forked from lijiext/lammps
307 lines
17 KiB
Groff
307 lines
17 KiB
Groff
LAMMPS (10 Jan 2012)
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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 1 by 1 MPI 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 9 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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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 <> 36 45
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10 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 clump5 clump6 clump7 clump8 clump9
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1 clusters, 9 bodies, 8 joints, 81 atoms
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# 2 chains 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 <> 37 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
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#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
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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 = 1.9398 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 217.7783 3430.3907 0 3466.6871 -2.7403788
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50 13679.637 1404.2468 0 3684.1863 12.446066
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100 16777.225 888.87665 0 3685.0808 -31.828677
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150 19595.365 418.45042 0 3684.3446 40.709078
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200 18524.188 596.47273 0 3683.8375 -0.8159371
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250 21015.789 180.96521 0 3683.5967 -10.042469
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300 20785.513 219.25314 0 3683.5053 2.6452719
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350 21072.46 171.2554 0 3683.3321 7.0609024
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400 19956.414 356.36381 0 3682.4328 19.320259
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450 20724.42 227.73284 0 3681.8028 8.1259249
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500 20152.578 322.71466 0 3681.4777 5.4929878
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550 20017.022 345.29701 0 3681.4673 5.4661666
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600 17897.743 698.72196 0 3681.6791 3.2854742
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650 17297.758 796.60256 0 3679.5623 15.191113
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700 18581.934 584.29715 0 3681.2861 5.1588289
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750 21774.158 52.821062 0 3681.8474 -10.775664
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800 21604.055 81.188546 0 3681.8644 -3.2045743
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850 17821.483 711.53827 0 3681.7854 7.4384278
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900 21033.292 175.98127 0 3681.5299 -16.345167
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950 20968.166 186.59847 0 3681.2929 -2.330456
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1000 20490.66 266.19375 0 3681.3037 11.787983
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1050 20222.396 310.94072 0 3681.34 -8.3459539
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1100 21321.687 127.61533 0 3681.2299 -1.2184717
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1150 20849.582 206.01695 0 3680.9472 -0.86699139
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1200 21815.003 45.317413 0 3681.1512 1.5988314
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1250 18655.437 572.41453 0 3681.654 10.064079
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1300 20780.781 217.36508 0 3680.8286 6.0538613
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1350 20558.971 254.36484 0 3680.8601 -3.6773928
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1400 21485.029 99.812897 0 3680.6511 -16.185475
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1450 21771.107 52.159622 0 3680.6775 -2.4756668
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1500 21520.948 93.50391 0 3680.3286 2.1023576
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1550 21351.418 121.68135 0 3680.2511 5.5159926
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1600 20778.805 216.92181 0 3680.0559 15.089192
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1650 21477.637 100.21848 0 3679.8247 -1.1045589
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1700 18501.336 596.47967 0 3680.0357 -15.679718
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1750 18563.641 587.34804 0 3681.2882 33.532242
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1800 19110.182 494.82394 0 3679.8543 18.024056
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1850 21364.187 119.23612 0 3679.9339 2.5290785
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1900 20146.615 322.15055 0 3679.9197 5.7314455
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1950 20692.672 231.25319 0 3680.0319 4.2977815
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2000 20943.904 189.11228 0 3679.7629 -22.6447
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2050 19667.984 401.84213 0 3679.8394 3.6248494
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2100 20280.339 299.77895 0 3679.8354 7.480669
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2150 19181.64 483.55835 0 3680.4983 22.624694
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2200 21300.479 130.65196 0 3680.7318 4.7093384
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2250 20486.287 266.74857 0 3681.1297 -8.6495123
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2300 18651.575 572.50504 0 3681.1009 -5.261082
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2350 21514.238 95.495372 0 3681.2017 -9.3698609
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2400 21465.082 103.76223 0 3681.2758 -29.530492
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2450 20102.547 331.8625 0 3682.2869 35.630207
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2500 20766.689 221.28369 0 3682.3986 -12.4229
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2550 20456.257 272.87511 0 3682.2513 -22.515235
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2600 21464.354 104.88637 0 3682.2788 -10.110008
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2650 20885.777 201.39511 0 3682.358 5.0268371
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2700 18576.387 586.63809 0 3682.7026 22.269183
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2750 21023.584 178.26789 0 3682.1985 -8.8172166
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2800 21363.884 121.51908 0 3682.1664 -6.913586
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2850 17264.155 805.16849 0 3682.5276 29.921611
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2900 19751.146 390.19286 0 3682.0506 8.8575471
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2950 21171.167 153.48579 0 3682.0136 1.9171651
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3000 18698.646 565.2524 0 3681.6934 -16.611709
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3050 19756.096 389.49951 0 3682.1822 0.79771573
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3100 20716.934 229.53125 0 3682.3536 18.675629
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3150 21107.033 164.26375 0 3682.1026 6.292817
