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lammps/examples/KAPPA/log.heat.12Sep13
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log.heat.12Sep13
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LAMMPS (10 Sep 2013)
# Sample LAMMPS input script for thermal conductivity of Ar
# use Muller-Plathe method via fix heat
# 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 0.5999999999999999778
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 1.3500000000000000888 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 1.3500000000000000888 $t 0.5
fix 1 all nvt temp 1.3500000000000000888 1.3500000000000000888 0.5
thermo 100
run 1000
Memory usage per processor = 2.15017 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 1.3419994 -3.7155648 0 -1.7028172 0.82925677
900 1.3562214 -3.6965608 0 -1.662483 0.88908144
1000 1.3732016 -3.7100024 0 -1.6504575 0.83982823
Loop time of 0.949627 on 8 procs for 1000 steps with 8000 atoms
Pair time (%) = 0.541163 (56.9869)
Neigh time (%) = 0.235518 (24.8011)
Comm time (%) = 0.116666 (12.2854)
Outpt time (%) = 0.000346035 (0.036439)
Other time (%) = 0.0559345 (5.89015)
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 1.3500000000000000888
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 = 2.15017 Mbytes
Step Temp Thot Tcold
1000 1.35 1.4312938 1.2955632
2000 1.3383526 1.4886167 1.1845746
3000 1.3512872 1.5330189 1.2431131
4000 1.3491306 1.5459695 1.299492
5000 1.3611321 1.5755273 1.2212673
6000 1.369584 1.6987374 1.1421637
7000 1.3769492 1.7653566 1.1554964
8000 1.3680264 1.6426586 1.1020001
9000 1.3642597 1.7579672 1.0253294
10000 1.3677656 1.698858 1.0444677
11000 1.3708468 1.7470719 1.1183408
Loop time of 11.1763 on 8 procs for 10000 steps with 8000 atoms
Pair time (%) = 5.4498 (48.7623)
Neigh time (%) = 2.4618 (22.027)
Comm time (%) = 1.84575 (16.5149)
Outpt time (%) = 0.000465661 (0.00416652)
Other time (%) = 1.41845 (12.6917)
Nlocal: 1000 ave 1118 max 871 min
Histogram: 1 2 0 1 0 0 0 1 1 2
Nghost: 2294.25 ave 2525 max 2085 min
Histogram: 3 1 0 0 0 0 0 0 2 2
Neighs: 27446.5 ave 33253 max 20930 min
Histogram: 1 2 1 0 0 0 0 0 2 2
Total # of neighbors = 219572
Ave neighs/atom = 27.4465
Neighbor list builds = 1683
Dangerous builds = 0
# thermal conductivity calculation
compute ke all ke/atom
variable temp atom c_ke/1.5
fix 2 all ave/spatial 10 100 1000 z lower 0.05 v_temp file tmp.heat.profile units reduced
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 = 2.15109 Mbytes
Step Temp Thot Tcold tdiff ave
11000 1.3708468 1.7662195 1.1183408 0 0
12000 1.3722799 1.7811544 1.1393699 -0.71744565 0
13000 1.3777974 1.8307271 1.0776677 -0.71069865 -0.71069865
14000 1.3817673 1.7198196 1.078178 -0.74200864 -0.72635365
15000 1.3849706 1.8792544 1.0381687 -0.747805 -0.7335041
16000 1.3823079 1.8783335 1.0890383 -0.77082774 -0.74283501
17000 1.3791187 1.8245087 1.0557001 -0.74548067 -0.74336414
18000 1.3955968 1.8048436 1.0474721 -0.76527944 -0.74701669
19000 1.3817125 1.8576994 1.0761735 -0.78636785 -0.75263828
20000 1.3805485 1.9065688 1.0803109 -0.77920679 -0.75595935
21000 1.3970612 1.8589171 1.0670841 -0.8216476 -0.76325804
22000 1.3859794 1.7546388 1.0939013 -0.84576687 -0.77150892
23000 1.4050968 1.9619801 1.1196115 -0.78305414 -0.77255849
24000 1.3825415 1.8510125 1.0372205 -0.81397516 -0.77600988
25000 1.3801926 1.8709932 1.0294042 -0.77974743 -0.77629738
26000 1.3849019 1.8814658 1.063162 -0.74552957 -0.77409968
27000 1.3767533 1.9604879 1.0333709 -0.81435399 -0.7767833
28000 1.3799935 1.957718 1.084241 -0.80689552 -0.77866532
29000 1.3773579 1.8567955 1.0675762 -0.81444274 -0.78076987
30000 1.382101 1.9337034 1.0679145 -0.79821576 -0.78173909
31000 1.3779178 1.8832819 1.0837774 -0.80611097 -0.78302182
Loop time of 24.0082 on 8 procs for 20000 steps with 8000 atoms
Pair time (%) = 10.9795 (45.7322)
Neigh time (%) = 5.06218 (21.0852)
Comm time (%) = 5.02267 (20.9207)
Outpt time (%) = 0.00179473 (0.00747548)
Other time (%) = 2.94205 (12.2544)
Nlocal: 1000 ave 1119 max 853 min
Histogram: 1 1 2 0 0 0 0 0 1 3
Nghost: 2304.25 ave 2554 max 2033 min
Histogram: 2 1 1 0 0 0 0 0 2 2
Neighs: 27503.1 ave 33833 max 20256 min
Histogram: 1 3 0 0 0 0 0 0 0 4
Total # of neighbors = 220025
Ave neighs/atom = 27.5031
Neighbor list builds = 3443
Dangerous builds = 0
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