forked from lijiext/lammps
308 lines
17 KiB
Groff
308 lines
17 KiB
Groff
LAMMPS (5 Oct 2007)
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# Simple rigid body system
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units lj
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atom_style atomic
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pair_style lj/cut 2.5
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read_data data.rigid
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orthogonal box = (-12 -12 -12) to (12 12 12)
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1 by 2 by 2 processor grid
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81 atoms
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velocity all create 100.0 4928459
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# unconnected bodies
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#group clump1 id <> 1 9
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#group clump2 id <> 10 18
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#group clump3 id <> 19 27
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#group clump4 id <> 28 36
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#group clump5 id <> 37 45
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#group clump6 id <> 46 54
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#group clump7 id <> 55 63
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#group clump8 id <> 64 72
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#group clump9 id <> 73 81
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#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
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# 1 chain of connected bodies
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#group clump1 id <> 1 9
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#group clump2 id <> 9 18
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#group clump3 id <> 18 27
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#group clump4 id <> 27 36
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#group clump5 id <> 36 45
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#group clump6 id <> 45 54
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#group clump7 id <> 54 63
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#group clump8 id <> 63 72
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#group clump9 id <> 72 81
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#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
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# 2 chains of connected bodies
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group clump1 id <> 1 9
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9 atoms in group clump1
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group clump2 id <> 9 18
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10 atoms in group clump2
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group clump3 id <> 18 27
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10 atoms in group clump3
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group clump4 id <> 27 36
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10 atoms in group clump4
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group clump5 id <> 37 45
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9 atoms in group clump5
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group clump6 id <> 45 54
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10 atoms in group clump6
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group clump7 id <> 54 63
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10 atoms in group clump7
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group clump8 id <> 63 72
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10 atoms in group clump8
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group clump9 id <> 72 81
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10 atoms in group clump9
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fix 1 all poems group clump1 clump2 clump3 clump4
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1 clusters, 4 bodies, 3 joints, 36 atoms
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fix 2 all poems group clump5 clump6 clump7 clump8 clump9
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1 clusters, 5 bodies, 4 joints, 45 atoms
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neigh_modify exclude group clump1 clump1
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neigh_modify exclude group clump2 clump2
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neigh_modify exclude group clump3 clump3
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neigh_modify exclude group clump4 clump4
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neigh_modify exclude group clump5 clump5
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neigh_modify exclude group clump6 clump6
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neigh_modify exclude group clump7 clump7
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neigh_modify exclude group clump8 clump8
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neigh_modify exclude group clump9 clump9
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thermo 100
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dump 1 all atom 50 dump.rigid
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timestep 0.0001
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thermo 50
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run 10000
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Memory usage per processor = 1.66757 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 196.00047 3632.2347 0 3668.5311 -2.7403788
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50 12167.633 1505.5478 0 3758.8133 35.125973
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100 17556.978 512.66277 0 3763.9549 11.137534
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150 19579.586 138.04942 0 3763.8987 -29.953971
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200 19757.51 105.30542 0 3764.1036 -0.030645317
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250 18218.374 390.10747 0 3763.8804 13.711001
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300 19383.039 174.40688 0 3763.8586 5.7240693
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350 20125.986 36.972611 0 3764.0071 1.9559205
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400 18888.816 266.10975 0 3764.0386 9.6362168
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450 19307.656 188.2511 0 3763.743 1.9326206
