307 lines
17 KiB
Groff
307 lines
17 KiB
Groff
LAMMPS (7 Jul 2009)
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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 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 = 1.66715 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 7.4384277
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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 -0.86699147
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1200 21815.003 45.317414 0 3681.1512 1.5988314
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1250 18655.437 572.41453 0 3681.654 10.064078
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1300 20780.781 217.36507 0 3680.8286 6.0538616
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1350 20558.971 254.36483 0 3680.8601 -3.6773951
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1400 21485.029 99.812918 0 3680.6511 -16.185473
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1450 21771.107 52.15961 0 3680.6775 -2.4756673
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1500 21520.948 93.503924 0 3680.3286 2.1023577
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1550 21351.418 121.68137 0 3680.2511 5.5159946
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1600 20778.805 216.92178 0 3680.0559 15.089188
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1650 21477.638 100.21838 0 3679.8247 -1.1045721
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1700 18501.339 596.47923 0 3680.0357 -15.679684
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1750 18563.642 587.34794 0 3681.2882 33.532214
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1800 19110.185 494.82345 0 3679.8543 18.024048
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1850 21364.191 119.23549 0 3679.9339 2.5291055
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1900 20146.626 322.14873 0 3679.9197 5.7313299
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1950 20692.671 231.25337 0 3680.0319 4.2977739
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2000 20943.904 189.11223 0 3679.7629 -22.645065
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2050 19668.05 401.83114 0 3679.8394 3.6251299
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2100 20280.429 299.76377 0 3679.8353 7.4807724
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2150 19181.824 483.52803 0 3680.4987 22.621058
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2200 21300.2 130.69877 0 3680.7321 4.7101388
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2250 20486.872 266.65126 0 3681.1298 -8.64606
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2300 18652.975 572.27254 0 3681.1017 -5.2634974
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2350 21513.607 95.600862 0 3681.202 -9.3630049
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2400 21466.13 103.58801 0 3681.2764 -29.557768
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2450 20100.368 332.22709 0 3682.2885 35.732014
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2500 20764.657 221.62387 0 3682.4 -12.463862
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2550 20438.076 275.91333 0 3682.2592 -22.425852
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2600 21466.132 104.59173 0 3682.2805 -10.082268
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2650 20822.428 211.95671 0 3682.3614 5.127481
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2700 18565.278 588.44551 0 3682.6584 22.293432
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2750 20797.862 215.91059 0 3682.2209 -8.1063144
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2800 21059.469 172.28051 0 3682.1921 -7.0844003
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2850 16872.586 870.34211 0 3682.4398 32.849964
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2900 19328.831 460.66814 0 3682.1399 7.9281931
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2950 20586.345 250.96712 0 3682.0246 1.7396391
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3000 20611.491 246.91122 0 3682.1598 0.15773191
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3050 18708.556 564.3119 0 3682.4045 -8.7956783
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3100 19495.833 432.52761 0 3681.8332 -2.1653832
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3150 19519.49 428.89092 0 3682.1393 4.0100548
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3200 20944.893 191.20605 0 3682.0216 11.871543
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3250 21146.02 157.83687 0 3682.1735 -4.7375853
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3300 20265.669 304.00917 0 3681.6207 -17.157191
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3350 21869.083 37.329716 0 3682.1769 1.4108575
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3400 21255.354 139.32181 0 3681.8809 1.2422306
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3450 20561.221 254.99337 0 3681.8635 -2.7886134
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3500 19336.164 459.33327 0 3682.0272 -9.8731549
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3550 18542.312 591.07728 0 3681.4627 15.77161
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3600 18730.537 560.14948 0 3681.9057 10.217264
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3650 20873.396 203.06221 0 3681.9616 -28.564248
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3700 21436.606 109.16145 0 3681.9292 -21.061612
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3750 18675.966 569.02439 0 3681.6855 11.64657
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3800 20436.375 275.84131 0 3681.9038 -5.9290461
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3850 18328.137 628.10932 0 3682.7989 14.246278
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3900 19024.623 511.1793 0 3681.9498 14.007294
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3950 19466.443 437.78895 0 3682.1961 12.682242
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4000 21202.262 148.49308 0 3682.2035 0.47453452
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4050 21732.696 60.300584 0 3682.4166 3.5393138
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4100 21261.101 138.98135 0 3682.4981 -2.3688202
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4150 21039.305 176.06896 0 3682.6198 -7.3850759
