neighs/atom = 27.1395
Neighbor list builds = 16041
Dangerous builds = 0
print "Running average thermal conductivity: $(v_kappa:%.2f)"
Running average thermal conductivity: 3.88
Total wall time: 0:00:54

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LAMMPS (4 May 2022)
using 1 OpenMP thread(s) per MPI task
# sample LAMMPS input script for thermal conductivity of liquid LJ
# thermostatting 2 regions via fix langevin
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
variable tlo equal 1.0
variable thi equal 1.70
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
#variable tlo equal 0.3
#variable thi equal 1.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# heat layers
region hot block INF INF INF INF 0 1
region cold block INF INF INF INF 10 11
compute Thot all temp/region hot
compute Tcold all temp/region cold
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 14 14 27
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 0.988841 on 8 procs for 1000 steps with 8000 atoms
Performance: 436874.916 tau/day, 1011.285 timesteps/s
98.4% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.54855 | 0.56275 | 0.57326 | 1.1 | 56.91
Neigh | 0.25337 | 0.2589 | 0.26473 | 0.7 | 26.18
Comm | 0.096617 | 0.10927 | 0.11899 | 2.2 | 11.05
Output | 0.00032266 | 0.00051276 | 0.0018134 | 0.0 | 0.05
Modify | 0.034998 | 0.042756 | 0.055888 | 4.0 | 4.32
Other | | 0.01466 | | | 1.48
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
fix 1 all nve
fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 1.7 1.0 59804 tally yes
fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 1 1.0 287859 tally yes
fix_modify hot temp Thot
fix_modify cold temp Tcold
variable tdiff equal c_Thot-c_Tcold
thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname f_hot E_hot colname f_cold E_cold colname v_tdiff dTemp_step
thermo 1000
run 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.906 | 3.906 | 3.906 Mbytes
Step Temp Temp_hot Temp_cold E_hot E_cold dTemp_step
1000 1.35 1.431295 1.2955644 -0 -0 0.13573065
2000 1.3593243 1.6602094 1.0898701 -0.13903162 0.14234352 0.57033928
3000 1.3412163 1.6308839 1.0677742 -0.2214765 0.25871329 0.56310968
4000 1.3275359 1.5248034 1.0792345 -0.26908328 0.34211202 0.44556887
5000 1.3230922 1.6266046 1.0523802 -0.33175886 0.43533756 0.5742244
6000 1.3037036 1.6021737 1.0408166 -0.3639815 0.49869333 0.56135712
7000 1.2903225 1.5701119 1.0603548 -0.40000421 0.55547714 0.50975712
8000 1.3050677 1.6420218 1.0221774 -0.46368839 0.60293974 0.61984444
9000 1.2950977 1.7153984 1.0583242 -0.51871512 0.66389344 0.65707419
10000 1.3100216 1.6680668 1.0871293 -0.57485359 0.7161839 0.58093752
11000 1.297052 1.6486494 1.088903 -0.60276081 0.75900024 0.55974633
Loop time of 12.8698 on 8 procs for 10000 steps with 8000 atoms
Performance: 335670.145 tau/day, 777.014 timesteps/s
99.0% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.6624 | 5.5614 | 6.4055 | 30.4 | 43.21
Neigh | 2.3761 | 2.7104 | 3.0796 | 19.6 | 21.06
Comm | 0.8473 | 1.9587 | 3.0217 | 68.6 | 15.22
Output | 0.00068778 | 0.00099949 | 0.0025433 | 0.0 | 0.01
Modify | 2.2811 | 2.3753 | 2.4584 | 3.8 | 18.46
Other | | 0.2629 | | | 2.04
Nlocal: 1000 ave 1112 max 841 min
Histogram: 1 1 0 2 0 0 0 0 1 3
Nghost: 2294.38 ave 2506 max 2077 min
Histogram: 2 1 1 0 0 0 0 1 1 2
Neighs: 27441.9 ave 32651 max 19438 min
Histogram: 1 1 0 2 0 0 0 0 0 4
Total # of neighbors = 219535
Ave neighs/atom = 27.441875
Neighbor list builds = 1674
Dangerous builds = 0
# thermal conductivity calculation
# reset langevin thermostats to zero energy accumulation
compute ke all ke/atom
variable temp atom c_ke/1.5
fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes
fix hot all langevin 1.7 1.7 1.0 59804 tally yes
fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 ${tlo} 1.0 287859 tally yes
fix cold all langevin 1 1 1.0 287859 tally yes
fix_modify hot temp Thot
fix_modify cold temp Tcold
fix ave all ave/time 10 100 1000 v_tdiff ave running
thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903)
thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname f_hot E_hot colname f_cold E_cold colname v_tdiff dTemp_step colname f_ave dTemp
compute layers all chunk/atom bin/1d z lower 0.05 units reduced
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin
variable start_time equal time
variable kappa equal (0.5*(abs(f_hot)+abs(f_cold))/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave
variable kappa equal (0.5*(abs(f_hot)+abs(f_cold))/(time-55)/(lx*ly)/2.0)*(lz/2.0)/f_ave
run 20000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.156 | 4.157 | 4.159 Mbytes
Step Temp Temp_hot Temp_cold E_hot E_cold dTemp_step dTemp
11000 1.297052 1.6473904 1.088903 -0 -0 0.55848738 0
12000 1.2792808 1.6043738 1.0658375 -0.012256975 0.04611547 0.53853632 0.54492428
13000 1.2787101 1.7035572 1.1159037 -0.073806664 0.099529002 0.58765348 0.5581748
14000 1.289918 1.4642237 1.1073937 -0.11428779 0.13931657 0.35683005 0.56816328
15000 1.2932964 1.5032665 1.0523148 -0.17247717 0.19001309 0.45095174 0.57436291
16000 1.3025037 1.5424316 1.1185175 -0.22598282 0.22640921 0.42391405 0.56973168
17000 1.3009667 1.5582105 1.0745661 -0.27544101 0.26143452 0.48364439 0.5700118
18000 1.2970255 1.5019842 1.0228322 -0.31195285 0.31203237 0.479152 0.56544644
19000 1.2880631 1.5290587 1.0976483 -0.34645573 0.34243366 0.43141047 0.56338309
20000 1.3119675 1.6284144 1.1102294 -0.40922326 0.39217092 0.51818503 0.56614474
21000 1.2838063 1.6670934 0.97721382 -0.43809329 0.46021572 0.68987962 0.5686161
22000 1.2925041 1.7050682 1.0984963 -0.4871305 0.50520177 0.6065719 0.57226368
23000 1.2746463 1.6388503 1.0286701 -0.51212873 0.56478515 0.6101802 0.57290996
24000 1.2745381 1.7085713 1.1362975 -0.54529463 0.58540408 0.57227375 0.57296767
25000 1.2776401 1.5259253 1.0415158 -0.58389862 0.62623289 0.48440948 0.57386374
26000 1.2661888 1.4760829 0.99145001 -0.62638032 0.68155754 0.48463289 0.57021631
27000 1.2923677 1.6070495 1.0300276 -0.70014343 0.70236265 0.5770219 0.57001637
28000 1.2961449 1.7052335 1.0805793 -0.74856241 0.75775659 0.62465427 0.56927907
29000 1.2969474 1.5520176 1.1249649 -0.78900962 0.79539202 0.42705264 0.56986986
30000 1.2900596 1.6556864 1.0302676 -0.84180996 0.87187683 0.6254189 0.57245841
31000 1.2923209 1.6752068 1.0156911 -0.89036148 0.88285227 0.65951571 0.57358134
Loop time of 26.7885 on 8 procs for 20000 steps with 8000 atoms
Performance: 322526.365 tau/day, 746.589 timesteps/s
98.8% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.7499 | 11.122 | 13.336 | 57.7 | 41.52
Neigh | 4.4966 | 5.3849 | 6.2482 | 33.9 | 20.10
Comm | 1.6944 | 4.5797 | 7.4844 | 118.6 | 17.10
Output | 0.0026407 | 0.0029145 | 0.0048103 | 1.3 | 0.01
Modify | 4.9295 | 5.0982 | 5.1704 | 3.6 | 19.03
Other | | 0.6013 | | | 2.24
Nlocal: 1000 ave 1118 max 875 min
Histogram: 2 1 1 0 0 0 0 0 2 2
Nghost: 2298.62 ave 2535 max 2063 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Neighs: 27462.4 ave 32904 max 21333 min
Histogram: 2 2 0 0 0 0 0 0 0 4
Total # of neighbors = 219699
Ave neighs/atom = 27.462375
Neighbor list builds = 3340
Dangerous builds = 0
print "Running average thermal conductivity: $(v_kappa:%.2f)"
Running average thermal conductivity: 3.29
Total wall time: 0:00:40

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LAMMPS (4 May 2022)
using 1 OpenMP thread(s) per MPI task
# sample LAMMPS input script for thermal conductivity of liquid LJ
# Muller-Plathe method via fix thermal_conductivity
# settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
# setup problem
units lj
atom_style atomic
lattice fcc ${rho}
lattice fcc 0.6
Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721
region box block 0 $x 0 $y 0 $z
region box block 0 10 0 $y 0 $z
region box block 0 10 0 10 0 $z
region box block 0 10 0 10 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
2 by 1 by 4 MPI processor grid
create_atoms 1 box
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441)
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create $t 87287
velocity all create 1.35 87287
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
# 1st equilibration run
fix 1 all nvt temp $t $t 0.5
fix 1 all nvt temp 1.35 $t 0.5
fix 1 all nvt temp 1.35 1.35 0.5
thermo 100
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 14 14 27
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.35 -4.1241917 0 -2.0994448 -3.1961612
100 1.1819832 -3.7640881 0 -1.991335 0.53985757
200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
800 1.3419995 -3.7155648 0 -1.7028172 0.82925676
900 1.3562214 -3.6965609 0 -1.6624831 0.88908117
1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701
Loop time of 1.03873 on 8 procs for 1000 steps with 8000 atoms
Performance: 415892.564 tau/day, 962.714 timesteps/s
97.8% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.54665 | 0.56747 | 0.59729 | 2.1 | 54.63
Neigh | 0.2534 | 0.26165 | 0.2706 | 1.1 | 25.19
Comm | 0.098389 | 0.13291 | 0.15562 | 5.0 | 12.80
Output | 0.00031975 | 0.00050654 | 0.0018105 | 0.0 | 0.05
Modify | 0.03478 | 0.054868 | 0.082358 | 7.5 | 5.28
Other | | 0.02134 | | | 2.05
Nlocal: 1000 ave 1020 max 982 min
Histogram: 1 0 2 1 0 1 1 1 0 1
Nghost: 2299.5 ave 2331 max 2268 min
Histogram: 1 1 1 1 0 0 0 3 0 1
Neighs: 27122 ave 28382 max 26337 min
Histogram: 2 0 2 1 1 0 0 1 0 1
Total # of neighbors = 216976
Ave neighs/atom = 27.122
Neighbor list builds = 162
Dangerous builds = 0
velocity all scale $t
velocity all scale 1.35
unfix 1
# 2nd equilibration run
compute ke all ke/atom
variable temp atom c_ke/1.5
fix 1 all nve
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.mp
fix 3 all thermal/conductivity 10 z 20
variable tdiff equal f_2[11][3]-f_2[1][3]
thermo_style custom step temp epair etotal f_3 v_tdiff
thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step
thermo 1000
run 20000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.406 | 3.406 | 3.406 Mbytes
Step Temp E_pair TotEng E_delta dTemp_step
1000 1.35 -3.7100044 -1.6852575 0 0
2000 1.3572899 -3.7210084 -1.6853282 873.12373 0.26058005
3000 1.359979 -3.7268343 -1.6871208 1750.6998 0.40845169
4000 1.3677509 -3.7394553 -1.6880853 2565.8064 0.63828485
5000 1.3742987 -3.750287 -1.6890966 3373.2897 0.70173279
6000 1.3950535 -3.7827674 -1.6904487 4162.6672 0.83210131
7000 1.3843852 -3.7679238 -1.6916056 4947.5882 0.92719731
8000 1.396125 -3.7861373 -1.6922116 5703.4508 0.92426948
9000 1.4135104 -3.812624 -1.6926234 6465.5676 1.0412501
10000 1.4092351 -3.8065359 -1.6929474 7242.2986 1.0772505
11000 1.3966916 -3.7874302 -1.6926547 8007.3229 1.056805
12000 1.4111272 -3.8089829 -1.6925567 8750.8648 1.097621
13000 1.4091888 -3.8074873 -1.6939684 9514.7196 1.0734167
14000 1.4132159 -3.8134636 -1.6939046 10284.269 1.1643391
15000 1.3991348 -3.7928819 -1.694442 11051.851 1.0716016
16000 1.4055537 -3.8013252 -1.6932583 11836.812 1.1506479
17000 1.4127928 -3.8141054 -1.6951811 12626.124 1.1301728
18000 1.4118868 -3.8119733 -1.6944077 13391.631 1.1521394
19000 1.4209268 -3.826811 -1.6956872 14180.009 1.0929393
20000 1.4093812 -3.8083875 -1.6945801 14969.574 1.2113183
21000 1.4202317 -3.8255696 -1.6954884 15735.893 1.161082
Loop time of 22.6178 on 8 procs for 20000 steps with 8000 atoms
Performance: 381999.512 tau/day, 884.258 timesteps/s
98.8% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.3142 | 10.998 | 13.345 | 66.5 | 48.63
Neigh | 4.6124 | 5.6787 | 6.7232 | 39.5 | 25.11
Comm | 1.7439 | 4.8855 | 8.2779 | 135.0 | 21.60
Output | 0.00062485 | 0.0010388 | 0.0039271 | 3.4 | 0.00
Modify | 0.47103 | 0.48945 | 0.50317 | 1.6 | 2.16
Other | | 0.5651 | | | 2.50
Nlocal: 1000 ave 1188 max 806 min
Histogram: 2 1 1 0 0 0 0 0 2 2
Nghost: 2300.5 ave 2645 max 1963 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Neighs: 27897 ave 37064 max 18367 min
Histogram: 2 2 0 0 0 0 0 0 0 4
Total # of neighbors = 223176
Ave neighs/atom = 27.897
Neighbor list builds = 3537
Dangerous builds = 0
# thermal conductivity calculation
# reset fix thermal/conductivity to zero energy accumulation
fix 3 all thermal/conductivity 10 z 20
variable start_time equal time
variable kappa equal (f_3/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave
variable kappa equal (f_3/(time-105)/(lx*ly)/2.0)*(lz/2.0)/f_ave
fix ave all ave/time 1 1 1000 v_tdiff ave running
thermo_style custom step temp epair etotal f_3 v_tdiff f_ave
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903)
thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step colname f_ave dTemp
run 20000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.657 | 3.658 | 3.66 Mbytes
Step Temp E_pair TotEng E_delta dTemp_step dTemp
21000 1.4202317 -3.8255696 -1.6954884 0 1.161082 1.161082
22000 1.4090517 -3.808543 -1.6952296 745.83128 1.1780376 1.1695598
23000 1.4261394 -3.8350237 -1.696082 1516.9526 1.1393504 1.15949
24000 1.4103907 -3.8098769 -1.6945553 2290.0213 1.1962529 1.1686807
25000 1.4205929 -3.8266444 -1.6960213 3028.2748 1.1355183 1.1620482
26000 1.4148587 -3.8168728 -1.69485 3788.0858 1.1902606 1.1667503
27000 1.4226648 -3.8297832 -1.6960528 4580.4932 1.2378446 1.1769066
28000 1.4167854 -3.8205958 -1.6956834 5328.2357 1.2038835 1.1802787
29000 1.4208636 -3.8267081 -1.6956791 6077.036 1.1970863 1.1821462
30000 1.420575 -3.8256917 -1.6950955 6840.5407 1.1884497 1.1827766
31000 1.4233235 -3.8318045 -1.6970861 7576.9859 1.2088723 1.1851489
32000 1.418912 -3.8229407 -1.6948388 8319.9854 1.1604002 1.1830865
33000 1.4161289 -3.8211375 -1.6972096 9097.8598 1.1381183 1.1796274
34000 1.3982574 -3.7915345 -1.6944106 9819.5817 1.1809721 1.1797235
35000 1.4211314 -3.8267235 -1.6952929 10604.381 1.157812 1.1782627
36000 1.4181668 -3.8217718 -1.6947876 11332.942 1.1843186 1.1786412
37000 1.4092823 -3.8094817 -1.6958226 12068.55 1.1043391 1.1742705
38000 1.4220481 -3.8278441 -1.6950386 12815.406 1.1996255 1.1756791
39000 1.4146432 -3.8175526 -1.6958531 13565.714 1.149226 1.1742868
40000 1.4088356 -3.8079173 -1.694928 14309.801 1.1710565 1.1741253
41000 1.4058693 -3.8043119 -1.6957716 15067.894 1.1839862 1.1745949
Loop time of 25.6385 on 8 procs for 20000 steps with 8000 atoms
Performance: 336993.233 tau/day, 780.077 timesteps/s
97.3% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.7138 | 11.167 | 14.153 | 84.0 | 43.55
Neigh | 4.5428 | 5.9625 | 7.3617 | 51.3 | 23.26
Comm | 2.6229 | 6.7861 | 10.884 | 145.3 | 26.47
Output | 0.00056897 | 0.0026943 | 0.012204 | 6.9 | 0.01
Modify | 0.51819 | 0.5869 | 0.63774 | 5.3 | 2.29
Other | | 1.134 | | | 4.42
Nlocal: 1000 ave 1188 max 810 min
Histogram: 2 1 1 0 0 0 0 1 1 2
Nghost: 2304.5 ave 2648 max 1970 min
Histogram: 3 1 0 0 0 0 0 0 1 3
Neighs: 27885.2 ave 36431 max 18556 min
Histogram: 2 2 0 0 0 0 0 0 1 3
Total # of neighbors = 223082
Ave neighs/atom = 27.88525
Neighbor list builds = 3626
Dangerous builds = 0
print "Running average thermal conductivity: $(v_kappa:%.2f)"
Running average thermal conductivity: 3.41
Total wall time: 0:00:49

18
examples/KAPPA/profile.7Jun16.ehex.g++.8 → examples/KAPPA/profile.15May22.ehex.g++.8
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@ -1,7 +1,7 @@
# Chunk-averaged data for fix 2 and group all
# Timestep Number-of-chunks Total-count
# Chunk Coord1 Ncount v_temp
12000 20 8000
12000 20 7999.999999999999
1 0.025 322.07 1.73032
2 0.075 335.51 1.65791
3 0.125 357.07 1.53477
@ -106,7 +106,7 @@
18 0.875 370.35 1.51929
19 0.925 343.49 1.65411
20 0.975 321.75 1.75211
17000 20 8000
17000 20 7999.999999999999
1 0.025 318.58 1.8062
2 0.075 337.39 1.69943
3 0.125 358.44 1.55342
@ -127,7 +127,7 @@
18 0.875 369.91 1.52963
19 0.925 341.44 1.67071
20 0.975 323.96 1.73861
18000 20 8000
18000 20 7999.999999999999
1 0.025 317.87 1.80462
2 0.075 332.85 1.71643
3 0.125 362.41 1.57728
@ -232,7 +232,7 @@
18 0.875 365.42 1.56694
19 0.925 344.8 1.66482
20 0.975 324.45 1.72464
23000 20 8000
23000 20 7999.999999999999
1 0.025 315.27 1.82283
2 0.075 322.63 1.75617
3 0.125 347.3 1.63336
@ -253,7 +253,7 @@
18 0.875 368.53 1.56939
19 0.925 336.56 1.71021
20 0.975 322.19 1.82027
24000 20 8000
24000 20 7999.999999999999
1 0.025 306.22 1.91199
2 0.075 325.76 1.76881
3 0.125 343.41 1.68121
@ -274,7 +274,7 @@
18 0.875 363.38 1.56251
19 0.925 345.4 1.62224
20 0.975 319.21 1.72973
25000 20 8000
25000 20 8000.000000000001
1 0.025 303.93 1.87595
2 0.075 322.5 1.78136
3 0.125 343.89 1.65601
@ -295,7 +295,7 @@
18 0.875 376.49 1.55894
19 0.925 341.1 1.66486
20 0.975 314.78 1.80037
26000 20 8000
26000 20 8000.000000000001
1 0.025 309.14 1.86335
2 0.075 330.35 1.77588
3 0.125 340.93 1.71637
@ -358,7 +358,7 @@
18 0.875 373.37 1.52955
19 0.925 347.43 1.71897
20 0.975 322.56 1.77263
29000 20 8000
29000 20 8000.000000000002
1 0.025 306.32 1.84427
2 0.075 315.37 1.72189
3 0.125 336.28 1.63534
@ -379,7 +379,7 @@
18 0.875 366.76 1.54522
19 0.925 344.85 1.66404
20 0.975 329.22 1.71205
30000 20 8000
30000 20 8000.000000000001
1 0.025 308.09 1.89207
2 0.075 319.03 1.81272
3 0.125 338.19 1.69232

20
examples/KAPPA/profile.7Jun16.heat.g++.8 → examples/KAPPA/profile.15May22.heat.g++.8
View File

@ -22,7 +22,7 @@
18 0.875 362.38 1.58774
19 0.925 356.68 1.58572
20 0.975 346.2 1.63678
13000 20 8000
13000 20 8000.000000000001
1 0.025 318.55 1.78446
2 0.075 339.57 1.6873
3 0.125 352.13 1.60227
@ -85,7 +85,7 @@
18 0.875 361.55 1.55703
19 0.925 346.41 1.62695
20 0.975 330.15 1.72757
16000 20 8000
16000 20 8000.000000000001
1 0.025 306.33 1.8508
2 0.075 334.86 1.68695
3 0.125 356.87 1.59134
@ -106,7 +106,7 @@
18 0.875 365.76 1.54801
19 0.925 343.74 1.64342
20 0.975 322.59 1.75857
17000 20 8000
17000 20 7999.999999999999
1 0.025 310.93 1.82241
2 0.075 329.92 1.75204
3 0.125 350.13 1.60837
@ -148,7 +148,7 @@
18 0.875 369.25 1.54246
19 0.925 345.61 1.63271
20 0.975 327.09 1.75129
19000 20 8000
19000 20 8000.000000000001
1 0.025 315.61 1.79908
2 0.075 329.82 1.70308
3 0.125 343.96 1.63278
@ -169,7 +169,7 @@
18 0.875 360.65 1.57203
19 0.925 346.34 1.63047
20 0.975 326.01 1.71263
20000 20 8000
20000 20 8000.000000000002
1 0.025 317.33 1.87602
2 0.075 333.96 1.71854
3 0.125 345.85 1.68538
@ -232,7 +232,7 @@
18 0.875 362.32 1.54729
19 0.925 346.31 1.64909
20 0.975 333.09 1.71265
23000 20 8000
23000 20 7999.999999999999
1 0.025 305.23 1.85561
2 0.075 316.24 1.7503
3 0.125 342.29 1.63776
@ -274,7 +274,7 @@
18 0.875 368.15 1.57185
19 0.925 354.02 1.62554
20 0.975 333.59 1.75438
25000 20 8000
25000 20 8000.000000000001
1 0.025 313.64 1.80634
2 0.075 324.05 1.71933
3 0.125 343.33 1.61348
@ -316,7 +316,7 @@
18 0.875 366.7 1.55646
19 0.925 348.6 1.65512
20 0.975 319.29 1.77302
27000 20 8000
27000 20 7999.999999999999
1 0.025 316.89 1.80217
2 0.075 321.88 1.73459
3 0.125 345.89 1.63671
@ -379,7 +379,7 @@
18 0.875 367.09 1.55544
19 0.925 346.8 1.60587
20 0.975 326.99 1.68799
30000 20 8000
30000 20 8000.000000000001
1 0.025 321.81 1.8543
2 0.075 331.9 1.76078
3 0.125 347.94 1.66013
@ -400,7 +400,7 @@
18 0.875 364.12 1.5531
19 0.925 345.41 1.63361
20 0.975 338.35 1.75235
31000 20 8000
31000 20 7999.999999999999
1 0.025 310.01 1.8588
2 0.075 325.87 1.67311
3 0.125 346.92 1.60961

10254
examples/KAPPA/profile.15May22.heatflux.g++.8 Normal file
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File diff suppressed because it is too large Load Diff

423
examples/KAPPA/profile.15May22.langevin.g++.8 Normal file
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@ -0,0 +1,423 @@
# Chunk-averaged data for fix 2 and group all
# Timestep Number-of-chunks Total-count
# Chunk Coord1 Ncount v_temp
12000 20 7999.999999999999
1 0.025 324.43 1.60834
2 0.075 341.61 1.53785
3 0.125 350.2 1.4877