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3200 21194.557 149.62327 0 3682.0495 0.40762301
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3250 19019.061 511.83944 0 3681.683 -1.0191767
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3300 19904.232 364.91979 0 3682.2917 1.580824
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3350 19383.048 452.00672 0 3682.5146 8.9939778
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3400 18629.871 577.12591 0 3682.1044 19.393397
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3450 20366.419 287.55662 0 3681.9598 6.7676479
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3500 20957.937 189.21014 0 3682.1996 9.17515
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3550 21807.252 47.635006 0 3682.1771 2.2490841
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3600 21690.617 67.029898 0 3682.1327 -1.4725416
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3650 21600.202 82.085085 0 3682.1188 -3.9470263
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3700 19902.074 365.09934 0 3682.1117 3.5789954
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3750 20669.825 237.14074 0 3682.1116 -7.992071
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3800 20226.287 311.40404 0 3682.4519 -11.829103
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3850 20713.814 230.18758 0 3682.4899 -11.37713
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3900 19621.738 411.85323 0 3682.1428 -0.86016858
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3950 20828.921 210.87742 0 3682.3643 -1.7978283
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4000 21734.525 60.230547 0 3682.6513 3.0013342
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4050 19859.621 371.8688 0 3681.8056 19.53421
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4100 20748.845 224.82927 0 3682.9701 -0.67873587
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4150 19578.269 420.02964 0 3683.0745 4.448634
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4200 19142.314 492.92862 0 3683.3143 7.5300212
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4250 20189.963 318.02141 0 3683.0152 2.2489634
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4300 20569.793 254.7842 0 3683.0831 2.014004
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4350 21505.248 99.029749 0 3683.2377 -1.8448103
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4400 21795.012 50.799563 0 3683.3016 -3.3446933
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4450 21630.638 78.27653 0 3683.3829 0.97935456
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4500 20485.622 268.77758 0 3683.0479 9.0931688
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4550 21328.202 128.77982 0 3683.4802 6.9392514
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4600 20425.456 279.4671 0 3683.7097 14.657178
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4650 21734.316 61.575892 0 3683.9619 -6.1228621
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4700 20377.517 287.77871 0 3684.0315 -10.350636
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4750 21765.762 56.481378 0 3684.1084 -13.686961
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4800 21064.967 173.07588 0 3683.9038 -3.5246286
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4850 21496.739 100.96272 0 3683.7525 3.4134893
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4900 21387.734 118.85944 0 3683.4818 2.7545377
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4950 21606.598 82.305575 0 3683.4052 2.7661083
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5000 20813.389 211.50552 0 3680.4037 -1.99709
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5050 21258.837 140.0257 0 3683.1652 -4.6011608
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5100 18840.1 543.32464 0 3683.3413 31.178048
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5150 22005.655 16.168882 0 3683.778 -4.3729594
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5200 20808.086 215.87951 0 3683.8939 7.4410336
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5250 18679.669 570.83153 0 3684.1098 14.191478
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5300 19753.173 391.94671 0 3684.1422 -8.5241508
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5350 21608.313 82.705694 0 3684.0912 -3.6094817
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5400 21488.174 102.68409 0 3684.0464 4.2600964
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5450 17518.356 764.26875 0 3683.9947 -0.12243804
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5500 21696.071 68.069788 0 3684.0816 -1.5476526
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5550 18502.148 599.7684 0 3683.4597 37.379976
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5600 18128.267 662.17376 0 3683.5516 16.554047
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5650 18537.13 594.3189 0 3683.8406 12.05774
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5700 20851.723 208.91824 0 3684.2053 -4.3830301
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5750 20941.372 194.08984 0 3684.3185 -0.1943864
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5800 20194.472 318.72727 0 3684.4726 5.154744
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5850 20856.188 208.56814 0 3684.5994 3.2314482
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5900 21125.245 164.07233 0 3684.9465 -0.33002911
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5950 20138.458 328.54345 0 3684.9532 10.557313
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6000 20981.486 188.51066 0 3685.4249 -9.0163197
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6050 20822.112 215.14903 0 3685.5011 -18.139995
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6100 20076.859 339.70008 0 3685.8432 -3.0307257
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6150 19953.615 360.46342 0 3686.066 8.3344429
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6200 20903.384 202.40101 0 3686.2984 -0.39424049
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6250 21134.826 163.89116 0 3686.3621 -4.1668704
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6300 21258.213 143.90658 0 3686.9422 -7.391516
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6350 20373.797 291.10416 0 3686.7369 -14.895748
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6400 19051.752 510.8571 0 3686.1491 -0.078518196
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6450 19649.32 412.61991 0 3687.5065 -1.5921483
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6500 20142.923 330.66911 0 3687.8229 6.8022912
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6550 19574.327 424.60137 0 3686.9891 11.82743
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6600 16105.355 1002.7817 0 3687.0076 17.558797
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6650 21537.744 97.953562 0 3687.5775 2.735191
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6700 16808.381 887.46461 0 3688.8614 -9.3638392
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6750 16391.199 958.16942 0 3690.0359 24.040757
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6800 19891.18 371.95843 0 3687.1551 -25.326616
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6850 19344.505 464.12314 0 3688.2073 -16.88882