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500 16331.197 738.56392 0 3762.8597 9.1715579
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550 19318.722 186.16172 0 3763.7027 3.0115336
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600 19455.268 161.20621 0 3764.0336 0.55208034
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650 18487.011 340.03216 0 3763.5528 -8.0359122
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700 17321.201 556.32471 0 3763.9545 -13.631751
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750 18979.187 249.04389 0 3763.7082 -2.6072455
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800 19342.456 181.85552 0 3763.7918 8.1918726
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850 19070.641 232.19342 0 3763.7936 7.3148472
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900 19478.873 156.65987 0 3763.8586 2.4284987
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950 19912.415 76.437437 0 3763.9216 -1.4667227
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1000 16003.749 802.39753 0 3766.0548 46.642188
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1050 19859.583 86.64176 0 3764.3424 -2.1961943
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1100 19229.575 203.61488 0 3764.6473 -10.632365
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1150 18821.6 279.15861 0 3764.64 -0.89495035
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1200 19392.695 173.59744 0 3764.8373 1.8508753
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1250 16459.624 717.32104 0 3765.3995 33.478127
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1300 19343.863 182.59043 0 3764.7874 0.75890736
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1350 20019.643 57.503573 0 3764.8448 0.31444671
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1400 18549.582 329.31436 0 3764.4221 10.738303
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1450 15163.926 957.47584 0 3765.6103 -17.923459
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1500 19223.688 204.15173 0 3764.0939 -1.6134533
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1550 18147.996 404.12676 0 3764.8668 8.4194777
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1600 18615.043 317.42467 0 3764.6548 -2.3288946
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1650 20120.654 38.887921 0 3764.935 -8.762026
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1700 19450.907 162.98278 0 3765.0025 2.3254718
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1750 19374.632 177.37959 0 3765.2744 8.9328776
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1800 19424.403 167.93969 0 3765.0514 0.081232329
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1850 17936.282 442.8362 0 3764.3699 6.6009729
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1900 19982.596 64.40613 0 3764.8868 -2.9529967
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1950 16215.904 761.90316 0 3764.8484 13.994458
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2000 18584.405 322.1235 0 3763.68 7.165446
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2050 20107.966 41.025691 0 3764.723 -0.3109207
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2100 20002.34 60.591745 0 3764.7288 -6.7919639
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2150 16949.68 626.61132 0 3765.441 3.5092215
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2200 20010.952 58.808395 0 3764.5403 -10.862215
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2250 18982.727 247.0094 0 3762.3292 -0.53801024
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2300 18401.329 354.87401 0 3762.5275 1.0919825
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2350 19390.509 172.94434 0 3763.7793 -3.3525766
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2400 16081.279 786.29986 0 3764.3144 -16.198999
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2450 18870.586 268.71771 0 3763.2706 11.19479
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2500 19687.968 117.64184 0 3763.5619 4.3854981
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2550 18871.552 268.652 0 3763.3839 -5.6598123
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2600 17018.095 611.94054 0 3763.4396 6.3151274
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2650 18759.886 289.83493 0 3763.8878 2.4039285
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2700 19740.164 107.62639 0 3763.2122 -0.31805782
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2750 19516.266 149.31294 0 3763.4362 -1.6224242
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2800 18358.662 362.49198 0 3762.2443 21.770839
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2850 18467.52 343.09706 0 3763.0082 4.342304
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2900 20135.574 34.417701 0 3763.2277 0.8588441
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2950 15515.162 889.21195 0 3762.3902 14.080583
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3000 17723.38 481.44112 0 3763.5486 14.722181
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3050 18381.135 359.45826 0 3763.3721 9.9835574
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3100 18332.511 367.78445 0 3762.694 -7.3886742
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3150 18614.425 316.1034 0 3763.2192 -7.74568
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3200 19729.936 109.5559 0 3763.2478 -7.7288763
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3250 19571.827 138.77853 0 3763.1909 5.3260642
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3300 19186.831 210.15319 0 3763.2701 7.0964241
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3350 19051.087 235.32511 0 3763.3042 7.0039984
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3400 17984.107 432.92585 0 3763.316 19.525709
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3450 19816.121 93.469153 0 3763.1212 0.93406105
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3500 16116.964 778.79932 0 3763.4223 -16.392874
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3550 18360.791 362.73696 0 3762.8834 -1.6393592
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3600 17932.917 442.36364 0 3763.2742 -4.5282005
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3650 19361.767 177.4835 0 3762.996 2.9535353
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3700 16171.192 768.93741 0 3763.6026 13.746643
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3750 20139.436 33.882035 0 3763.4072 -3.2396345
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3800 18828.356 276.44957 0 3763.1821 2.0167175
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3850 19014.023 242.34928 0 3763.4646 2.3037896