4 0.175 365.04 1.40516
5 0.225 384.69 1.37298
6 0.275 400.18 1.2663
7 0.325 422.73 1.21391
8 0.375 425.88 1.19949
9 0.425 441.44 1.16103
10 0.475 458.76 1.10454
11 0.525 462.96 1.06491
12 0.575 453.69 1.11021
13 0.625 445.18 1.13249
14 0.675 429.54 1.1833
15 0.725 424.53 1.19473
16 0.775 406.08 1.28831
17 0.825 392.23 1.31652
18 0.875 375.15 1.39838
19 0.925 352.49 1.43048
20 0.975 343.19 1.5113
13000 20 7999.999999999999
1 0.025 320.93 1.60531
2 0.075 329.08 1.51669
3 0.125 351.01 1.44205
4 0.175 365.64 1.43138
5 0.225 389.07 1.38133
6 0.275 404 1.28582
7 0.325 419.56 1.25282
8 0.375 431.92 1.19591
9 0.425 438.64 1.15536
10 0.475 455.91 1.09308
11 0.525 464 1.03551
12 0.575 457.67 1.06902
13 0.625 449.45 1.11096
14 0.675 430.75 1.18392
15 0.725 423.28 1.18573
16 0.775 404.94 1.28146
17 0.825 383.93 1.34686
18 0.875 375.52 1.35266
19 0.925 355.34 1.43395
20 0.975 349.36 1.53054
14000 20 8000
1 0.025 313.38 1.6469
2 0.075 331.44 1.54306
3 0.125 352.25 1.51324
4 0.175 365.46 1.45977
5 0.225 387.26 1.36427
6 0.275 399.65 1.29783
7 0.325 424.16 1.22245
8 0.375 431.2 1.19612
9 0.425 439.18 1.15236
10 0.475 454.35 1.11403
11 0.525 462.79 1.0599
12 0.575 465.42 1.06573
13 0.625 456.66 1.11626
14 0.675 441.23 1.16256
15 0.725 431.9 1.21099
16 0.775 405.4 1.29476
17 0.825 384.39 1.36375
18 0.875 362.37 1.40844
19 0.925 359.21 1.44356
20 0.975 332.3 1.55831
15000 20 8000
1 0.025 317 1.63147
2 0.075 327.18 1.55353
3 0.125 352.32 1.50536
4 0.175 361.61 1.44141
5 0.225 390.66 1.32555
6 0.275 408.59 1.2666
7 0.325 409.22 1.27698
8 0.375 426.21 1.20889
9 0.425 439.13 1.14093
10 0.475 456.79 1.10607
11 0.525 469.6 1.03968
12 0.575 470.28 1.04713
13 0.625 454.2 1.10267
14 0.675 433.89 1.18593
15 0.725 424.87 1.22485
16 0.775 406.98 1.27526
17 0.825 392.62 1.3427
18 0.875 361.38 1.46987
19 0.925 360.57 1.47829
20 0.975 336.9 1.56324
16000 20 8000
1 0.025 319.31 1.59474
2 0.075 330.99 1.56731
3 0.125 352.96 1.49519
4 0.175 361.25 1.45436
5 0.225 387.65 1.35571
6 0.275 403.15 1.3022
7 0.325 416.18 1.24996
8 0.375 430.75 1.19106
9 0.425 440.21 1.15903
10 0.475 457.38 1.1148
11 0.525 467.86 1.04407
12 0.575 468.13 1.06024
13 0.625 451.32 1.14854
14 0.675 444.39 1.18686
15 0.725 416.55 1.24119
16 0.775 401.95 1.29217
17 0.825 390.06 1.32567
18 0.875 366.74 1.40477
19 0.925 351.55 1.5
20 0.975 341.62 1.56779
17000 20 8000
1 0.025 327.13 1.63827
2 0.075 327.24 1.60613
3 0.125 347.89 1.48608
4 0.175 366.31 1.43192
5 0.225 386.23 1.36766
6 0.275 400.19 1.30784
7 0.325 419.68 1.23504
8 0.375 430.47 1.2079
9 0.425 446.6 1.1614
10 0.475 455.77 1.11162
11 0.525 470.4 1.06723
12 0.575 463.91 1.09678
13 0.625 452.59 1.14022
14 0.675 437.09 1.19035
15 0.725 419.45 1.24363
16 0.775 402.68 1.32395
17 0.825 390.72 1.3516
18 0.875 377.43 1.39837
19 0.925 348.47 1.45723
20 0.975 329.75 1.54812
18000 20 7999.999999999999
1 0.025 326.78 1.58515
2 0.075 331.84 1.55152
3 0.125 350.47 1.52315
4 0.175 376.83 1.42354
5 0.225 378.24 1.35515
6 0.275 393.93 1.3185
7 0.325 417.15 1.27872
8 0.375 427.9 1.19008
9 0.425 444.87 1.14026
10 0.475 453.82 1.08571
11 0.525 473.39 1.04867
12 0.575 467.16 1.08732
13 0.625 447.08 1.13176
14 0.675 433.94 1.18893
15 0.725 419.93 1.23404
16 0.775 405.57 1.28696
17 0.825 384.45 1.35102
18 0.875 367.82 1.43603
19 0.925 364.03 1.47601
20 0.975 334.8 1.5772
19000 20 7999.999999999997
1 0.025 323.97 1.59796
2 0.075 336.58 1.53743
3 0.125 352.05 1.45973
4 0.175 371.69 1.40717
5 0.225 372.72 1.40247
6 0.275 402.96 1.30387
7 0.325 420.51 1.23992
8 0.375 428.49 1.21072
9 0.425 445.18 1.17064
10 0.475 460.02 1.10207
11 0.525 468.51 1.05067
12 0.575 458.36 1.09387
13 0.625 447.9 1.14489
14 0.675 440.86 1.16244
15 0.725 424.91 1.23075
16 0.775 396.52 1.33119
17 0.825 380.16 1.37678
18 0.875 365.47 1.465
19 0.925 359.74 1.47827
20 0.975 343.4 1.58725
20000 20 8000.000000000001
1 0.025 323.95 1.65649
2 0.075 339.96 1.55391
3 0.125 356.26 1.45521
4 0.175 369.64 1.41802
5 0.225 376.49 1.40659
6 0.275 400.24 1.3042
7 0.325 423 1.23659
8 0.375 428.73 1.1654
9 0.425 443.16 1.13211
10 0.475 461.94 1.08865
11 0.525 468.5 1.07004
12 0.575 454.26 1.10352
13 0.625 445.98 1.14782
14 0.675 442.13 1.17822
15 0.725 424.51 1.219
16 0.775 402.86 1.32306
17 0.825 374.2 1.37628
18 0.875 370.01 1.45695
19 0.925 360.09 1.52285
20 0.975 334.09 1.58501
21000 20 8000.000000000002
1 0.025 318.7 1.63137
2 0.075 328.87 1.55928
3 0.125 354.61 1.47208
4 0.175 356.23 1.46995
5 0.225 382.73 1.3906
6 0.275 401.41 1.31083
7 0.325 427.86 1.25352
8 0.375 436.72 1.22226
9 0.425 447.32 1.15639
10 0.475 468.67 1.06828
11 0.525 476.2 1.04168
12 0.575 463.51 1.09368
13 0.625 449.06 1.1474
14 0.675 439.67 1.16907
15 0.725 422.56 1.2318
16 0.775 403.12 1.28624
17 0.825 373.64 1.39466
18 0.875 372.85 1.43131
19 0.925 347.12 1.4907
20 0.975 329.15 1.58361
22000 20 8000
1 0.025 323.04 1.65324
2 0.075 327.43 1.59461
3 0.125 341.42 1.51506
4 0.175 363.04 1.46508
5 0.225 380.92 1.35762
6 0.275 405.36 1.26996
7 0.325 421.99 1.21208
8 0.375 438.21 1.15484
9 0.425 450.59 1.13146
10 0.475 466.59 1.07633
11 0.525 472.73 1.04547
12 0.575 460.35 1.0978
13 0.625 450.49 1.10972
14 0.675 438.69 1.17936
15 0.725 425.26 1.23081
16 0.775 409.48 1.28984
17 0.825 391.1 1.34589
18 0.875 349.83 1.47302
19 0.925 346.53 1.51295
20 0.975 336.95 1.54093
23000 20 7999.999999999999
1 0.025 320.63 1.6202
2 0.075 329.18 1.5672
3 0.125 346.15 1.51599
4 0.175 365.66 1.45131
5 0.225 390.33 1.32981
6 0.275 412.23 1.27024
7 0.325 424.94 1.23151
8 0.375 435.15 1.17617
9 0.425 450.77 1.10713
10 0.475 467.2 1.07882
11 0.525 468.45 1.04111
12 0.575 459.21 1.09284
13 0.625 447.57 1.14279
14 0.675 435.43 1.16402
15 0.725 428.73 1.19954
16 0.775 410.05 1.29416
17 0.825 390.83 1.34801
18 0.875 359.74 1.42129
19 0.925 335.33 1.53287
20 0.975 322.42 1.58982
24000 20 7999.999999999999
1 0.025 322.77 1.62757
2 0.075 333.67 1.54744
3 0.125 340.7 1.49219
4 0.175 371.07 1.37482
5 0.225 396.34 1.29492
6 0.275 406.63 1.26711
7 0.325 420.98 1.22028
8 0.375 431.7 1.17677
9 0.425 440.14 1.1432
10 0.475 462.31 1.06847
11 0.525 470.25 1.05525
12 0.575 455.44 1.08106
13 0.625 440.86 1.13575
14 0.675 436.63 1.17026
15 0.725 429.05 1.17415
16 0.775 410.9 1.24948
17 0.825 390.25 1.31711
18 0.875 368.49 1.40466
19 0.925 350.81 1.52444
20 0.975 321.01 1.57808
25000 20 7999.999999999999
1 0.025 312.02 1.63505
2 0.075 333.94 1.54845
3 0.125 361.11 1.46317
4 0.175 371.97 1.42115
5 0.225 389.69 1.3367
6 0.275 402.08 1.2905
7 0.325 416.43 1.26101
8 0.375 429.57 1.18853
9 0.425 447.99 1.14676
10 0.475 464.52 1.0761
11 0.525 459.96 1.05077
12 0.575 449.99 1.09404
13 0.625 452 1.11846
14 0.675 438.85 1.18532
15 0.725 416.43 1.21052
16 0.775 412.52 1.24262
17 0.825 395.41 1.30407
18 0.875 374.13 1.37692
19 0.925 350.86 1.45984
20 0.975 320.53 1.56642
26000 20 8000
1 0.025 324.31 1.57356
2 0.075 331.81 1.52556
3 0.125 351.72 1.46615
4 0.175 365.82 1.41152
5 0.225 382.98 1.36225
6 0.275 402.12 1.28798
7 0.325 406.32 1.25829
8 0.375 435.27 1.18647
9 0.425 453.49 1.12037
10 0.475 462.89 1.09729
11 0.525 465.45 1.05474
12 0.575 459.03 1.08394
13 0.625 448.32 1.16267
14 0.675 434.71 1.1915
15 0.725 425.43 1.21359
16 0.775 413.68 1.23755
17 0.825 391.44 1.31345
18 0.875 372.59 1.3671
19 0.925 340.17 1.46078
20 0.975 332.45 1.48651
27000 20 8000
1 0.025 325.04 1.60375
2 0.075 340.02 1.53577
3 0.125 352.49 1.49596
4 0.175 374.65 1.41462
5 0.225 385.42 1.36199
6 0.275 403.05 1.30961
7 0.325 417 1.21797
8 0.375 424.93 1.19576
9 0.425 452.06 1.13328
10 0.475 455.29 1.08635
11 0.525 458.96 1.03785
12 0.575 458.09 1.08787
13 0.625 451.41 1.10371
14 0.675 435.56 1.13536
15 0.725 422.9 1.20972
16 0.775 400.12 1.285
17 0.825 383.69 1.33289
18 0.875 367.99 1.39547
19 0.925 361.31 1.41919
20 0.975 330.02 1.55009
28000 20 7999.999999999999
1 0.025 318.46 1.62382
2 0.075 330.06 1.57404
3 0.125 338.21 1.488
4 0.175 371.39 1.40315
5 0.225 385.8 1.33727
6 0.275 394.56 1.29576
7 0.325 420.5 1.26925
8 0.375 432.46 1.21155
9 0.425 447.74 1.15185
10 0.475 466.84 1.08894
11 0.525 469.04 1.06609
12 0.575 458.69 1.09989
13 0.625 454.28 1.10128
14 0.675 436.53 1.18166
15 0.725 426.9 1.23579
16 0.775 407 1.28821
17 0.825 390.7 1.35529
18 0.875 365.86 1.41439
19 0.925 353.34 1.50022
20 0.975 331.64 1.55571
29000 20 7999.999999999999
1 0.025 320.19 1.63312
2 0.075 330.09 1.55618
3 0.125 345.39 1.52058
4 0.175 370.48 1.45503
5 0.225 386.9 1.37045
6 0.275 401.31 1.2871
7 0.325 414.98 1.24079
8 0.375 434.79 1.18965
9 0.425 444.5 1.1383
10 0.475 460.4 1.08551
11 0.525 467.26 1.05446
12 0.575 455.03 1.08066
13 0.625 443.27 1.14657
14 0.675 436.29 1.17181
15 0.725 425.15 1.22791
16 0.775 406.92 1.27781
17 0.825 393.46 1.31495
18 0.875 364.46 1.42001
19 0.925 362.69 1.46134
20 0.975 336.44 1.57142
30000 20 8000.000000000002
1 0.025 321.57 1.64563
2 0.075 326.85 1.50756
3 0.125 352.98 1.46667
4 0.175 361.94 1.45273
5 0.225 384.16 1.3508
6 0.275 404.3 1.30642
7 0.325 415.56 1.25403
8 0.375 430.6 1.15564
9 0.425 452.93 1.13491
10 0.475 458.02 1.10193
11 0.525 475.16 1.0281
12 0.575 467.05 1.07923
13 0.625 446.84 1.11758
14 0.675 427.85 1.18775
15 0.725 412.68 1.28358
16 0.775 410.05 1.27221
17 0.825 384.47 1.3378
18 0.875 372.1 1.4467
19 0.925 354.14 1.44309
20 0.975 340.75 1.53467
31000 20 8000
1 0.025 317.97 1.65122
2 0.075 334.2 1.5323
3 0.125 349.7 1.44318
4 0.175 370.34 1.40175
5 0.225 379.65 1.36819
6 0.275 393.79 1.30774
7 0.325 419.2 1.23684
8 0.375 439 1.1804
9 0.425 453.77 1.15198
10 0.475 457.34 1.12122
11 0.525 471.86 1.05773
12 0.575 464.13 1.0945
13 0.625 452.97 1.13525
14 0.675 431.7 1.19934
15 0.725 415.95 1.27097
16 0.775 399.2 1.31547
17 0.825 390.04 1.36643
18 0.875 370.85 1.41883
19 0.925 356.88 1.45535
20 0.975 331.46 1.55832

843
examples/KAPPA/profile.15May22.mp.g++.8 Normal file
View File