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6900 21489.989 106.09106 0 3687.7559 -2.7741331
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6950 19023.694 517.19865 0 3687.8143 12.795625
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7000 21072.663 175.47912 0 3687.5897 -4.6260178
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7050 19697.946 404.85665 0 3687.8476 0.96426982
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7100 20684.854 240.16243 0 3687.638 -6.9283531
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7150 20888.947 205.87412 0 3687.3653 2.4592293
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7200 20709.233 235.52341 0 3687.0622 1.8850608
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7250 20644.676 246.05983 0 3686.8391 -1.9432958
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7300 19940.501 363.58269 0 3686.9996 8.7916219
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7350 20904.854 202.70884 0 3686.8511 1.1932912
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7400 19794.615 388.44762 0 3687.5502 4.2494869
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7450 20398.713 287.96541 0 3687.7509 1.9565661
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7500 14969.907 1195.4664 0 3690.451 61.49775
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7550 20048.243 346.41733 0 3687.7911 8.8637262
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7600 13724.843 1400.6649 0 3688.1386 -28.102927
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7650 17323.581 800.37606 0 3687.6396 17.015401
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7700 20781.624 224.2726 0 3687.8767 2.5260419
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7750 19629.33 416.31516 0 3687.8702 18.39744
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7800 20804.173 220.99571 0 3688.3579 11.409891
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7850 20756.856 228.60421 0 3688.0803 -33.84006
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7900 21716.444 68.965593 0 3688.3729 -12.291272
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7950 19610.154 419.14133 0 3687.5002 1.7759679
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8000 18622.409 585.42868 0 3689.1635 26.686729
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8050 19777.369 392.63726 0 3688.8654 -22.209128
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8100 16497.521 939.24542 0 3688.8322 -42.367659
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8150 19446.13 444.3108 0 3685.3324 32.613169
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8200 20411.209 286.5915 0 3688.4597 -5.2887315
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8250 14328.544 1302.6847 0 3690.7753 15.143982
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8300 21405.234 121.47682 0 3689.0157 -4.6378296
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8350 15481.055 1109.2428 0 3689.4186 57.85088
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8400 14139.682 1332.356 0 3688.9697 -0.1974486
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8450 15623.736 1084.5594 0 3688.5155 37.668188
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8500 18872.571 543.29677 0 3688.7253 -11.622477
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8550 18568.346 594.15647 0 3688.8809 -0.53198127
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8600 18857.924 546.26599 0 3689.2533 6.9976522
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8650 20422.926 285.18311 0 3689.0041 -2.1124395
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8700 15904.428 1038.6394 0 3689.3774 11.108432
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8750 17585.096 758.32272 0 3689.172 -13.175342
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8800 19561.883 429.1997 0 3689.5135 31.379344
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8850 21083.378 174.46783 0 3688.3642 -1.405537
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8900 21922.179 35.258703 0 3688.9551 0.92994553
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8950 15270.836 1145.5748 0 3690.714 59.72214
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9000 21236.73 149.52929 0 3688.9843 3.6894217
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9050 20391.028 289.54828 0 3688.053 -12.318301
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9100 19963.6 361.58733 0 3688.854 -1.6201635
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9150 20852.5 213.26173 0 3688.6783 3.4781812
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9200 17559.276 763.58389 0 3690.13 23.653055
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9250 20719.763 235.38861 0 3688.6825 -7.2385902
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9300 20210.461 320.16875 0 3688.5789 0.71513298
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9350 20589.665 256.39159 0 3688.0025 11.766742
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9400 21888.845 39.743204 0 3687.884 0.2325157
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9450 19995.034 355.22797 0 3687.7336 -30.801824
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9500 20562.534 260.81379 0 3687.9028 7.6818244
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9550 20724.259 233.42976 0 3687.4729 2.5906906
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9600 21156.272 161.92778 0 3687.9731 -3.6794578
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9650 15407.774 1117.1504 0 3685.1127 10.296536
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9700 20086.616 339.94203 0 3687.7114 6.85039
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9750 21017.639 184.92766 0 3687.8675 -4.924906
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9800 17788.545 723.17057 0 3687.928 19.866063
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9850 21918.073 35.503859 0 3688.516 -1.9119993
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9900 17765.237 727.83046 0 3688.7033 19.055502
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9950 21306.635 137.72864 0 3688.8345 -5.5977574
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10000 21575.787 92.853786 0 3688.8182 -4.0094168
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Loop time of 3.45277 on 1 procs for 10000 steps with 81 atoms
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Pair time (%) = 0.153845 (4.4557)
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Neigh time (%) = 0.0926647 (2.68378)
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Comm time (%) = 0.0103235 (0.298993)
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Outpt time (%) = 0.0163345 (0.473085)
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Other time (%) = 3.1796 (92.0884)
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Nlocal: 81 ave 81 max 81 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 56 ave 56 max 56 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 750 ave 750 max 750 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 750
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Ave neighs/atom = 9.25926
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Neighbor list builds = 990
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Dangerous builds = 927
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