196 lines
6.8 KiB
Plaintext
196 lines
6.8 KiB
Plaintext
LAMMPS (10 Sep 2013)
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# Sample LAMMPS input script for thermal conductivity of Ar
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# use Muller-Plathe method via fix heat
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# settings
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variable x equal 10
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variable y equal 10
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variable z equal 20
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variable rho equal 0.6
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variable t equal 1.35
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variable rc equal 2.5
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#variable rho equal 0.85
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#variable t equal 0.7
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#variable rc equal 3.0
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# setup problem
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units lj
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atom_style atomic
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lattice fcc ${rho}
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lattice fcc 0.5999999999999999778
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Lattice spacing in x,y,z = 1.88207 1.88207 1.88207
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region box block 0 $x 0 $y 0 $z
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region box block 0 10 0 $y 0 $z
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region box block 0 10 0 10 0 $z
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region box block 0 10 0 10 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414)
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2 by 1 by 4 MPI processor grid
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create_atoms 1 box
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Created 8000 atoms
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mass 1 1.0
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velocity all create $t 87287
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velocity all create 1.3500000000000000888 87287
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pair_style lj/cut ${rc}
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0
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neighbor 0.3 bin
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neigh_modify delay 0 every 1
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# heat layers
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region hot block INF INF INF INF 0 1
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region cold block INF INF INF INF 10 11
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compute Thot all temp/region hot
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compute Tcold all temp/region cold
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# 1st equilibration run
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fix 1 all nvt temp $t $t 0.5
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fix 1 all nvt temp 1.3500000000000000888 $t 0.5
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fix 1 all nvt temp 1.3500000000000000888 1.3500000000000000888 0.5
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thermo 100
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run 1000
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Memory usage per processor = 2.15017 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.35 -4.1241917 0 -2.0994448 -3.1961612
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100 1.1819832 -3.7640881 0 -1.991335 0.53985757
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200 1.2578365 -3.7395333 0 -1.8530144 0.69591862
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300 1.3282971 -3.7215427 0 -1.7293461 0.79036065
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400 1.3714367 -3.7043826 0 -1.6474847 0.85873226
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500 1.3590952 -3.6707735 0 -1.6323855 0.99602024
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600 1.3575117 -3.7118244 0 -1.6758114 0.81454305
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700 1.3284444 -3.7075488 0 -1.7151313 0.81136596
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800 1.3419994 -3.7155648 0 -1.7028172 0.82925677
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900 1.3562214 -3.6965608 0 -1.662483 0.88908144
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1000 1.3732016 -3.7100024 0 -1.6504575 0.83982823
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Loop time of 0.949627 on 8 procs for 1000 steps with 8000 atoms
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Pair time (%) = 0.541163 (56.9869)
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Neigh time (%) = 0.235518 (24.8011)
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Comm time (%) = 0.116666 (12.2854)
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Outpt time (%) = 0.000346035 (0.036439)
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Other time (%) = 0.0559345 (5.89015)
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Nlocal: 1000 ave 1020 max 982 min
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Histogram: 1 0 2 1 0 1 1 1 0 1
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Nghost: 2299.5 ave 2331 max 2268 min
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Histogram: 1 1 1 1 0 0 0 3 0 1
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Neighs: 27122 ave 28382 max 26337 min
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Histogram: 2 0 2 1 1 0 0 1 0 1
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Total # of neighbors = 216976
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Ave neighs/atom = 27.122
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Neighbor list builds = 162
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Dangerous builds = 0
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velocity all scale $t
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velocity all scale 1.3500000000000000888
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unfix 1
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# 2nd equilibration run
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fix 1 all nve
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fix hot all heat 1 100.0 region hot
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fix cold all heat 1 -100.0 region cold
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thermo_style custom step temp c_Thot c_Tcold
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thermo 1000
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run 10000
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Memory usage per processor = 2.15017 Mbytes
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Step Temp Thot Tcold
