forked from lijiext/lammps
306 lines
17 KiB
Groff
306 lines
17 KiB
Groff
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LAMMPS (12 Feb 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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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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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 = 1.4946 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 7.4384276
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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 -1.2184718
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1150 20849.582 206.01695 0 3680.9472 -0.86699164
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1200 21815.003 45.317416 0 3681.1512 1.5988314
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1250 18655.437 572.41453 0 3681.654 10.064076
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1300 20780.781 217.36505 0 3680.8286 6.0538621
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1350 20558.972 254.3648 0 3680.8601 -3.6773984
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1400 21485.029 99.812952 0 3680.6511 -16.185471
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1450 21771.108 52.159597 0 3680.6775 -2.4756679
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1500 21520.948 93.503946 0 3680.3286 2.1023577
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1550 21351.418 121.68139 0 3680.2511 5.5159972
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1600 20778.805 216.92173 0 3680.0559 15.089183
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1650 21477.639 100.21821 0 3679.8247 -1.1045931
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1700 18501.343 596.4785 0 3680.0357 -15.679631
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1750 18563.643 587.3477 0 3681.2882 33.53217
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1800 19110.189 494.82277 0 3679.8543 18.024037
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1850 21364.196 119.23462 0 3679.9339 2.529149
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1900 20146.64 322.14631 0 3679.9197 5.7311673
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1950 20692.671 231.25338 0 3680.0319 4.2977687
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2000 20943.903 189.11238 0 3679.7629 -22.645639
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2050 19668.148 401.81475 0 3679.8394 3.6256063
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2100 20280.572 299.73979 0 3679.8351 7.4809366
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2150 19182.127 483.47805 0 3680.4992 22.615355
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2200 21299.767 130.77158 0 3680.7327 4.7114063
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2250 20487.762 266.50325 0 3681.1302 -8.6408345
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2300 18655.048 571.92772 0 3681.1023 -5.266975
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2350 21512.632 95.763771 0 3681.2025 -9.3526622
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2400 21467.744 103.31997 0 3681.2773 -29.599491
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2450 20097.033 332.78544 0 3682.291 35.886632
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2500 20761.514 222.1498 0 3682.4021 -12.52654
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2550 20410.179 280.57555 0 3682.272 -22.280218
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2600 21469.95 103.95758 0 3682.2826 -10.039024
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2650 20711.858 230.38535 0 3682.3616 5.3554349
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2700 18584.052 585.19766 0 3682.5397 21.807604
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2750 20511.368 263.53176 0 3682.0931 -4.7085799
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2800 20592.991 249.9677 0 3682.1328 -6.5329985
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2850 17078.939 835.43473 0 3681.9245 16.780854
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2900 19704.624 397.94471 0 3682.0488 -0.87435077
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2950 19282.968 468.43149 0 3682.2595 7.0271622
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3000 20552.037 256.84085 0 3682.1804 -2.9282943
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3050 20934.711 193.08576 0 3682.2043 3.8942358
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3100 21703.768 64.8113 0 3682.106 0.063237279
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3150 18722.82 561.7019 0 3682.172 -1.4520091
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3200 18284.044 634.53317 0 3681.8739 6.3415584
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3250 21255.255 139.48628 0 3682.0288 2.6455564
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3300 20558.956 255.77083 0 3682.2636 -3.9152408
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3350 20373.309 286.62048 0 3682.1719 4.5400971
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3400 20618.175 245.81811 0 3682.1806 5.7100283
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3450 19473.455 436.70128 0 3682.2771 11.870427
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3500 18903.565 531.91776 0 3682.5119 -9.3476901
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3550 21030.252 177.18619 0 3682.2282 -14.260278
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3600 19942.611 357.98433 0 3681.7528 11.183792
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3650 20388.541 283.86156 0 3681.9518 -8.2736257