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4200 20861.193 205.8717 0 3682.7372 -5.9549501
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4250 20727.806 227.85881 0 3682.4931 -4.9378024
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4300 21240.72 142.99909 0 3683.1191 6.0140859
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4350 20278.96 303.68016 0 3683.5068 18.008787
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4400 21571.464 89.217978 0 3684.462 -8.2541517
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4450 20945.879 194.34119 0 3685.3211 -10.755909
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4500 19357.576 459.20233 0 3685.4651 -1.1662243
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4550 20070.673 340.02546 0 3685.1377 8.1832489
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4600 18365.334 624.41217 0 3685.3011 11.456111
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4650 21054.585 175.93533 0 3685.0329 4.0987465
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4700 20453.567 274.95682 0 3683.8846 18.963024
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4750 21099.159 168.60809 0 3685.1346 -11.855465
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4800 21158.189 159.18204 0 3685.5469 -17.31802
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4850 18094.578 669.72236 0 3685.4853 40.180964
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4900 20034.808 346.31522 0 3685.45 4.1804507
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4950 18429.609 611.87316 0 3683.4747 -8.6927733
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5000 17101.392 834.83641 0 3685.0685 29.261971
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5050 19972.453 356.73256 0 3685.4746 -23.478596
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5100 20409.248 283.96903 0 3685.5103 -15.62688
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5150 18619.464 582.41194 0 3685.656 27.596644
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5200 21091.026 170.5616 0 3685.7327 -2.1985242
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5250 19646.432 411.12533 0 3685.5307 5.3421684
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5300 16532.264 929.93501 0 3685.3123 3.6084684
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5350 18936.014 529.38477 0 3685.3872 5.7677833
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5400 19076.138 505.98075 0 3685.337 -3.5638094
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5450 18054.685 676.72364 0 3685.8378 -21.232447
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5500 19888.218 369.90928 0 3684.6123 -7.2785968
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5550 19490.999 436.65981 0 3685.1597 7.9038749
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5600 19100.952 502.38941 0 3685.8814 14.985758
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5650 21651.913 76.978971 0 3685.6312 -1.0194868
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5700 21567.956 90.782103 0 3685.4415 -4.4649746
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5750 20856.197 208.52372 0 3684.5565 4.8535252
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5800 19843.284 377.984 0 3685.198 12.062532
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5850 21790.829 54.281667 0 3686.0866 -3.2023915
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5900 18902.646 535.37059 0 3685.8116 10.894118
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5950 21829.087 48.387859 0 3686.5691 2.2039614
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6000 21245.256 145.52299 0 3686.399 6.2974108
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6050 21751.287 61.184407 0 3686.3988 -0.1980726
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6100 19043.424 513.07185 0 3686.9759 9.8533553
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6150 21901.252 36.150127 0 3686.3587 -7.0300867
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6200 20949.233 194.29786 0 3685.8366 8.4342445
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6250 20899.339 202.11234 0 3685.3354 -2.5050622
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6300 21319.283 132.94251 0 3686.1564 -1.6810321
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6350 21831.692 48.011342 0 3686.6267 -2.4722049
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6400 21456.882 110.75974 0 3686.9068 -3.5310241
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6450 21270.92 141.72151 0 3686.8749 -43.058347
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6500 20362.334 292.29277 0 3686.0151 -4.4931124
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6550 18532.916 596.57491 0 3685.3942 3.980097
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6600 19297.139 470.28434 0 3686.4742 -2.9651136
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6650 17192.426 820.51306 0 3685.9173 -12.722339
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6700 20048.902 344.57156 0 3686.0552 5.4710406
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6750 19514.781 433.21286 0 3685.6764 -2.1603719
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6800 16180.331 990.63515 0 3687.357 39.735611
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6850 19840.599 379.89398 0 3686.6604 2.2347728
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6900 19953.112 361.20748 0 3686.7261 -0.46915334
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6950 19137.537 497.33803 0 3686.9276 -1.4982013
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7000 20429.395 281.81167 0 3686.7108 3.4039582
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7050 20467.147 275.61561 0 3686.8067 2.9208489
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7100 19080.701 505.64774 0 3685.7645 12.174506
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7150 18840.308 545.83721 0 3685.8886 -6.6402164
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7200 21125.322 165.63742 0 3686.5244 -12.447263
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7250 21920.551 33.452671 0 3686.8779 -10.072614
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7300 21189.411 155.39429 0 3686.9628 -4.8676358
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7350 21124.285 166.49631 0 3687.2104 4.2436664