@ -0,0 +1,843 @@
# Chunk-averaged data for fix 2 and group all
# Timestep Number-of-chunks Total-count
# Chunk Coord1 Ncount v_temp
2000 20 8000
1 0.025 415.5 1.23034
2 0.075 407.29 1.27112
3 0.125 401.07 1.31449
4 0.175 403.87 1.33329
5 0.225 397.86 1.34078
6 0.275 408.33 1.29533
7 0.325 402.93 1.36409
8 0.375 397.74 1.39609
9 0.425 398.17 1.40146
10 0.475 397.59 1.3936
11 0.525 383.76 1.49092
12 0.575 386.73 1.4368
13 0.625 397.06 1.4032
14 0.675 399.3 1.38434
15 0.725 403.13 1.31729
16 0.775 403.94 1.33694
17 0.825 393.99 1.36073
18 0.875 400.45 1.32511
19 0.925 397 1.33562
20 0.975 404.29 1.30232
3000 20 8000
1 0.025 453.29 1.16593
2 0.075 430.98 1.24608
3 0.125 420.46 1.29064
4 0.175 410.05 1.34905
5 0.225 406.49 1.35403
6 0.275 404.57 1.32764
7 0.325 403.17 1.37253
8 0.375 389.98 1.37702
9 0.425 382.06 1.41632
10 0.475 362.76 1.50583
11 0.525 343.2 1.57438
12 0.575 365.36 1.49547
13 0.625 382.12 1.43187
14 0.675 390.94 1.39664
15 0.725 397.43 1.35572
16 0.775 401.56 1.34566
17 0.825 404.03 1.36849
18 0.875 401.92 1.35928
19 0.925 420.45 1.30529
20 0.975 429.18 1.2345
4000 20 8000
1 0.025 461.68 1.09513
2 0.075 445.9 1.1703
3 0.125 417.25 1.25346
4 0.175 413.5 1.29839
5 0.225 412.16 1.31817
6 0.275 410.01 1.33067
7 0.325 393.96 1.41075
8 0.375 388.36 1.43959
9 0.425 376.79 1.47735
10 0.475 343.24 1.62046
11 0.525 336.49 1.73341
12 0.575 355.25 1.59289
13 0.625 368.83 1.52958
14 0.675 384.29 1.44883
15 0.725 384.95 1.44867
16 0.775 399.09 1.37753
17 0.825 407.15 1.35782
18 0.875 417.77 1.27865
19 0.925 435.5 1.22981
20 0.975 447.83 1.145
5000 20 8000
1 0.025 481.54 1.06332
2 0.075 459.14 1.15776
3 0.125 436.8 1.2544
4 0.175 427.68 1.28406
5 0.225 418.49 1.31404
6 0.275 404.7 1.34013
7 0.325 386.23 1.4184
8 0.375 366.51 1.51168
9 0.425 359.76 1.55376
10 0.475 344.12 1.63837
11 0.525 317.95 1.76505
12 0.575 344.56 1.62566
13 0.625 358.49 1.58144
14 0.675 371.68 1.52153
15 0.725 390.66 1.40598
16 0.775 394.03 1.41308
17 0.825 410.92 1.35719
18 0.875 428.12 1.29761
19 0.925 439.58 1.23596
20 0.975 459.04 1.13188
6000 20 8000
1 0.025 484.05 1.02101
2 0.075 464.77 1.14032
3 0.125 441.56 1.21524
4 0.175 430.64 1.27264
5 0.225 414.33 1.34252
6 0.275 402.88 1.39052
7 0.325 390.62 1.45296
8 0.375 371.05 1.54253
9 0.425 351.27 1.58741
10 0.475 331.08 1.75438
11 0.525 314.04 1.85311
12 0.575 332.86 1.66407
13 0.625 350.4 1.6121
14 0.675 372.28 1.52051
15 0.725 386.14 1.4603
16 0.775 404.37 1.3925
17 0.825 414.42 1.33616
18 0.875 422.3 1.28014
19 0.925 447.55 1.18358
20 0.975 473.39 1.09396
7000 20 8000.000000000001
1 0.025 489.77 1.01792
2 0.075 471.91 1.11387
3 0.125 446.04 1.21504
4 0.175 430.11 1.28371
5 0.225 425.52 1.34288
6 0.275 398.21 1.42032
7 0.325 389.63 1.48032
8 0.375 368.99 1.54959
9 0.425 346.79 1.63726
10 0.475 320.96 1.76265
11 0.525 301.06 1.94512
12 0.575 323.85 1.7268
13 0.625 349.63 1.59565
14 0.675 368.23 1.5252
15 0.725 381.4 1.47823
16 0.775 402.1 1.39655
17 0.825 417.24 1.35212
18 0.875 436.02 1.24569
19 0.925 457.7 1.18478
20 0.975 474.84 1.08226
8000 20 7999.999999999999
1 0.025 492.27 1.00238
2 0.075 472.22 1.08445
3 0.125 456.24 1.17253
4 0.175 433.01 1.25584
5 0.225 421.07 1.34958
6 0.275 403.99 1.39611
7 0.325 394.24 1.46711
8 0.375 361.11 1.60367
9 0.425 345.19 1.67064
10 0.475 304.53 1.91686
11 0.525 300.46 1.92665
12 0.575 324.95 1.78176
13 0.625 347.5 1.64653
14 0.675 375.87 1.55407
15 0.725 382.66 1.45232
16 0.775 405.6 1.39472
17 0.825 415.82 1.32315
18 0.875 434.11 1.26514
19 0.925 450.78 1.18232
20 0.975 478.38 1.08409
9000 20 8000
1 0.025 498.52 0.987753
2 0.075 483.39 1.07811
3 0.125 458.42 1.17891
4 0.175 437.26 1.25608
5 0.225 425.47 1.33684
6 0.275 400.94 1.40144
7 0.325 379.9 1.46405
8 0.375 362.9 1.58147
9 0.425 334.61 1.70056
10 0.475 304.32 1.92655
11 0.525 290.36 2.029
12 0.575 324 1.81241
13 0.625 349.25 1.67868
14 0.675 366.02 1.58848
15 0.725 387.27 1.49739
16 0.775 401.65 1.42398
17 0.825 421.53 1.35991
18 0.875 438.32 1.27023
19 0.925 453.99 1.19099
20 0.975 481.88 1.07411
10000 20 8000
1 0.025 495.91 1.02396
2 0.075 479.75 1.09749
3 0.125 464.37 1.16865
4 0.175 448.55 1.2321
5 0.225 427.82 1.31599
6 0.275 405.2 1.40859
7 0.325 386.61 1.50757
8 0.375 361.78 1.62331
9 0.425 335.89 1.71317
10 0.475 306.28 1.92814
11 0.525 286.59 2.10121
12 0.575 312.84 1.87522
13 0.625 327.02 1.75002
14 0.675 355.42 1.59423
15 0.725 388.74 1.46947
16 0.775 404.28 1.37944
17 0.825 425.92 1.30689
18 0.875 438.45 1.25073
19 0.925 464.97 1.16505
20 0.975 483.61 1.07809
11000 20 8000
1 0.025 495.2 1.01386
2 0.075 484.21 1.07067
3 0.125 460.47 1.1714
4 0.175 441.39 1.24352
5 0.225 421.62 1.35118
6 0.275 413.63 1.39485
7 0.325 377.63 1.53879
8 0.375 358.62 1.63489
9 0.425 335.82 1.71199
10 0.475 296.08 1.87748
11 0.525 275.31 2.07066
12 0.575 303.37 1.92447
13 0.625 336.08 1.7294
14 0.675 369.17 1.61632
15 0.725 392.94 1.47845
16 0.775 411.21 1.40711
17 0.825 423.06 1.34782
18 0.875 449.38 1.23997
19 0.925 469.49 1.17047
20 0.975 485.32 1.08514
12000 20 8000.000000000001
1 0.025 499.94 0.976175
2 0.075 484.73 1.04765
3 0.125 452.84 1.14754
4 0.175 439.2 1.25483
5 0.225 418.27 1.32751
6 0.275 399.76 1.43016
7 0.325 375.81 1.54015
8 0.375 358.06 1.61819
9 0.425 334.51 1.74269
10 0.475 318.33 1.88764
11 0.525 290.59 2.0738
12 0.575 315.71 1.87709
13 0.625 346.35 1.75256
14 0.675 364.88 1.58804
15 0.725 390.81 1.48594
16 0.775 406.81 1.36652
17 0.825 424.7 1.32707
18 0.875 437.76 1.26768
19 0.925 458.54 1.14744
20 0.975 482.4 1.0652
13000 20 8000.000000000001
1 0.025 498.95 1.00629
2 0.075 481.8 1.08497
3 0.125 465.5 1.15572
4 0.175 439.6 1.27346
5 0.225 420.07 1.32751
6 0.275 398.74 1.4143
7 0.325 373.87 1.54317
8 0.375 357.6 1.60275
9 0.425 333.01 1.71416
10 0.475 304.94 1.89779
11 0.525 282.9 2.07971
12 0.575 306.18 1.92825
13 0.625 332.83 1.77058
14 0.675 366.83 1.61928
15 0.725 394.59 1.50562
16 0.775 409.8 1.36867
17 0.825 429.6 1.30989
18 0.875 447.23 1.25447
19 0.925 467.1 1.15291
20 0.975 488.86 1.07235
14000 20 7999.999999999999
1 0.025 496.1 0.997899
2 0.075 481.33 1.08357
3 0.125 460.33 1.17037
4 0.175 442.89 1.22771
5 0.225 432.46 1.29769
6 0.275 408.55 1.41384
7 0.325 382.76 1.52974
8 0.375 354.76 1.69221
9 0.425 333.4 1.77158
10 0.475 303.77 1.95666
11 0.525 282.62 2.16224
12 0.575 301.72 1.96
13 0.625 331.53 1.7852
14 0.675 360.45 1.61926
15 0.725 391.12 1.47428
16 0.775 402.17 1.40985
17 0.825 426.87 1.31585
18 0.875 451.08 1.20686
19 0.925 468.23 1.12015
20 0.975 487.86 1.04
15000 20 8000
1 0.025 494.96 1.00997
2 0.075 484.85 1.07119
3 0.125 465.32 1.15501
4 0.175 451.13 1.28189
5 0.225 432.63 1.3514
6 0.275 409.64 1.41611
7 0.325 387.99 1.50709
8 0.375 359.1 1.67587
9 0.425 319.61 1.80869
10 0.475 297.13 1.94798
11 0.525 279.39 2.08157
12 0.575 293.36 1.97315
13 0.625 328.88 1.73315
14 0.675 359.33 1.59731
15 0.725 380.92 1.53292
16 0.775 412.79 1.38478
17 0.825 428.6 1.3283
18 0.875 451.13 1.24183
19 0.925 471.2 1.15387
20 0.975 492.04 1.05427
16000 20 8000
1 0.025 498.76 1.00751
2 0.075 486.07 1.06924
3 0.125 463.16 1.14356
4 0.175 440.19 1.22518
5 0.225 424.57 1.32559
6 0.275 405.23 1.40373
7 0.325 379.23 1.5187
8 0.375 351.52 1.6514
9 0.425 328.47 1.79752
10 0.475 308.34 1.93207
11 0.525 284.45 2.15816
12 0.575 303.88 1.91137
13 0.625 328.34 1.77897
14 0.675 364.04 1.62015
15 0.725 383.29 1.52178
16 0.775 406.23 1.41383
17 0.825 428.16 1.31354
18 0.875 448.55 1.21095
19 0.925 476.65 1.12303
20 0.975 490.87 1.06309
17000 20 7999.999999999999
1 0.025 501.98 1.01754
2 0.075 486.12 1.05803
3 0.125 465.09 1.15248
4 0.175 441.99 1.25562
5 0.225 425.54 1.33308
6 0.275 410.2 1.42708
7 0.325 378.31 1.53566
8 0.375 360.5 1.66967
9 0.425 322.62 1.79432
10 0.475 298.06 1.91418
11 0.525 271.38 2.14772
12 0.575 297.14 2.00242
13 0.625 338.4 1.77976
14 0.675 366.13 1.60422
15 0.725 385.58 1.50921
16 0.775 405.78 1.41669
17 0.825 425.57 1.29765
18 0.875 455.72 1.22147
19 0.925 477.11 1.13711
20 0.975 486.78 1.07397
18000 20 8000
1 0.025 498.53 1.00361
2 0.075 484.14 1.07365
3 0.125 466.81 1.14334
4 0.175 446.28 1.25392
5 0.225 429.82 1.31988
6 0.275 409.11 1.40489
7 0.325 375.93 1.54725
8 0.375 361.94 1.65295
9 0.425 319.61 1.87399
10 0.475 303.84 1.96221
11 0.525 279.97 2.15575
12 0.575 299.25 1.96922
13 0.625 332.28 1.75356
14 0.675 359.25 1.6522
15 0.725 380.35 1.51572
16 0.775 406.49 1.41932
17 0.825 432.58 1.31968
18 0.875 454.68 1.18799
19 0.925 475.07 1.09877
20 0.975 484.07 1.05265
19000 20 8000.000000000002
1 0.025 496.66 1.0156
2 0.075 485.35 1.06088
3 0.125 474.92 1.14949
4 0.175 449 1.25605
5 0.225 425.41 1.30965
6 0.275 413 1.41073
7 0.325 374.61 1.52877
8 0.375 356.02 1.68783
9 0.425 329.04 1.76522
10 0.475 296.34 1.97294
11 0.525 286.89 2.10854
12 0.575 295.44 1.99154
13 0.625 323.05 1.81865
14 0.675 347.29 1.73547
15 0.725 385.59 1.50272
16 0.775 411.84 1.39649
17 0.825 429.6 1.31633
18 0.875 454.83 1.1834
19 0.925 474.56 1.11023
20 0.975 490.56 1.06466
20000 20 8000.000000000001
1 0.025 497.85 0.99282
2 0.075 487.37 1.04837
3 0.125 471.74 1.09553
4 0.175 446.52 1.22126
5 0.225 424.82 1.30532
6 0.275 410.74 1.42656
7 0.325 380.93 1.53516
8 0.375 355.4 1.65857
9 0.425 322.61 1.81947
10 0.475 297.3 1.91324
11 0.525 273.06 2.20414
12 0.575 289.42 2.06116
13 0.625 331.09 1.81766
14 0.675 355.92 1.70999
15 0.725 383.07 1.53642
16 0.775 415.95 1.4193
17 0.825 436.21 1.31576
18 0.875 456.31 1.23326
19 0.925 475.98 1.13736
20 0.975 487.71 1.06652
21000 20 7999.999999999999
1 0.025 503.21 0.995771
2 0.075 495.59 1.04263
3 0.125 474.11 1.13994
4 0.175 448.06 1.25062
5 0.225 434.05 1.32938
6 0.275 404.47 1.42051
7 0.325 381.25 1.55729
8 0.375 351.08 1.69745
9 0.425 322.7 1.79452
10 0.475 299.28 2.00033
11 0.525 285.68 2.15685
12 0.575 297.47 1.96695
13 0.625 319.43 1.85021
14 0.675 352.79 1.64302
15 0.725 367.53 1.57944