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3700 20724.985 226.58383 0 3680.748 -13.429981
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3750 21586.121 84.456333 0 3682.1432 -2.7515188
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3800 21478.159 102.70951 0 3682.4027 -2.5874121
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3850 18107.437 665.11995 0 3683.0262 11.062091
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3900 19602.682 415.48105 0 3682.5947 17.867347
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3950 19208.319 480.73213 0 3682.1186 0.55405471
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4000 20700.944 232.01332 0 3682.1706 4.2790356
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4050 18241.028 641.65227 0 3681.8236 14.819974
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4100 16330.098 961.03753 0 3682.7206 -8.1781858
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4150 20507.949 263.34806 0 3681.3396 -5.2032219
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4200 21620.592 79.051795 0 3682.4838 -11.796063
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4250 20841.315 209.02052 0 3682.573 -5.781042
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4300 21378.616 119.44038 0 3682.5431 -3.0055326
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4350 21391.4 116.89963 0 3682.133 1.2620601
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4400 20092.07 333.32793 0 3682.0062 11.429014
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4450 19315.512 461.83055 0 3681.0825 1.3462703
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4500 20839.628 208.21416 0 3681.4855 4.709479
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4550 14522.388 1263.1063 0 3683.5043 -20.816537
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4600 21284.581 134.21556 0 3681.6457 -4.8183612
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4650 20126.198 327.1439 0 3681.5103 -5.5395838
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4700 21764.236 54.44036 0 3681.813 3.4863656
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4750 21095.836 165.90339 0 3681.876 6.1541649
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4800 20619.747 245.94729 0 3682.5718 2.5595916
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4850 20763.177 222.12286 0 3682.6523 -8.6266804
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4900 20537.14 259.67462 0 3682.5313 -15.421035
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4950 21422.584 112.253 0 3682.6837 -1.4727022
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5000 16257.411 972.68578 0 3682.2542 2.3147962
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5050 19857.171 373.56369 0 3683.0922 -15.300375
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5100 15635.264 1076.6903 0 3682.5676 36.8946
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5150 21553.911 90.645813 0 3682.9642 1.5400926
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5200 21559.956 89.704166 0 3683.0302 2.0981184
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5250 19117.968 496.85067 0 3683.1787 29.282193
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5300 21330.342 127.91971 0 3682.9767 2.4699055
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5350 21829.625 44.595903 0 3682.8667 -11.606558
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5400 21789.041 51.183465 0 3682.6902 -3.8674971
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5450 19143.18 491.7975 0 3682.3275 -0.6880826
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5500 19773.011 386.55132 0 3682.0532 -0.39276859
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5550 21170.746 153.72971 0 3682.1873 -0.039885143
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5600 20634.546 243.05851 0 3682.1496 -10.510731
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5650 18940.14 525.80138 0 3682.4913 -8.4026702
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5700 18137.059 658.45807 0 3681.3012 1.8086854
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5750 18402.492 614.81681 0 3681.8988 18.121726
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5800 15725.316 1060.3153 0 3681.2013 32.3919
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5850 21350.969 122.71085 0 3681.2057 1.6244497
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5900 20596.373 248.09794 0 3680.8268 -10.287271
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5950 19586.195 416.65918 0 3681.0251 7.1327258
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6000 20566.394 252.63425 0 3680.3666 9.3309712
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6050 18063.299 667.31886 0 3677.8687 -10.246241
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6100 17305.121 797.2545 0 3681.4414 14.554146
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6150 19696.433 395.50284 0 3678.2416 4.1990406
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6200 20908.19 195.69314 0 3680.3915 -9.0297611
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6250 20767.885 219.35847 0 3680.6727 -5.4239147
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6300 20271.076 302.48547 0 3680.9981 7.5881011
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6350 21510.748 96.348849 0 3681.4736 -0.28663642
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6400 21731.982 60.504382 0 3682.5014 -3.5673143
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6450 19495.709 434.28569 0 3683.5706 4.7979099
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6500 18668.623 571.92754 0 3683.3647 1.5185672
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6550 16004.711 1016.2903 0 3683.7422 8.1972253