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7400 20355.482 294.78497 0 3687.3653 4.6061221
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7450 21093.692 171.68559 0 3687.301 6.0558915
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7500 20270.87 308.63445 0 3687.1128 6.2719486
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7550 19433.602 448.40677 0 3687.3404 -5.6016357
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7600 20240.238 312.79173 0 3686.1647 -3.0011467
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7650 19792.109 387.119 0 3685.8039 -10.580457
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7700 14157.419 1328.0907 0 3687.6605 32.611071
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7750 17338.754 796.44034 0 3686.2326 0.86175706
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7800 19338.946 460.75469 0 3683.9123 -1.447495
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7850 16030.091 1014.9705 0 3686.6524 14.019933
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7900 19628.33 415.39423 0 3686.7825 20.701791
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7950 18150.717 661.47911 0 3686.5986 -32.476748
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8000 19007.599 520.08749 0 3688.0206 -28.168071
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8050 17980.675 690.25759 0 3687.0368 4.4511504
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8100 17755.592 727.97864 0 3687.244 14.484039
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8150 19719.036 401.12252 0 3687.6285 10.139703
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8200 20206.271 319.78443 0 3687.4963 2.6525333
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8250 19142.437 497.06826 0 3687.4744 -6.9317419
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8300 20331.241 299.00742 0 3687.5477 -0.95816396
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8350 20774.563 225.32684 0 3687.754 4.8719815
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8400 19985.962 356.99081 0 3687.9846 4.8325753
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8450 20275.354 308.64721 0 3687.8729 -7.8397818
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8500 21079.156 174.56708 0 3687.7598 -13.823972
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8550 20709.01 236.36299 0 3687.8647 0.40092021
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8600 19170.162 492.90906 0 3687.9361 -11.472935
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8650 21372.968 125.61953 0 3687.7809 -10.410552
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8700 18221.303 651.84494 0 3688.7287 8.2187226
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8750 20642.357 247.40387 0 3687.7968 0.7210003
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8800 16335.403 966.18976 0 3688.757 39.333007
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8850 19371.075 459.85041 0 3688.3628 -3.8523819
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8900 17301.339 805.68567 0 3689.2422 28.65235
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8950 20681.779 241.47417 0 3688.4373 -4.118774
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9000 20254.54 312.02857 0 3687.7852 -12.844695
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9050 20345.188 297.61274 0 3688.4773 6.0688854
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9100 21395.82 122.55534 0 3688.5253 -2.9714765
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9150 20547.045 264.03422 0 3688.5417 7.9840299
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9200 20458.955 278.89113 0 3688.717 -7.3675154
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9250 21553.459 96.718566 0 3688.9617 -16.511845
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9300 21791.079 57.139424 0 3688.9859 -9.7252419
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9350 18105.817 667.20174 0 3684.8379 8.34612
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9400 20716.075 235.60875 0 3688.2879 -3.6694637
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9450 17323.793 800.75759 0 3688.0564 23.727483
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9500 21699.072 71.60915 0 3688.1212 -20.010116
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9550 20623.869 250.24107 0 3687.5526 -16.868229
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9600 20926.325 199.40734 0 3687.1282 -7.6363545
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9650 17859.603 709.98104 0 3686.5816 36.736527
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9700 20198.022 319.33287 0 3685.6698 6.8254744
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9750 20153.898 325.80574 0 3684.7887 -1.3328209
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9800 17873.089 707.74921 0 3686.5973 45.940695
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9850 20133.06 330.29907 0 3685.809 -10.579343
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9900 20831.124 213.97543 0 3685.8294 -23.250883
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9950 20257.767 308.71666 0 3685.0111 -9.1959081
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10000 21123.35 164.53453 0 3685.0929 2.4217121
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Loop time of 11.2447 on 4 procs for 10000 steps with 81 atoms
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Pair time (%) = 0.085096 (0.756763)
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Neigh time (%) = 0.043507 (0.38691)
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Comm time (%) = 3.1009 (27.5765)
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Outpt time (%) = 0.141505 (1.25841)
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Other time (%) = 7.87373 (70.0215)
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Nlocal: 20.25 ave 72 max 0 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Nghost: 26.75 ave 67 max 1 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 211.75 ave 845 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 847
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Ave neighs/atom = 10.4568
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Neighbor list builds = 990
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Dangerous builds = 919
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