16 0.775 406.65 1.39256
17 0.825 435.09 1.28822
18 0.875 449.28 1.23652
19 0.925 475.48 1.1495
20 0.975 496.8 1.03688
22000 20 7999.999999999999
1 0.025 497.19 0.996225
2 0.075 493.87 1.05005
3 0.125 475.98 1.12092
4 0.175 453.37 1.20514
5 0.225 428.25 1.30239
6 0.275 399.42 1.42903
7 0.325 377.16 1.54299
8 0.375 360.79 1.64886
9 0.425 322.45 1.8429
10 0.475 295.32 2.0194
11 0.525 287.08 2.17426
12 0.575 295.19 2.02787
13 0.625 319.9 1.83753
14 0.675 358.93 1.69102
15 0.725 385.56 1.55536
16 0.775 400.38 1.45737
17 0.825 431.64 1.29292
18 0.875 449.86 1.20792
19 0.925 476.09 1.09488
20 0.975 491.57 1.03881
23000 20 7999.999999999998
1 0.025 507.31 1.00367
2 0.075 486.4 1.07184
3 0.125 473.37 1.13177
4 0.175 456.71 1.19923
5 0.225 432.3 1.30093
6 0.275 397.8 1.44177
7 0.325 387.52 1.54053
8 0.375 354.6 1.67654
9 0.425 327.4 1.8169
10 0.475 294.88 1.99021
11 0.525 278.73 2.14303
12 0.575 293.86 2.04347
13 0.625 324.94 1.83323
14 0.675 347.61 1.6904
15 0.725 381.27 1.52896
16 0.775 402.63 1.44314
17 0.825 427.36 1.31052
18 0.875 455.94 1.20602
19 0.925 475.71 1.13512
20 0.975 493.66 1.05051
24000 20 8000.000000000001
1 0.025 504.64 0.985652
2 0.075 490.29 1.05237
3 0.125 469.12 1.12814
4 0.175 451.87 1.21062
5 0.225 427.82 1.3163
6 0.275 402.9 1.43723
7 0.325 379.97 1.53308
8 0.375 347.42 1.68004
9 0.425 323.13 1.81549
10 0.475 308.38 1.97757
11 0.525 279.53 2.1819
12 0.575 299.62 2.00055
13 0.625 324.26 1.87237
14 0.675 352.32 1.68098
15 0.725 377.34 1.54702
16 0.775 409.89 1.43395
17 0.825 427.12 1.34268
18 0.875 451.75 1.21299
19 0.925 474.3 1.11654
20 0.975 498.33 1.00615
25000 20 8000
1 0.025 500.55 0.995351
2 0.075 500.94 1.03443
3 0.125 472.74 1.11252
4 0.175 448.56 1.23702
5 0.225 430.06 1.33992
6 0.275 404.72 1.4289
7 0.325 376.39 1.54933
8 0.375 346.24 1.72513
9 0.425 325.14 1.8621
10 0.475 307.41 1.91707
11 0.525 283.66 2.13087
12 0.575 295.66 2.01836
13 0.625 327.45 1.81425
14 0.675 348.78 1.67148
15 0.725 373.31 1.54729
16 0.775 407.19 1.38813
17 0.825 431.85 1.30049
18 0.875 451.96 1.22141
19 0.925 474.12 1.14478
20 0.975 493.27 1.05984
26000 20 7999.999999999999
1 0.025 505.63 0.98446
2 0.075 490.07 1.05745
3 0.125 473.96 1.10503
4 0.175 451.76 1.23689
5 0.225 426.64 1.33683
6 0.275 399.3 1.41422
7 0.325 377.71 1.55415
8 0.375 360.4 1.67301
9 0.425 329.27 1.79403
10 0.475 298.59 1.96731
11 0.525 283.25 2.17472
12 0.575 290.71 2.01438
13 0.625 324.19 1.81009
14 0.675 356.7 1.66344
15 0.725 374.74 1.57603
16 0.775 409.1 1.41369
17 0.825 436.88 1.29343
18 0.875 453.95 1.221
19 0.925 466.02 1.13892
20 0.975 491.13 1.05412
27000 20 8000
1 0.025 502.1 0.999709
2 0.075 493.37 1.05445
3 0.125 472.7 1.1232
4 0.175 448.57 1.21628
5 0.225 426.7 1.2944
6 0.275 402.3 1.45418
7 0.325 367.76 1.58564
8 0.375 357.82 1.63849
9 0.425 336.47 1.76532
10 0.475 299.71 1.96108
11 0.525 269.16 2.23755
12 0.575 302.74 1.99101
13 0.625 329.06 1.80009
14 0.675 356.43 1.67893
15 0.725 374.04 1.55009
16 0.775 407.47 1.44769
17 0.825 432.53 1.32373
18 0.875 457.41 1.21077
19 0.925 468.51 1.11895
20 0.975 495.15 1.04297
28000 20 8000
1 0.025 504.84 0.98293
2 0.075 485.88 1.05845
3 0.125 481.77 1.11007
4 0.175 456.42 1.22624
5 0.225 432.41 1.31579
6 0.275 405.09 1.4223
7 0.325 380.21 1.57565
8 0.375 358.53 1.6386
9 0.425 329.4 1.83125
10 0.475 296.46 1.98311
11 0.525 280.6 2.18681
12 0.575 287.99 2.03327
13 0.625 322.78 1.85243
14 0.675 359.65 1.64226
15 0.725 384.02 1.52497
16 0.775 401.92 1.43309
17 0.825 424.1 1.31983
18 0.875 446.85 1.21977
19 0.925 472.63 1.13385
20 0.975 488.45 1.04385
29000 20 8000
1 0.025 506.36 0.971786
2 0.075 493.53 1.0424
3 0.125 471.69 1.1607
4 0.175 450.37 1.22636
5 0.225 431.21 1.31834
6 0.275 403.65 1.42403
7 0.325 389.87 1.50238
8 0.375 355.31 1.64594
9 0.425 321.68 1.80345
10 0.475 304.94 1.98561
11 0.525 279.44 2.16887
12 0.575 288.08 2.02493
13 0.625 322.67 1.83038
14 0.675 345.44 1.71311
15 0.725 391.16 1.53544
16 0.775 407.43 1.41437
17 0.825 429.64 1.35142
18 0.875 446.88 1.22267
19 0.925 467.47 1.14261
20 0.975 493.18 1.02987
30000 20 8000
1 0.025 507.97 0.99114
2 0.075 495.08 1.0466
3 0.125 471.79 1.15132
4 0.175 444.24 1.24142
5 0.225 428.82 1.29627
6 0.275 406.24 1.38487
7 0.325 387.22 1.50186
8 0.375 354.39 1.64309
9 0.425 326.94 1.81843
10 0.475 305.16 1.96763
11 0.525 279.8 2.17959
12 0.575 288.02 2.06379
13 0.625 322.99 1.85013
14 0.675 355.65 1.66551
15 0.725 375.96 1.51994
16 0.775 406.48 1.40629
17 0.825 425.7 1.32397
18 0.875 450.68 1.23442
19 0.925 473.54 1.14262
20 0.975 493.33 1.06379
31000 20 8000
1 0.025 504.28 0.973416
2 0.075 495.79 1.03358
3 0.125 471.55 1.13384
4 0.175 451.67 1.22764
5 0.225 428.32 1.35323
6 0.275 408.27 1.41926
7 0.325 385.84 1.5459
8 0.375 362.57 1.6383
9 0.425 331.63 1.83061
10 0.475 295.59 2.00543
11 0.525 270.3 2.18229
12 0.575 290.38 1.97736
13 0.625 324.29 1.81677
14 0.675 352.47 1.68734
15 0.725 388.33 1.51703
16 0.775 398.22 1.43808
17 0.825 425.65 1.33351
18 0.875 451.69 1.22168
19 0.925 470.73 1.14677
20 0.975 492.43 1.03862
32000 20 8000
1 0.025 505.15 0.981622
2 0.075 491.86 1.0527
3 0.125 477.18 1.11105
4 0.175 454.69 1.18908
5 0.225 426.81 1.33909
6 0.275 403.47 1.43727
7 0.325 372.21 1.58336
8 0.375 356.15 1.6291
9 0.425 335.07 1.74639
10 0.475 303.11 1.97158
11 0.525 275.23 2.14202
12 0.575 295.29 1.99219
13 0.625 325.97 1.82239
14 0.675 346.94 1.71607
15 0.725 383.4 1.55667
16 0.775 399.73 1.47679
17 0.825 429.81 1.34237
18 0.875 451.66 1.2178
19 0.925 470.78 1.12779
20 0.975 495.49 1.04056
33000 20 8000
1 0.025 506.3 0.995549
2 0.075 495.52 1.03704
3 0.125 479.33 1.11577
4 0.175 461.59 1.21273
5 0.225 425.42 1.35526
6 0.275 398.84 1.4736
7 0.325 377.54 1.54382
8 0.375 354.06 1.64181
9 0.425 325 1.79787
10 0.475 291.5 1.96186
11 0.525 280.25 2.13367
12 0.575 293.05 1.98663
13 0.625 331.45 1.81891
14 0.675 350.9 1.66016
15 0.725 380.82 1.56024
16 0.775 400.47 1.47654
17 0.825 428.15 1.35571
18 0.875 454.98 1.23873
19 0.925 472.92 1.13425
20 0.975 491.91 1.0324
34000 20 7999.999999999999
1 0.025 503.99 0.973478
2 0.075 495.02 1.03836
3 0.125 474.47 1.11486
4 0.175 447.33 1.1909
5 0.225 426.53 1.29123
6 0.275 402.41 1.42569
7 0.325 380 1.5129
8 0.375 360.28 1.65317
9 0.425 326.97 1.84957
10 0.475 296.32 2.04071
11 0.525 282.21 2.15445
12 0.575 311.7 1.96688
13 0.625 330.92 1.82476
14 0.675 352.29 1.69769
15 0.725 380.55 1.54897
16 0.775 399.21 1.44011
17 0.825 423.28 1.29535
18 0.875 446.61 1.24278
19 0.925 466.44 1.13076
20 0.975 493.47 1.04889
35000 20 8000
1 0.025 509.36 0.98159
2 0.075 492.04 1.04473
3 0.125 471.66 1.13058
4 0.175 454.96 1.22598
5 0.225 429.71 1.32158
6 0.275 405.22 1.42212
7 0.325 386.29 1.49908
8 0.375 366.28 1.63568
9 0.425 327.3 1.81544
10 0.475 300.26 1.95371
11 0.525 273.61 2.1394
12 0.575 297.94 1.9704
13 0.625 330.39 1.79359
14 0.675 353.29 1.6494
15 0.725 367.97 1.58059
16 0.775 399.79 1.42628
17 0.825 418.09 1.36531
18 0.875 449.67 1.26453
19 0.925 474.15 1.14318
20 0.975 492.02 1.05355
36000 20 8000
1 0.025 503.66 0.97284
2 0.075 491.48 1.0331
3 0.125 466.92 1.14362
4 0.175 448.55 1.22102
5 0.225 426.43 1.32048
6 0.275 409.61 1.40871
7 0.325 389.34 1.48166
8 0.375 359.81 1.6416
9 0.425 330.43 1.7908
10 0.475 304.62 1.97214
11 0.525 287.37 2.15716
12 0.575 301.97 2.00151
13 0.625 328.45 1.81346
14 0.675 349.7 1.68179
15 0.725 378.28 1.54225
16 0.775 394.88 1.42134
17 0.825 419.4 1.32315
18 0.875 448.46 1.21237
19 0.925 472.21 1.13442
20 0.975 488.43 1.04061
37000 20 8000
1 0.025 504.77 0.994896
2 0.075 501.36 1.02238
3 0.125 473.99 1.14728
4 0.175 444.9 1.25756
5 0.225 422.79 1.36663
6 0.275 408.81 1.41777
7 0.325 383.13 1.56853
8 0.375 354.18 1.66336
9 0.425 331.63 1.73954
10 0.475 307.94 1.8677
11 0.525 276.95 2.09923
12 0.575 295.03 1.96608
13 0.625 321.16 1.82682
14 0.675 356.6 1.62709
15 0.725 378.32 1.53219
16 0.775 397.1 1.45551
17 0.825 428.25 1.32664
18 0.875 452.1 1.25633
19 0.925 470.96 1.15807
20 0.975 490.03 1.07276
38000 20 7999.999999999999
1 0.025 505.7 0.968918
2 0.075 492.16 1.01256
3 0.125 479.06 1.11221
4 0.175 444.1 1.22833
5 0.225 414.54 1.36114
6 0.275 396.5 1.45426
7 0.325 381.7 1.48405
8 0.375 358.58 1.62848
9 0.425 334.32 1.75733
10 0.475 310.16 1.90008
11 0.525 282.67 2.16854
12 0.575 298.65 2.08588
13 0.625 325.79 1.8458
14 0.675 360.49 1.64005
15 0.725 379.69 1.59707
16 0.775 401.95 1.44507
17 0.825 426.88 1.32181
18 0.875 447.6 1.2393
19 0.925 471.47 1.13648
20 0.975 487.99 1.04018
39000 20 7999.999999999999
1 0.025 507.45 0.982718
2 0.075 495.99 1.04627
3 0.125 470.64 1.13494
4 0.175 446.64 1.24686
5 0.225 424.79 1.36084
6 0.275 404.62 1.46496
7 0.325 387.85 1.5066
8 0.375 356.92 1.6585
9 0.425 334.06 1.77262
10 0.475 300.9 1.92502
11 0.525 280.91 2.13194
12 0.575 299.51 1.93518
13 0.625 320.37 1.82256
14 0.675 345.61 1.68324
15 0.725 377.54 1.50918
16 0.775 403.98 1.43814
17 0.825 423.79 1.36107
18 0.875 448.09 1.22575
19 0.925 475.99 1.13262
20 0.975 494.35 1.03704
40000 20 8000.000000000002
1 0.025 501.38 0.980165
2 0.075 490.38 1.04038
3 0.125 471.64 1.09321
4 0.175 447.15 1.20684
5 0.225 424.91 1.33421
6 0.275 401.01 1.42752
7 0.325 385.38 1.53096
8 0.375 359.56 1.63337
9 0.425 334.08 1.8033
10 0.475 301.54 2.00277
11 0.525 281.38 2.15122
12 0.575 313.63 1.92646
13 0.625 336.61 1.80366
14 0.675 351.97 1.71083
15 0.725 373.26 1.55935
16 0.775 396.46 1.44152
17 0.825 418.84 1.34615
18 0.875 448.25 1.20745
19 0.925 472.84 1.10142
20 0.975 489.73 1.02147
41000 20 7999.999999999998
1 0.025 503.69 0.988203
2 0.075 495.79 1.03796
3 0.125 477.48 1.14233
4 0.175 447.4 1.22538
5 0.225 425.93 1.3375
6 0.275 399.03 1.44593
7 0.325 380.49 1.5076
8 0.375 359.01 1.58514
9 0.425 332.13 1.73818
10 0.475 305.33 1.95216
11 0.525 277.49 2.17219
12 0.575 297.09 1.92961
13 0.625 331.02 1.78649
14 0.675 356.51 1.6502