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1000 1.35 1.4312938 1.2955632
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2000 1.3383526 1.4886167 1.1845746
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3000 1.3512872 1.5330189 1.2431131
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4000 1.3491306 1.5459695 1.299492
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5000 1.3611321 1.5755273 1.2212673
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6000 1.369584 1.6987374 1.1421637
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7000 1.3769492 1.7653566 1.1554964
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8000 1.3680264 1.6426586 1.1020001
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9000 1.3642597 1.7579672 1.0253294
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10000 1.3677656 1.698858 1.0444677
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11000 1.3708468 1.7470719 1.1183408
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Loop time of 11.1763 on 8 procs for 10000 steps with 8000 atoms
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Pair time (%) = 5.4498 (48.7623)
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Neigh time (%) = 2.4618 (22.027)
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Comm time (%) = 1.84575 (16.5149)
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Outpt time (%) = 0.000465661 (0.00416652)
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Other time (%) = 1.41845 (12.6917)
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Nlocal: 1000 ave 1118 max 871 min
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Histogram: 1 2 0 1 0 0 0 1 1 2
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Nghost: 2294.25 ave 2525 max 2085 min
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Histogram: 3 1 0 0 0 0 0 0 2 2
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Neighs: 27446.5 ave 33253 max 20930 min
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Histogram: 1 2 1 0 0 0 0 0 2 2
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Total # of neighbors = 219572
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Ave neighs/atom = 27.4465
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Neighbor list builds = 1683
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Dangerous builds = 0
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# thermal conductivity calculation
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compute ke all ke/atom
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variable temp atom c_ke/1.5
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fix 2 all ave/spatial 10 100 1000 z lower 0.05 v_temp file tmp.heat.profile units reduced
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variable tdiff equal f_2[11][3]-f_2[1][3]
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fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000
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thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave
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run 20000
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Memory usage per processor = 2.15109 Mbytes
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Step Temp Thot Tcold tdiff ave
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11000 1.3708468 1.7662195 1.1183408 0 0
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12000 1.3722799 1.7811544 1.1393699 -0.71744565 0
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13000 1.3777974 1.8307271 1.0776677 -0.71069865 -0.71069865
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14000 1.3817673 1.7198196 1.078178 -0.74200864 -0.72635365
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15000 1.3849706 1.8792544 1.0381687 -0.747805 -0.7335041
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16000 1.3823079 1.8783335 1.0890383 -0.77082774 -0.74283501
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17000 1.3791187 1.8245087 1.0557001 -0.74548067 -0.74336414
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18000 1.3955968 1.8048436 1.0474721 -0.76527944 -0.74701669
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19000 1.3817125 1.8576994 1.0761735 -0.78636785 -0.75263828
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20000 1.3805485 1.9065688 1.0803109 -0.77920679 -0.75595935
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21000 1.3970612 1.8589171 1.0670841 -0.8216476 -0.76325804
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22000 1.3859794 1.7546388 1.0939013 -0.84576687 -0.77150892
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23000 1.4050968 1.9619801 1.1196115 -0.78305414 -0.77255849
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24000 1.3825415 1.8510125 1.0372205 -0.81397516 -0.77600988
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25000 1.3801926 1.8709932 1.0294042 -0.77974743 -0.77629738
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26000 1.3849019 1.8814658 1.063162 -0.74552957 -0.77409968
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27000 1.3767533 1.9604879 1.0333709 -0.81435399 -0.7767833
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28000 1.3799935 1.957718 1.084241 -0.80689552 -0.77866532
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29000 1.3773579 1.8567955 1.0675762 -0.81444274 -0.78076987
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30000 1.382101 1.9337034 1.0679145 -0.79821576 -0.78173909
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31000 1.3779178 1.8832819 1.0837774 -0.80611097 -0.78302182
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Loop time of 24.0082 on 8 procs for 20000 steps with 8000 atoms
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Pair time (%) = 10.9795 (45.7322)
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Neigh time (%) = 5.06218 (21.0852)
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Comm time (%) = 5.02267 (20.9207)
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Outpt time (%) = 0.00179473 (0.00747548)
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Other time (%) = 2.94205 (12.2544)
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Nlocal: 1000 ave 1119 max 853 min
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Histogram: 1 1 2 0 0 0 0 0 1 3
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Nghost: 2304.25 ave 2554 max 2033 min
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Histogram: 2 1 1 0 0 0 0 0 2 2
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Neighs: 27503.1 ave 33833 max 20256 min
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Histogram: 1 3 0 0 0 0 0 0 0 4
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Total # of neighbors = 220025
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Ave neighs/atom = 27.5031
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Neighbor list builds = 3443
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Dangerous builds = 0
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