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3900 19034.919 238.55055 0 3763.5356 4.6417259
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3950 19853.566 86.934921 0 3763.5211 4.020036
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4000 17410.693 538.34577 0 3762.5482 17.937275
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4050 18207.896 391.06826 0 3762.9008 -13.757726
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4100 18748.708 290.98835 0 3762.9713 6.8943352
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4150 19092.604 227.91853 0 3763.5859 -12.012562
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4200 19018.091 241.36001 0 3763.2286 -9.5160387
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4250 18553.516 326.97602 0 3762.8124 5.1024293
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4300 19542.465 144.55553 0 3763.5304 -0.97016723
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4350 19572.434 138.77149 0 3763.2962 9.1238295
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4400 18083.797 413.92688 0 3762.7782 17.661884
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4450 17781.707 470.15252 0 3763.0613 -1.3908584
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4500 19262.581 196.41226 0 3763.5569 5.074293
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4550 18806.096 280.69738 0 3763.3077 5.9144884
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4600 19517.266 149.26286 0 3763.5713 -4.2465886
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4650 19293.839 190.60331 0 3763.5364 3.9562273
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4700 20020.726 55.972466 0 3763.5143 -2.3803598
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4750 16849.887 643.26477 0 3763.6142 -2.8239991
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4800 19467.28 158.31839 0 3763.3703 1.9307755
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4850 16085.83 784.93021 0 3763.7876 16.475843
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4900 18548.452 328.61463 0 3763.5132 3.695187
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4950 19562.121 140.7768 0 3763.3918 1.6766545
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5000 19780.594 100.31445 0 3763.3874 -0.92620318
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5050 19194.995 208.38129 0 3763.0101 0.26783276
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5100 19733.961 109.06337 0 3763.5006 0.27826035
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5150 18843.5 273.87259 0 3763.4096 -3.5972982
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5200 18267.619 380.45635 0 3763.3487 -5.2213257
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5250 19901.908 77.638143 0 3763.1766 1.3122552
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5300 20082.057 44.306706 0 3763.2061 -2.4604467
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5350 20193.276 23.761629 0 3763.2572 -8.4318408
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5400 18586.333 321.21055 0 3763.1241 5.4145024
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5450 19648.659 124.63315 0 3763.2737 6.4549249
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5500 18019.685 426.28948 0 3763.2682 12.7881
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5550 19413.24 168.33551 0 3763.3799 7.3958351
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5600 19829.59 91.368789 0 3763.5152 0.83457152
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5650 19599.629 133.95295 0 3763.5139 -9.1316761
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5700 18892.535 264.75128 0 3763.369 -8.4630056
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5750 17332.055 553.8539 0 3763.4937 5.5764294
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5800 18937.996 256.27604 0 3763.3124 -1.7680836
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5850 18935.096 256.66743 0 3763.1666 2.7990463
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5900 19246.314 198.58541 0 3762.7177 -10.18878
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5950 19064.902 232.27842 0 3762.8159 5.896414
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6000 18910.575 261.01328 0 3762.9717 11.211577
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6050 18241.651 385.42117 0 3763.5047 6.2473395
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6100 18371.637 361.13935 0 3763.2943 -8.1327668
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6150 19597.492 134.3395 0 3763.5046 -2.844692
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6200 18966.681 251.14795 0 3763.4964 4.0508771
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6250 19725.66 110.57417 0 3763.4742 2.8923514
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6300 19777.698 100.81204 0 3763.3488 1.6114823
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6350 19512.324 149.87637 0 3763.2697 4.204974
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6400 19608.358 132.09749 0 3763.2749 -1.7418241
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6450 17294.29 560.94783 0 3763.594 6.4084803
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6500 19897.266 78.81475 0 3763.4937 2.7043995
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6550 17650.208 494.91299 0 3763.47 9.0439806
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6600 19516.97 148.97877 0 3763.2325 0.47517513
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6650 19161.653 214.9208 0 3763.3751 4.8336255
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6700 18546.409 328.71595 0 3763.2361 -1.1258231
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6750 19722.205 111.08053 0 3763.3407 -2.6690388
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6800 18160.917 400.39781 0 3763.5306 -2.1321021
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6850 18985.132 247.45871 0 3763.2239 -3.0257594
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6900 18197.845 393.27161 0 3763.2429 -6.2849136
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6950 19292.948 190.70428 0 3763.4724 -0.2746822
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7000 18162.705 400.08758 0 3763.5514 8.1392322
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7050 19144.658 217.17351 0 3762.4805 6.3830626
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7100 19859.481 86.004196 0 3763.6858 4.4029967
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7150 19951.114 68.976177 0 3763.6269 -2.4961326
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7200 18690.673 302.37196 0 3763.6077 -4.5634051