15 0.725 373.23 1.56506
16 0.775 398.7 1.47281
17 0.825 426.53 1.36717
18 0.875 452.12 1.24134
19 0.925 468.92 1.14014
20 0.975 492.11 1.05378

10254
examples/KAPPA/profile.1Feb14.heatflux.g++.8
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examples/KAPPA/profile.1Feb14.langevin.g++.8
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@ -1,423 +0,0 @@
# Spatial-averaged data for fix 2 and group all
# Timestep Number-of-bins
# Bin Coord Ncount v_temp
12000 20
1 0.025 325.72 1.64967
2 0.075 336.14 1.57143
3 0.125 351.41 1.49028
4 0.175 367.23 1.4008
5 0.225 377.25 1.34905
6 0.275 393.92 1.28404
7 0.325 416.16 1.25562
8 0.375 428.61 1.18506
9 0.425 449.84 1.15109
10 0.475 454.33 1.10504
11 0.525 467.94 1.05574
12 0.575 453.82 1.09824
13 0.625 441.72 1.17681
14 0.675 432.8 1.20909
15 0.725 420.69 1.26321
16 0.775 408.18 1.28995
17 0.825 388.16 1.35218
18 0.875 380.44 1.40476
19 0.925 362.52 1.49131
20 0.975 343.12 1.54069
13000 20
1 0.025 326.93 1.62447
2 0.075 328.85 1.59067
3 0.125 346.53 1.49534
4 0.175 369.58 1.39919
5 0.225 381.8 1.37081
6 0.275 397.21 1.32621
7 0.325 416.63 1.25081
8 0.375 435.66 1.20685
9 0.425 444.3 1.15261
10 0.475 455.21 1.12613
11 0.525 469.46 1.06947
12 0.575 460.88 1.10122
13 0.625 446.13 1.14406
14 0.675 431.57 1.17892
15 0.725 420.25 1.25139
16 0.775 411.92 1.29256
17 0.825 393.91 1.3768
18 0.875 380.05 1.40528
19 0.925 353.51 1.47243
20 0.975 329.62 1.58025
14000 20
1 0.025 315.39 1.62487
2 0.075 329.43 1.58213
3 0.125 348.35 1.48816
4 0.175 373.05 1.41791
5 0.225 390.09 1.36277
6 0.275 405.06 1.33215
7 0.325 425.46 1.24497
8 0.375 435.29 1.20194
9 0.425 445.06 1.17194
10 0.475 459.46 1.11335
11 0.525 464.07 1.06615
12 0.575 455.49 1.11039
13 0.625 443.66 1.12801
14 0.675 436.65 1.18062
15 0.725 422.64 1.2226
16 0.775 406.1 1.29796
17 0.825 394.03 1.33208
18 0.875 367.95 1.42318
19 0.925 353.93 1.50536
20 0.975 328.84 1.58079
15000 20
1 0.025 311.5 1.63113
2 0.075 340.21 1.56057
3 0.125 355.35 1.48443
4 0.175 382.66 1.41121
5 0.225 394.26 1.32897
6 0.275 400.94 1.28839
7 0.325 411.78 1.24902
8 0.375 434.87 1.19611
9 0.425 446.35 1.13648
10 0.475 461.45 1.07446
11 0.525 461.34 1.06674
12 0.575 459.07 1.10103
13 0.625 446.19 1.14572
14 0.675 435.97 1.1623
15 0.725 422.58 1.23366
16 0.775 409.35 1.25602
17 0.825 383.41 1.32522
18 0.875 363.76 1.38237
19 0.925 351.8 1.43596
20 0.975 327.16 1.55515
16000 20
1 0.025 317.06 1.6253
2 0.075 332.77 1.5555
3 0.125 360.65 1.45467
4 0.175 386.55 1.35133
5 0.225 396.31 1.33146
6 0.275 404.64 1.32491
7 0.325 412.63 1.27369
8 0.375 436.76 1.17996
9 0.425 450.64 1.1196
10 0.475 455.68 1.10583
11 0.525 458.29 1.05545
12 0.575 457.2 1.07045
13 0.625 446.7 1.12193
14 0.675 430.91 1.17483
15 0.725 417.07 1.21866
16 0.775 405.2 1.28002
17 0.825 391.98 1.30686
18 0.875 380.9 1.35056
19 0.925 346.54 1.45051
20 0.975 311.52 1.61127
17000 20
1 0.025 322.65 1.59635
2 0.075 334.55 1.51093
3 0.125 366.63 1.43268
4 0.175 376.34 1.37509
5 0.225 385.74 1.32906
6 0.275 407.31 1.28187
7 0.325 412.93 1.24268
8 0.375 427.54 1.18816
9 0.425 443.8 1.13546
10 0.475 468.4 1.09447
11 0.525 461.55 1.06145
12 0.575 452.26 1.08333
13 0.625 445.05 1.12301
14 0.675 431.68 1.15201
15 0.725 420.66 1.20679
16 0.775 398.93 1.27609
17 0.825 380.75 1.33594
18 0.875 385.16 1.35078
19 0.925 352.25 1.44493
20 0.975 325.82 1.55642
18000 20
1 0.025 311.29 1.67434
2 0.075 336.43 1.52801
3 0.125 357.54 1.48577
4 0.175 375.81 1.3984
5 0.225 385.52 1.3574
6 0.275 404.85 1.2797
7 0.325 420.67 1.21478
8 0.375 434.84 1.15935
9 0.425 438.74 1.11868
10 0.475 450.87 1.10732
11 0.525 456.93 1.0503
12 0.575 454.31 1.08751
13 0.625 447.68 1.13485
14 0.675 433.48 1.1882
15 0.725 425.3 1.2486
16 0.775 405.55 1.29208
17 0.825 387.18 1.34142
18 0.875 369.97 1.37561
19 0.925 358.64 1.47414
20 0.975 344.4 1.53819
19000 20
1 0.025 324.37 1.58311
2 0.075 337.6 1.51044
3 0.125 357.95 1.44619
4 0.175 361.06 1.4015
5 0.225 382.24 1.34526
6 0.275 401.55 1.29526
7 0.325 421.25 1.24305
8 0.375 432.6 1.18384
9 0.425 447.98 1.13928
10 0.475 462.78 1.09575
11 0.525 466.42 1.0576
12 0.575 460.93 1.09741
13 0.625 448 1.14828
14 0.675 434.07 1.19009
15 0.725 421.12 1.23345
16 0.775 399.99 1.31268
17 0.825 383.47 1.33878
18 0.875 361.46 1.42117
19 0.925 354.9 1.47103
20 0.975 340.26 1.50858
20000 20
1 0.025 313.72 1.6487
2 0.075 336.75 1.52299
3 0.125 353.35 1.4565
4 0.175 378.45 1.36805
5 0.225 390.44 1.36083
6 0.275 398.78 1.34945
7 0.325 406.73 1.25621
8 0.375 430.41 1.20402
9 0.425 449.75 1.13024
10 0.475 460 1.08389
11 0.525 470.27 1.03254
12 0.575 461.44 1.08428
13 0.625 446.79 1.13334
14 0.675 425.82 1.17642
15 0.725 412.13 1.2395
16 0.775 408.79 1.31104
17 0.825 387.5 1.37126
18 0.875 365.82 1.45392
19 0.925 359.15 1.44959
20 0.975 343.91 1.52986
21000 20
1 0.025 320.25 1.6191
2 0.075 336.13 1.5036
3 0.125 356.61 1.50164
4 0.175 368.32 1.38292
5 0.225 386.26 1.33927
6 0.275 401.16 1.34834
7 0.325 414.64 1.28787
8 0.375 425.83 1.22321
9 0.425 450.17 1.13796
10 0.475 464.68 1.0782
11 0.525 478.24 1.04231
12 0.575 461.9 1.07149
13 0.625 448.18 1.13139
14 0.675 428.79 1.2153
15 0.725 413.97 1.24794
16 0.775 394.45 1.30746
17 0.825 386.11 1.35095
18 0.875 375.14 1.37882
19 0.925 357.28 1.45878
20 0.975 331.89 1.52785
22000 20
1 0.025 320.37 1.62992
2 0.075 333.02 1.55128
3 0.125 344.37 1.44442
4 0.175 366.15 1.38662
5 0.225 380.29 1.36242
6 0.275 397.18 1.30156
7 0.325 423.48 1.22345
8 0.375 438.63 1.16675
9 0.425 433.24 1.16884
10 0.475 455.79 1.07352
11 0.525 475.95 1.03163
12 0.575 464.5 1.08064
13 0.625 446.7 1.14632
14 0.675 438.63 1.18898
15 0.725 422.72 1.23815
16 0.775 405.99 1.31619
17 0.825 379.47 1.40815
18 0.875 368 1.43814
19 0.925 364.13 1.48984
20 0.975 341.39 1.59912
23000 20
1 0.025 325.44 1.60244
2 0.075 335.36 1.55857
3 0.125 345.55 1.49968
4 0.175 357.83 1.47404
5 0.225 390.25 1.39591
6 0.275 415.92 1.2887
7 0.325 421.66 1.24595
8 0.375 433.91 1.17563
9 0.425 447.52 1.14089
10 0.475 468.95 1.06559
11 0.525 478.79 1.04163
12 0.575 464.42 1.1004
13 0.625 450.97 1.15181
14 0.675 434.72 1.18376
15 0.725 416.63 1.25514
16 0.775 394.6 1.29624
17 0.825 376.66 1.3826
18 0.875 366.76 1.38565
19 0.925 346.71 1.49467
20 0.975 327.35 1.58476
24000 20
1 0.025 330.21 1.606
2 0.075 333.3 1.59105
3 0.125 351.29 1.47358
4 0.175 364.89 1.41907
5 0.225 382.78 1.35585
6 0.275 410.56 1.25973
7 0.325 420.32 1.23086
8 0.375 432.54 1.17746
9 0.425 449.32 1.1115
10 0.475 462.75 1.05462
11 0.525 469.36 1.05271
12 0.575 466.72 1.05664
13 0.625 456.66 1.1164
14 0.675 434.41 1.20663
15 0.725 415.75 1.25433
16 0.775 397.42 1.32091
17 0.825 379.97 1.39402
18 0.875 370.84 1.41237
19 0.925 346.42 1.49635
20 0.975 324.49 1.59137
25000 20
1 0.025 318.4 1.62872
2 0.075 328.59 1.57486
3 0.125 351.33 1.47595
4 0.175 371.95 1.41797
5 0.225 391.28 1.36043
6 0.275 403.08 1.28398
7 0.325 419.93 1.20229
8 0.375 437.64 1.17621
9 0.425 447.94 1.12521
10 0.475 464.74 1.08712
11 0.525 469.5 1.05418
12 0.575 458.54 1.08099
13 0.625 442.02 1.13498
14 0.675 433.2 1.18596
15 0.725 419.23 1.23539
16 0.775 397.05 1.32264
17 0.825 385.88 1.35514
18 0.875 375.73 1.38265
19 0.925 349.77 1.51549
20 0.975 334.2 1.57718
26000 20
1 0.025 307.76 1.61816
2 0.075 335.86 1.53527
3 0.125 349.95 1.50998
4 0.175 376.36 1.40133
5 0.225 394.11 1.33504
6 0.275 407.91 1.26943
7 0.325 425.05 1.21677
8 0.375 435.63 1.17553
9 0.425 448.78 1.11418
10 0.475 463.5 1.07816
11 0.525 470.27 1.05075
12 0.575 460.47 1.07669
13 0.625 437.9 1.14479
14 0.675 431.91 1.18037
15 0.725 414.22 1.25406
16 0.775 402 1.2881
17 0.825 391.85 1.35238
18 0.875 360.6 1.41575
19 0.925 347.03 1.46573
20 0.975 338.84 1.52199
27000 20
1 0.025 319.27 1.62165
2 0.075 331.03 1.54185
3 0.125 358.09 1.45185
4 0.175 378.55 1.35791
5 0.225 398.82 1.30363
6 0.275 407.08 1.26087
7 0.325 422.56 1.20838
8 0.375 430.66 1.16356
9 0.425 451.49 1.10503
10 0.475 462.83 1.06674
11 0.525 463.99 1.05389
12 0.575 451.29 1.08789
13 0.625 445.63 1.1482
14 0.675 425.44 1.1947
15 0.725 419.86 1.24214
16 0.775 403.68 1.30287
17 0.825 387.88 1.33637
18 0.875 373.51 1.38336
19 0.925 342.96 1.45443
20 0.975 325.38 1.54167
28000 20
1 0.025 317.13 1.65552
2 0.075 334.94 1.52515
3 0.125 355.63 1.42914
4 0.175 384.57 1.30534
5 0.225 398.73 1.31776
6 0.275 408.42 1.20798
7 0.325 418.97 1.20015
8 0.375 433.01 1.15746
9 0.425 448.54 1.13361
10 0.475 457.08 1.08417
11 0.525 459.47 1.04915
12 0.575 451.96 1.11723
13 0.625 441.42 1.14282
14 0.675 433.27 1.19591
15 0.725 421.95 1.22752
16 0.775 402.02 1.28563
17 0.825 377.29 1.37178
18 0.875 367.18 1.42641
19 0.925 348.88 1.46729
20 0.975 339.54 1.56004
29000 20
1 0.025 315.2 1.59355
2 0.075 340.85 1.52259
3 0.125 365.44 1.47495
4 0.175 383.47 1.36231
5 0.225 404.02 1.30424
6 0.275 421.45 1.22747
7 0.325 422.98 1.23362
8 0.375 432.41 1.18915
9 0.425 444.49 1.12834
10 0.475 456.55 1.11099
11 0.525 456.36 1.07884
12 0.575 456.87 1.11769
13 0.625 449.47 1.13001
14 0.675 433.42 1.17867
15 0.725 417.92 1.22338
16 0.775 396.21 1.29975
17 0.825 374.77 1.35437
18 0.875 369.46 1.40491
19 0.925 345.34 1.4422
20 0.975 313.32 1.59329
30000 20
1 0.025 324.48 1.62185
2 0.075 335.84 1.52267
3 0.125 360.22 1.41331
4 0.175 385.34 1.31177
5 0.225 393.42 1.30704
6 0.275 415.26 1.24766
7 0.325 427.87 1.218
8 0.375 433.34 1.18322
9 0.425 441.77 1.12999
10 0.475 455.06 1.07443
11 0.525 465.81 1.04844
12 0.575 454.41 1.08694
13 0.625 444.04 1.15679
14 0.675 432.36 1.18503
15 0.725 422.91 1.22934
16 0.775 391.34 1.31983
17 0.825 384.3 1.37946
18 0.875 369.77 1.40996
19 0.925 340.76 1.47343
20 0.975 321.7 1.53491
31000 20
1 0.025 312.63 1.61684
2 0.075 332.75 1.51557
3 0.125 365.72 1.4045
4 0.175 391.06 1.34269
5 0.225 401.07 1.28523
6 0.275 401.64 1.26224
7 0.325 421.37 1.24702
8 0.375 438.98 1.18125
9 0.425 448.02 1.13722
10 0.475 461.03 1.101
11 0.525 473.07 1.04227
12 0.575 457.88 1.07795
13 0.625 446.31 1.14042
14 0.675 433.75 1.16932
15 0.725 410.41 1.25175
16 0.775 389.58 1.29215
17 0.825 377.56 1.35425
18 0.875 360.08 1.42641
19 0.925 347.69 1.47437
20 0.975 329.4 1.5529

843
examples/KAPPA/profile.1Feb14.mp.g++.8
View File

@ -1,843 +0,0 @@
# Spatial-averaged data for fix 2 and group all
# Timestep Number-of-bins
# Bin Coord Ncount v_temp
2000 20
1 0.025 408.19 1.23094
2 0.075 408.64 1.28547
3 0.125 402.61 1.31096
4 0.175 399.07 1.34667
5 0.225 401.91 1.3233
6 0.275 407.13 1.30466
7 0.325 402.81 1.33426
8 0.375 398.84 1.39823
9 0.425 403.7 1.38538
10 0.475 394.63 1.40398
11 0.525 379.14 1.49064
12 0.575 388.25 1.42761
13 0.625 397.15 1.40794
14 0.675 397.51 1.38329
15 0.725 405.96 1.3403
16 0.775 402 1.34272
17 0.825 399.95 1.35834
18 0.875 397.38 1.33209
19 0.925 397.59 1.32846
20 0.975 407.54 1.29748
3000 20
1 0.025 439.11 1.18126
2 0.075 431.31 1.23972
3 0.125 415.45 1.33353
4 0.175 410.98 1.33609
5 0.225 410.85 1.33499
6 0.275 402.98 1.36129
7 0.325 402.98 1.35413
8 0.375 396 1.40962
9 0.425 388.02 1.4152
10 0.475 364.5 1.48249
11 0.525 349.37 1.5884
12 0.575 363.96 1.51626
13 0.625 374.78 1.44185
14 0.675 374.66 1.39171
15 0.725 397.21 1.33262
16 0.775 408.14 1.3466
17 0.825 405.26 1.32541
18 0.875 417.88 1.29207
19 0.925 420.74 1.30128
20 0.975 425.82 1.26506
4000 20
1 0.025 458.1 1.11989
2 0.075 442.59 1.19037
3 0.125 421.91 1.2786
4 0.175 413.54 1.30989
5 0.225 421.66 1.30544
6 0.275 405.34 1.33082
7 0.325 390.98 1.37382
8 0.375 381.29 1.39754
9 0.425 371.63 1.46937
10 0.475 349.14 1.60137
11 0.525 321.19 1.75166
12 0.575 351.69 1.5907
13 0.625 376.09 1.51591
14 0.675 382.84 1.46283
15 0.725 398.02 1.39733
16 0.775 405.73 1.36226
17 0.825 414.41 1.32542
18 0.875 418.58 1.29152
19 0.925 430.96 1.24851
20 0.975 444.31 1.19226
5000 20
1 0.025 464.38 1.11971
2 0.075 449.49 1.17582
3 0.125 437.54 1.24449
4 0.175 432.27 1.26161
5 0.225 414.51 1.34413
6 0.275 403.81 1.39217
7 0.325 400.68 1.38781
8 0.375 381.32 1.48424
9 0.425 366.54 1.55976
10 0.475 339.84 1.65015
11 0.525 314.87 1.80832
12 0.575 335.17 1.66079
13 0.625 354.15 1.52298
14 0.675 373.09 1.47285
15 0.725 388.27 1.40274
16 0.775 402.75 1.35614
17 0.825 416.77 1.27844
18 0.875 426.65 1.28447
19 0.925 437.37 1.21971
20 0.975 460.53 1.16891
6000 20
1 0.025 477.79 1.07138
2 0.075 463.61 1.14115
3 0.125 442.69 1.21507
4 0.175 430.3 1.26827
5 0.225 420.24 1.30748
6 0.275 399.59 1.38073
7 0.325 398.29 1.42137
8 0.375 382.27 1.46754
9 0.425 355.24 1.59727
10 0.475 326.88 1.74182
11 0.525 310.62 1.89724
12 0.575 316.85 1.76669
13 0.625 342.76 1.64659
14 0.675 369.14 1.53832
15 0.725 388.27 1.44001
16 0.775 406.82 1.37819
17 0.825 422.25 1.33123
18 0.875 435.95 1.26146
19 0.925 449.93 1.19376
20 0.975 460.51 1.13057
7000 20
1 0.025 488.18 1.0373
2 0.075 470.37 1.10519
3 0.125 443.36 1.20722
4 0.175 435.37 1.26553
5 0.225 426.31 1.31093
6 0.275 405.18 1.43091
7 0.325 387.67 1.45743
8 0.375 379.81 1.49047
9 0.425 352.41 1.61721
10 0.475 315.06 1.77476
11 0.525 302.37 1.94483
12 0.575 307.9 1.88394
13 0.625 338.8 1.6864
14 0.675 366.12 1.57193
15 0.725 381.74 1.45382
16 0.775 403.74 1.39846
17 0.825 429.37 1.31364
18 0.875 443.37 1.22401
19 0.925 450.8 1.21206
20 0.975 472.07 1.09677
8000 20
1 0.025 490.53 1.03918
2 0.075 475.5 1.09852
3 0.125 450.53 1.20924
4 0.175 440.45 1.26306
5 0.225 424.99 1.32063
6 0.275 416.4 1.37795
7 0.325 392.71 1.45664
8 0.375 369.57 1.55868
9 0.425 340.58 1.69566
10 0.475 310.51 1.82773
11 0.525 290.63 2.03311
12 0.575 303.08 1.86013
13 0.625 338.35 1.67357
14 0.675 365.2 1.57201
15 0.725 385.64 1.47216
16 0.775 408.61 1.36367
17 0.825 426.01 1.32799
18 0.875 435.64 1.27383
19 0.925 459.04 1.18076
20 0.975 476.03 1.09128
9000 20
1 0.025 493.66 1.01785
2 0.075 475.36 1.09064
3 0.125 456.41 1.17998
4 0.175 438.35 1.24876
5 0.225 425.48 1.32749
6 0.275 408.77 1.39366
7 0.325 391.89 1.49337
8 0.375 367.99 1.5315
9 0.425 342.16 1.66355
10 0.475 308.44 1.85595
11 0.525 289.5 2.1012
12 0.575 310.94 1.86623
13 0.625 330.85 1.74731
14 0.675 352.26 1.61026
15 0.725 387.52 1.49891
16 0.775 412.22 1.41324
17 0.825 423 1.32256
18 0.875 440.12 1.24547
19 0.925 461.13 1.14324
20 0.975 483.95 1.06894
10000 20
1 0.025 493.44 1.00485
2 0.075 479.96 1.08166
3 0.125 458.49 1.17006
4 0.175 439.98 1.27607
5 0.225 425.46 1.32928
6 0.275 405.36 1.41098
7 0.325 394.95 1.47586
8 0.375 366.38 1.61175
9 0.425 344.7 1.66117
10 0.475 308.49 1.88533
11 0.525 288.96 2.0408
12 0.575 303.38 1.9296
13 0.625 324.75 1.77887
14 0.675 346.84 1.70411
15 0.725 374.03 1.53935
16 0.775 398.67 1.43526
17 0.825 429.68 1.3243
18 0.875 451.59 1.22954
19 0.925 476.04 1.12003
20 0.975 488.85 1.04248
11000 20
1 0.025 500.02 0.997544
2 0.075 485.51 1.04291
3 0.125 460.78 1.17538
4 0.175 443.12 1.25016
5 0.225 425.44 1.32948
6 0.275 404.7 1.40602
7 0.325 384.58 1.49241
8 0.375 362.42 1.605
9 0.425 344.94 1.68023
10 0.475 310.53 1.86199
11 0.525 289.61 2.04817
12 0.575 309.18 1.91119
13 0.625 323.92 1.78764
14 0.675 340.12 1.71022
15 0.725 372.38 1.54664
16 0.775 402.53 1.42487
17 0.825 425.82 1.36593
18 0.875 456.39 1.21746
19 0.925 474.16 1.14909
20 0.975 483.85 1.07061
12000 20
1 0.025 499.8 0.994909
2 0.075 482.54 1.07207
3 0.125 467.01 1.13936
4 0.175 452.48 1.20563
5 0.225 419.33 1.31739
6 0.275 408.57 1.41738
7 0.325 384.74 1.53218
8 0.375 359.77 1.64898
9 0.425 339.04 1.7564
10 0.475 308.53 1.92345
11 0.525 287.81 2.09824
12 0.575 304.68 1.90702
13 0.625 333.35 1.79157
14 0.675 351.59 1.6893
15 0.725 371.57 1.5772
16 0.775 400.64 1.41488
17 0.825 420.33 1.31099
18 0.875 451.4 1.19304
19 0.925 471.69 1.12948
20 0.975 485.13 1.04746
13000 20
1 0.025 503.64 0.988261
2 0.075 486.85 1.08391
3 0.125 469.73 1.16146
4 0.175 449.92 1.24118
5 0.225 428.54 1.30744
6 0.275 401 1.41827
7 0.325 384.38 1.51763
8 0.375 364.15 1.61539
9 0.425 331.98 1.73066
10 0.475 288.81 1.98365
11 0.525 281.05 2.13748
12 0.575 306.84 1.93487
13 0.625 326.66 1.78932
14 0.675 354.97 1.64836
15 0.725 382.45 1.53741
16 0.775 398.66 1.44439
17 0.825 430.19 1.33042
18 0.875 449.92 1.24153
19 0.925 466.29 1.14799
20 0.975 493.97 1.05127
14000 20
1 0.025 499.93 1.00299
2 0.075 479.91 1.07624
3 0.125 462.66 1.14654
4 0.175 449.59 1.22449
5 0.225 432.47 1.29814
6 0.275 408.89 1.40939
7 0.325 386.97 1.53853
8 0.375 362.35 1.64813
9 0.425 326.71 1.80818
10 0.475 298.56 1.96655
11 0.525 290.36 2.11313
12 0.575 301.66 1.92621
13 0.625 321.81 1.81123
14 0.675 357.27 1.62549
15 0.725 387.22 1.47994
16 0.775 405.63 1.41
17 0.825 424.92 1.32186
18 0.875 444.21 1.23098
19 0.925 472.25 1.15027
20 0.975 486.63 1.04785
15000 20
1 0.025 497.49 1.01549
2 0.075 487.97 1.07637
3 0.125 469.45 1.14977
4 0.175 453.19 1.2139
5 0.225 428.71 1.29414
6 0.275 396.96 1.4388
7 0.325 380.03 1.5423
8 0.375 360.6 1.60763
9 0.425 328.13 1.79466
10 0.475 311.21 1.9536
11 0.525 274.64 2.13181
12 0.575 293.97 1.96884
13 0.625 328.7 1.81525
14 0.675 357.56 1.64437
15 0.725 388.69 1.50419
16 0.775 403.67 1.4075
17 0.825 432.44 1.29696
18 0.875 446.86 1.23334
19 0.925 469.06 1.1332
20 0.975 490.67 1.06647
16000 20
1 0.025 496.54 0.992081
2 0.075 483.37 1.05866
3 0.125 468.02 1.15093
4 0.175 450.02 1.18863
5 0.225 429.07 1.32678
6 0.275 400.75 1.40981
7 0.325 386.33 1.51788
8 0.375 357.57 1.60733
9 0.425 330.81 1.78059
10 0.475 304.98 1.99669
11 0.525 277.98 2.21199
12 0.575 298.05 2.00225
13 0.625 325.8 1.82348
14 0.675 355.79 1.659
15 0.725 381.78 1.54841
16 0.775 410.24 1.40353
17 0.825 431.79 1.29682
18 0.875 451.6 1.2255
19 0.925 467.48 1.13627
20 0.975 492.03 1.04517
17000 20
1 0.025 498.68 0.99871
2 0.075 489.48 1.06155
3 0.125 465.54 1.14933
4 0.175 450.46 1.20878
5 0.225 431.05 1.30516
6 0.275 411.99 1.39266
7 0.325 389.18 1.50508
8 0.375 354.93 1.66282
9 0.425 324.57 1.78592
10 0.475 305.75 1.92511
11 0.525 274.68 2.17876
12 0.575 306.54 1.93387
13 0.625 324.93 1.85355
14 0.675 344.03 1.67816
15 0.725 374.88 1.58249
16 0.775 402.75 1.43992
17 0.825 433.68 1.34283
18 0.875 454.71 1.19427
19 0.925 477.27 1.1262
20 0.975 484.9 1.05365
18000 20
1 0.025 502.14 0.994111
2 0.075 489.46 1.05234
3 0.125 471.8 1.14019
4 0.175 454.04 1.20163
5 0.225 435.14 1.31679
6 0.275 416.94 1.38216
7 0.325 383.19 1.51772
8 0.375 350.99 1.66337
9 0.425 325.97 1.88725
10 0.475 294.08 2.00371
11 0.525 275.54 2.15248
12 0.575 297.02 1.9867
13 0.625 329.65 1.81588
14 0.675 362.09 1.63016
15 0.725 374.31 1.55182
16 0.775 401.51 1.44582
17 0.825 419.39 1.34122
18 0.875 453.42 1.2206
19 0.925 471.25 1.12867
20 0.975 492.07 1.04354
19000 20
1 0.025 502.42 1.00164
2 0.075 490.82 1.03559
3 0.125 468.58 1.15264
4 0.175 454.05 1.1984
5 0.225 430.32 1.3128
6 0.275 408.35 1.42214
7 0.325 396.84 1.48762
8 0.375 354.85 1.67448
9 0.425 322.83 1.87735
10 0.475 292.12 2.05836
11 0.525 274.86 2.18629
12 0.575 299.61 2.03723
13 0.625 329.49 1.74092
14 0.675 361.01 1.67602
15 0.725 374.55 1.53803
16 0.775 402.15 1.43119
17 0.825 425.17 1.31141
18 0.875 447.47 1.22989
19 0.925 475.27 1.12274
20 0.975 489.24 1.04129
20000 20
1 0.025 507.05 0.985636
2 0.075 489.46 1.06482
3 0.125 471.71 1.14289
4 0.175 450.37 1.21487
5 0.225 430.1 1.31104
6 0.275 408.7 1.40935
7 0.325 382.5 1.52176
8 0.375 360.55 1.64968
9 0.425 318.34 1.81665
10 0.475 302.49 1.98709
11 0.525 274.86 2.26875
12 0.575 301.61 1.97991
13 0.625 320.77 1.7889
14 0.675 353.45 1.6694
15 0.725 376.95 1.53918
16 0.775 402.52 1.42965
17 0.825 434.71 1.30078
18 0.875 446.64 1.22872
19 0.925 476.11 1.1357
20 0.975 491.11 1.0545
21000 20
1 0.025 502.02 0.996975
2 0.075 500 1.04008
3 0.125 465.52 1.1527
4 0.175 451.21 1.22241
5 0.225 431.92 1.30438
6 0.275 404.35 1.41696
7 0.325 380.56 1.50702
8 0.375 349.03 1.67654
9 0.425 327.74 1.80477
10 0.475 298.95 1.97771
11 0.525 273.09 2.1449