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7250 20072.267 46.64976 0 3763.7362 -2.9234817
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7300 19802.31 96.566103 0 3763.6606 -9.673373
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7350 18934.789 257.39289 0 3763.8353 10.242735
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7400 18132.763 406.2528 0 3764.1719 21.985476
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7450 18809.496 279.90667 0 3763.1467 6.5415215
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7500 18603.778 318.26876 0 3763.4129 2.2139465
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7550 18825.588 277.13979 0 3763.3597 -8.5836021
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7600 19863.494 85.234785 0 3763.6596 -4.9490306
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7650 19733.526 109.19856 0 3763.5553 -2.8842968
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7700 18842.988 274.07168 0 3763.514 6.5090605
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7750 17967.229 435.79419 0 3763.0589 1.5454881
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7800 19986.174 62.478642 0 3763.622 -4.3975451
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7850 19183.467 210.70932 0 3763.2032 7.2232158
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7900 19165.788 214.39645 0 3763.6164 -1.9936671
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7950 17850.792 456.65446 0 3762.3568 4.9920751
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8000 17416.367 538.20465 0 3763.4578 8.3712154
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8050 17539.364 515.49314 0 3763.5234 5.7983722
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8100 19599.458 134.08169 0 3763.611 0.050190112
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8150 18451.124 346.51477 0 3763.3896 -0.31971187
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8200 19520.289 148.79661 0 3763.665 -0.37655235
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8250 18009.726 428.65646 0 3763.791 12.334752
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8300 19254.468 198.35776 0 3763.9999 3.2780544
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8350 18543.206 330.18375 0 3764.1108 -0.14397952
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8400 19089.565 229.03143 0 3764.136 2.2146135
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8450 19826.77 92.517057 0 3764.1412 -1.5295739
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8500 19290.72 191.90153 0 3764.257 1.2067524
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8550 19990.535 62.347576 0 3764.2985 -5.2756748
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8600 18996.842 246.29087 0 3764.2245 -4.2702662
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8650 19568.365 140.45016 0 3764.2214 -1.4459497
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8700 17391.521 543.55339 0 3764.2054 7.3055993
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8750 17441.338 534.55054 0 3764.4279 12.058068
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8800 17407.234 539.71642 0 3763.2783 11.370921
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8850 18475.444 342.68821 0 3764.0668 7.3418663
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8900 19342.369 182.1774 0 3764.0975 -1.9970867
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8950 19702.979 115.34039 0 3764.0403 -6.6636478
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9000 18338.553 367.40177 0 3763.43 8.660833
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9050 19679.575 119.49987 0 3763.8655 6.3155352
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9100 19713.615 113.2394 0 3763.9089 -5.0522536
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9150 19607.616 132.85782 0 3763.8978 -12.125813
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9200 18353.903 365.0693 0 3763.9402 5.1311422
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9250 19350.537 180.214 0 3763.6467 5.2774343
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9300 19829.13 91.74226 0 3763.8033 -8.7056377
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9350 19654.14 124.18492 0 3763.8404 2.0534892
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9400 19563.326 140.83247 0 3763.6707 -1.7296208
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9450 19015.606 242.32448 0 3763.733 5.2722326
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9500 15616.381 871.90619 0 3763.8286 1.4607769
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9550 19642.243 126.36686 0 3763.8192 1.0069869
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9600 19243.455 200.00678 0 3763.6096 -6.9217991
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9650 18799.751 282.4098 0 3763.8452 6.3838404
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9700 18467.275 344.23145 0 3764.0971 15.574307
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9750 20096.449 42.195403 0 3763.76 -3.1646504
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9800 18150.948 403.04589 0 3764.3326 7.115992
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9850 17178.232 582.7442 0 3763.8982 0.12709213
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9900 18993.157 246.62084 0 3763.8722 -0.99468489
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9950 17654.373 494.73751 0 3764.0658 -7.2917465
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10000 17814.181 464.92441 0 3763.8468 6.3263397
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Loop time of 12.2379 on 4 procs for 10000 steps with 81 atoms
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Pair time (%) = 0.0627404 (0.512674)
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Neigh time (%) = 0.0298207 (0.243675)
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Comm time (%) = 3.19585 (26.1144)
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Outpt time (%) = 0.162907 (1.33117)
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Other time (%) = 8.78656 (71.7981)
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Nlocal: 20.25 ave 43 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 17.25 ave 41 max 2 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 181.25 ave 467 max 0 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Total # of neighbors = 725
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Ave neighs/atom = 8.95062
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Neighbor list builds = 993
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Dangerous builds = 953
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