12 0.575 296.31 2.01143
13 0.625 324.33 1.82373
14 0.675 357.97 1.67534
15 0.725 382.27 1.55158
16 0.775 404.18 1.45029
17 0.825 430.88 1.3346
18 0.875 452.25 1.21963
19 0.925 476.52 1.12056
20 0.975 490.9 1.06242
22000 20
1 0.025 505.75 0.995055
2 0.075 489.26 1.05466
3 0.125 464.65 1.13693
4 0.175 452.39 1.22259
5 0.225 430.5 1.28915
6 0.275 407.1 1.39622
7 0.325 380.42 1.52274
8 0.375 349.8 1.68785
9 0.425 324.54 1.84631
10 0.475 308.14 1.96006
11 0.525 283.84 2.18714
12 0.575 299.17 1.96998
13 0.625 327.48 1.82272
14 0.675 353.31 1.66948
15 0.725 377.83 1.56207
16 0.775 394.04 1.42083
17 0.825 428.86 1.31178
18 0.875 455.26 1.20674
19 0.925 472.77 1.11081
20 0.975 494.89 1.05391
23000 20
1 0.025 497.95 0.994932
2 0.075 494.48 1.05526
3 0.125 477.58 1.12291
4 0.175 450.46 1.2093
5 0.225 426.82 1.31591
6 0.275 404.53 1.4151
7 0.325 384.47 1.53316
8 0.375 363.47 1.62974
9 0.425 322 1.8461
10 0.475 300.61 1.99473
11 0.525 270.97 2.14953
12 0.575 302.06 1.97712
13 0.625 326.65 1.84056
14 0.675 349.81 1.68226
15 0.725 378.88 1.51982
16 0.775 404.54 1.40091
17 0.825 429.59 1.34441
18 0.875 451.78 1.21689
19 0.925 473.03 1.13568
20 0.975 490.32 1.06191
24000 20
1 0.025 505.71 0.984351
2 0.075 496.09 1.0397
3 0.125 471.23 1.13752
4 0.175 453.38 1.22101
5 0.225 429.16 1.33429
6 0.275 406.3 1.44301
7 0.325 380.22 1.55489
8 0.375 362.14 1.64792
9 0.425 323.14 1.81837
10 0.475 291.35 2.02091
11 0.525 274.66 2.15935
12 0.575 292.27 2.027
13 0.625 329.24 1.81661
14 0.675 358.32 1.6251
15 0.725 385.73 1.51897
16 0.775 400.85 1.4235
17 0.825 426.67 1.33476
18 0.875 452.21 1.23316
19 0.925 474.84 1.14261
20 0.975 486.49 1.07142
25000 20
1 0.025 504.2 0.986279
2 0.075 492.68 1.04515
3 0.125 472.59 1.11307
4 0.175 458.93 1.21339
5 0.225 427.02 1.30947
6 0.275 397.21 1.45361
7 0.325 378.68 1.53044
8 0.375 353.18 1.6666
9 0.425 336.06 1.80054
10 0.475 286.89 2.03048
11 0.525 276.75 2.15524
12 0.575 301.59 1.99783
13 0.625 336.16 1.79213
14 0.675 364.99 1.63634
15 0.725 374.23 1.53878
16 0.775 406.37 1.43691
17 0.825 422.42 1.33538
18 0.875 452.17 1.20866
19 0.925 468.2 1.14138
20 0.975 489.68 1.0471
26000 20
1 0.025 504.86 0.983236
2 0.075 490.99 1.03874
3 0.125 472.38 1.14777
4 0.175 449.66 1.23742
5 0.225 429.84 1.31422
6 0.275 405.77 1.42474
7 0.325 373.27 1.54885
8 0.375 352.38 1.68211
9 0.425 328.67 1.79759
10 0.475 299.24 1.98588
11 0.525 276.79 2.13682
12 0.575 306.51 1.94954
13 0.625 332.41 1.79026
14 0.675 344.74 1.71161
15 0.725 383.2 1.52858
16 0.775 397.32 1.44485
17 0.825 429.88 1.33171
18 0.875 451.72 1.21822
19 0.925 473.58 1.13378
20 0.975 496.79 1.03806
27000 20
1 0.025 505.1 0.985354
2 0.075 495.4 1.02625
3 0.125 470.54 1.12757
4 0.175 454.69 1.21337
5 0.225 433.62 1.31718
6 0.275 398.04 1.44012
7 0.325 373.71 1.5668
8 0.375 357.1 1.66225
9 0.425 332.54 1.81062
10 0.475 298.38 1.98877
11 0.525 280.65 2.14363
12 0.575 305.3 1.94306
13 0.625 328.16 1.83339
14 0.675 351.99 1.67429
15 0.725 368.53 1.59129
16 0.775 407.26 1.4253
17 0.825 429.89 1.28775
18 0.875 445.36 1.23303
19 0.925 474.61 1.11874
20 0.975 489.13 1.05433
28000 20
1 0.025 500.8 1.00374
2 0.075 492.02 1.04039
3 0.125 476.36 1.12484
4 0.175 447.94 1.21583
5 0.225 436.48 1.31146
6 0.275 407.24 1.42779
7 0.325 376.75 1.56764
8 0.375 364.69 1.63659
9 0.425 328.19 1.81192
10 0.475 306.23 1.94199
11 0.525 276.65 2.14278
12 0.575 303.07 1.98437
13 0.625 318.25 1.81569
14 0.675 338.44 1.71023
15 0.725 375.6 1.55642
16 0.775 406.82 1.41954
17 0.825 431.49 1.30394
18 0.875 451.83 1.21779
19 0.925 472.29 1.14203
20 0.975 488.86 1.05808
29000 20
1 0.025 500.09 0.991522
2 0.075 490.38 1.04718
3 0.125 472.73 1.12481
4 0.175 448.42 1.21821
5 0.225 433.93 1.28948
6 0.275 401.3 1.42038
7 0.325 378.55 1.54873
8 0.375 357.9 1.63884
9 0.425 332.31 1.81878
10 0.475 304.94 1.95789
11 0.525 287.53 2.09848
12 0.575 310.61 1.92985
13 0.625 323.68 1.87361
14 0.675 346.52 1.70247
15 0.725 377.17 1.54019
16 0.775 400.09 1.3954
17 0.825 423.34 1.3146
18 0.875 449.8 1.21144
19 0.925 472.55 1.12841
20 0.975 488.16 1.0486
30000 20
1 0.025 505.29 0.985703
2 0.075 490.39 1.06887
3 0.125 467.85 1.12916
4 0.175 451.18 1.20132
5 0.225 428.53 1.29249
6 0.275 399.4 1.40401
7 0.325 380.24 1.50509
8 0.375 356.5 1.64879
9 0.425 336.95 1.79226
10 0.475 308.06 1.88944
11 0.525 280.66 2.1085
12 0.575 294.78 2.0016
13 0.625 318.8 1.85148
14 0.675 353.24 1.69795
15 0.725 376.42 1.58066
16 0.775 408.33 1.42233
17 0.825 429.01 1.31129
18 0.875 450.54 1.2446
19 0.925 473.76 1.14926
20 0.975 490.07 1.06965
31000 20
1 0.025 498.95 0.997907
2 0.075 488.46 1.05654
3 0.125 473.44 1.14503
4 0.175 452.04 1.22914
5 0.225 429.51 1.31588
6 0.275 410.71 1.40168
7 0.325 385.91 1.52221
8 0.375 346.49 1.69074
9 0.425 328.92 1.82548
10 0.475 313 1.9238
11 0.525 273.97 2.14963
12 0.575 295.55 2.00793
13 0.625 326.42 1.79987
14 0.675 356.19 1.66716
15 0.725 377.76 1.5605
16 0.775 401.7 1.40467
17 0.825 426.96 1.31237
18 0.875 454.88 1.20654
19 0.925 471.46 1.13508
20 0.975 487.68 1.05299
32000 20
1 0.025 497.3 0.993242
2 0.075 495.55 1.05003
3 0.125 475.01 1.12834
4 0.175 455.88 1.21644
5 0.225 433.79 1.34023
6 0.275 410.65 1.41268
7 0.325 384.81 1.55967
8 0.375 352.55 1.69205
9 0.425 316.53 1.85004
10 0.475 302.33 2.02798
11 0.525 272.85 2.15326
12 0.575 300.8 1.94569
13 0.625 325.9 1.78139
14 0.675 353.04 1.64256
15 0.725 377.61 1.5734
16 0.775 402.07 1.42381
17 0.825 431.29 1.29518
18 0.875 449.44 1.20763
19 0.925 475.18 1.14206
20 0.975 487.42 1.07447
33000 20
1 0.025 498.7 0.99306
2 0.075 484.1 1.05495
3 0.125 477.67 1.10819
4 0.175 456.03 1.19111
5 0.225 430.71 1.30116
6 0.275 401.3 1.40019
7 0.325 379.84 1.53695
8 0.375 348.43 1.66976
9 0.425 319.72 1.78537
10 0.475 304.12 1.98665
11 0.525 282.2 2.15122
12 0.575 300.19 2.00112
13 0.625 326 1.83475
14 0.675 359.6 1.71865
15 0.725 373.35 1.58302
16 0.775 403.99 1.43418
17 0.825 438.48 1.28281
18 0.875 452.16 1.23982
19 0.925 474.44 1.14438
20 0.975 488.97 1.05512
34000 20
1 0.025 498.84 0.999218
2 0.075 490.37 1.05551
3 0.125 474.57 1.10448
4 0.175 458.82 1.19533
5 0.225 433.81 1.2994
6 0.275 399.29 1.45103
7 0.325 372.36 1.57931
8 0.375 357.53 1.66622
9 0.425 330.9 1.82
10 0.475 300.52 1.9526
11 0.525 283.48 2.16858
12 0.575 298.31 2.00109
13 0.625 324.4 1.86763
14 0.675 356.56 1.66589
15 0.725 378.33 1.54503
16 0.775 402.14 1.42876
17 0.825 427.19 1.29336
18 0.875 454.05 1.21058
19 0.925 471.27 1.13019
20 0.975 487.26 1.03595
35000 20
1 0.025 503.09 0.981854
2 0.075 491.52 1.04171
3 0.125 468.83 1.14213
4 0.175 449.28 1.22792
5 0.225 426.61 1.33015
6 0.275 397.29 1.45446
7 0.325 380.22 1.50557
8 0.375 358.44 1.65204
9 0.425 322.17 1.81553
10 0.475 300.01 1.94598
11 0.525 277.14 2.23624
12 0.575 300.5 1.96859
13 0.625 321.66 1.83017
14 0.675 356.45 1.6751
15 0.725 379.61 1.56163
16 0.775 408.27 1.44994
17 0.825 433.01 1.30949
18 0.875 449.72 1.20516
19 0.925 479.63 1.12035
20 0.975 496.55 1.03065
36000 20
1 0.025 508.98 0.973654
2 0.075 491.27 1.06484
3 0.125 470.48 1.15269
4 0.175 441.17 1.27333
5 0.225 424.33 1.34342
6 0.275 398.87 1.43191
7 0.325 385.85 1.52299
8 0.375 355.79 1.65819
9 0.425 333.05 1.80628
10 0.475 299.52 1.97245
11 0.525 281.27 2.16233
12 0.575 296.49 2.00554
13 0.625 319.69 1.8411
14 0.675 353.62 1.67747
15 0.725 376.37 1.56099
16 0.775 406.02 1.41604
17 0.825 431.6 1.30323
18 0.875 456.19 1.19013
19 0.925 471.45 1.10501
20 0.975 497.99 1.02785
37000 20
1 0.025 506.28 0.967865
2 0.075 487.66 1.06251
3 0.125 469.65 1.17643
4 0.175 440.95 1.27608
5 0.225 414.43 1.38263
6 0.275 400.32 1.45539
7 0.325 390.41 1.51394
8 0.375 354.58 1.67399
9 0.425 324.34 1.82799
10 0.475 299.66 1.90733
11 0.525 290.36 2.11314
12 0.575 291.1 2.01129
13 0.625 326.89 1.77625
14 0.675 358.51 1.64469
15 0.725 369.84 1.56721
16 0.775 408.25 1.42178
17 0.825 430.89 1.30807
18 0.875 452.54 1.20669
19 0.925 483.2 1.09077
20 0.975 500.14 1.02256
38000 20
1 0.025 509.23 0.97086
2 0.075 490.56 1.0399
3 0.125 458.55 1.16873
4 0.175 438.57 1.27037
5 0.225 418.64 1.38351
6 0.275 396.52 1.44719
7 0.325 379.45 1.52783
8 0.375 356.99 1.65986
9 0.425 328.84 1.76326
10 0.475 305.8 1.9175
11 0.525 284.48 2.13982
12 0.575 304.21 2.00019
13 0.625 324.83 1.8291
14 0.675 348.04 1.71444
15 0.725 384.55 1.54598
16 0.775 406.8 1.41278
17 0.825 437.24 1.29628
18 0.875 459.87 1.18139
19 0.925 472.92 1.08656
20 0.975 493.91 1.04277
39000 20
1 0.025 505.83 1.00563
2 0.075 487.5 1.06419
3 0.125 462.51 1.16717
4 0.175 443.87 1.29406
5 0.225 421.08 1.35249
6 0.275 401.24 1.43267
7 0.325 376.19 1.5924
8 0.375 345.31 1.66879
9 0.425 325.44 1.74705
10 0.475 301.64 1.91892
11 0.525 284.49 2.11906
12 0.575 297.3 1.99897
13 0.625 319.27 1.79583
14 0.675 357.16 1.63078
15 0.725 382.77 1.54495
16 0.775 407.59 1.40974
17 0.825 436.57 1.31302
18 0.875 463.27 1.19801
19 0.925 481.13 1.10427
20 0.975 499.84 1.02472
40000 20
1 0.025 494.98 0.999162
2 0.075 484.9 1.05726
3 0.125 474.6 1.12553
4 0.175 447.61 1.25742
5 0.225 421.14 1.32375
6 0.275 395.9 1.42853
7 0.325 372.57 1.59773
8 0.375 357.77 1.67008
9 0.425 328.92 1.81981
10 0.475 299.98 2.06643
11 0.525 280.3 2.1764
12 0.575 295.9 2.00865
13 0.625 324.86 1.83372
14 0.675 367.54 1.58994
15 0.725 390.83 1.48393
16 0.775 407.2 1.4381
17 0.825 426.09 1.28159
18 0.875 457.38 1.19313
19 0.925 476.84 1.08455
20 0.975 494.69 1.01132
41000 20
1 0.025 504.28 0.993682
2 0.075 485.15 1.07807
3 0.125 469.32 1.15207
4 0.175 454.45 1.216
5 0.225 424.94 1.37143
6 0.275 397.59 1.47379
7 0.325 377.72 1.56347
8 0.375 342.22 1.64781
9 0.425 324.1 1.80277
10 0.475 293.87 2.02367
11 0.525 280.93 2.13449
12 0.575 289.81 2.00446
13 0.625 321.62 1.8231
14 0.675 360.42 1.67296
15 0.725 391.51 1.5234
16 0.775 412.98 1.40015
17 0.825 439.35 1.29886
18 0.875 459.21 1.21081
19 0.925 474.56 1.1222
20 0.975 495.97 1.04918