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6600 20629.015 244.44595 0 3682.615 3.8351386
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6650 21647.055 75.493996 0 3683.3365 -0.10989704
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6700 19793.226 384.41402 0 3683.2851 7.7597696
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6750 20441.55 275.94512 0 3682.8702 3.6110747
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6800 21623.66 79.350309 0 3683.2936 -6.3458991
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6850 21644.786 75.922535 0 3683.3869 -22.166786
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6900 18150.965 657.76117 0 3682.9219 -14.903565
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6950 21192.162 150.83369 0 3682.8607 -7.6579085
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7000 20481.657 268.91866 0 3682.5281 -10.728925
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7050 19265.165 471.58584 0 3682.4467 -3.1547895
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7100 20241.165 308.92052 0 3682.4479 10.770847
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7150 20883.514 201.92495 0 3682.5106 12.276271
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7200 20675.066 236.51208 0 3682.3564 4.0653811
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7250 21464.099 105.01329 0 3682.3631 -4.2891409
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7300 19279.539 469.63353 0 3682.89 19.415276
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7350 20266.489 304.68631 0 3682.4344 -0.15439874
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7400 18978.717 519.39579 0 3682.5153 19.185958
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7450 20816.852 213.20924 0 3682.6845 18.435432
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7500 20655.662 240.16805 0 3682.7785 -4.4996568
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7550 19061.292 506.0418 0 3682.9238 -1.7545473
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7600 20564.235 255.25251 0 3682.625 -5.3903401
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7650 21273.693 137.41485 0 3683.0303 -6.9034645
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7700 20999.106 183.2458 0 3683.0968 -5.9941062
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7750 18886.194 534.2212 0 3681.9202 5.9891004
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7800 20327.925 294.85306 0 3682.8405 -2.5902629
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7850 19533.408 427.77688 0 3683.3448 -4.9977086
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7900 20973.609 187.37509 0 3682.9765 0.11759117
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7950 18164.635 654.02996 0 3681.4691 16.402128
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8000 20938.276 193.48738 0 3683.2 -5.9311301
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8050 20819.498 213.21616 0 3683.1324 1.3392987
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8100 19553.561 424.27379 0 3683.2006 -2.5040641
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8150 17524.659 759.26187 0 3680.0384 -37.279253
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8200 21104.916 165.88837 0 3683.3744 -3.8952964
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8250 19614.453 414.27984 0 3683.3553 -2.9352541
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8300 13365.081 1457.0212 0 3684.5347 100.4608
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8350 20920.925 197.0494 0 3683.8702 -11.661629
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8400 19724.857 396.41163 0 3683.8878 0.74045509
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8450 21751.144 58.967512 0 3684.1583 -4.095218
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8500 21283.998 136.40954 0 3683.7425 -5.4781843
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8550 19255.08 474.01022 0 3683.1903 0.61248835
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8600 20786.099 219.06078 0 3683.4107 9.7864578
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8650 20801.493 216.74923 0 3683.6647 7.1280503
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8700 19893.433 368.11056 0 3683.6827 -9.5312543
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8750 21072.739 171.47966 0 3683.6028 -17.222136
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8800 18791.068 551.89466 0 3683.7394 -13.425301
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8850 20323.723 296.58355 0 3683.8708 1.2544121
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8900 19160.522 487.13728 0 3680.5575 7.5449432
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|
|
8950 20247.9 309.46468 0 3684.1146 -11.397923
|
||
|
|
9000 20721.089 230.36979 0 3683.8846 11.354348
|
||
|
|
9050 21798.873 51.104409 0 3684.25 -9.645863
|
||
|
|
9100 21093.423 168.78605 0 3684.3565 -1.2127948
|
||
|
|
9150 20954.177 191.65626 0 3684.0191 0.61911701
|
||
|
|
9200 17054.376 842.546 0 3684.942 41.714389
|
||
|
|
9250 19253.515 475.58375 0 3684.5029 13.186069
|
||
|
|
9300 21681.124 71.036838 0 3684.5575 -4.139581
|
||
|
|
9350 21796.739 51.725799 0 3684.5157 -8.5902286
|
||
|
|
9400 21631.679 79.362722 0 3684.6425 -8.7541514
|
||
|
|
9450 18537.758 595.38459 0 3685.011 -6.2719267
|
||
|
|
9500 17152.352 824.77642 0 3683.5018 46.593524
|
||
|
|
9550 20928.938 196.82808 0 3684.9843 -1.5521829
|
||
|
|
9600 15991.62 1020.98 0 3686.25 -3.8314742
|
||
|
|
9650 19629.68 414.15513 0 3685.7685 32.867017
|
||
|
|
9700 20900.569 201.75492 0 3685.183 6.1694301
|
||
|
|
9750 17072.588 841.426 0 3686.8573 -4.0468499
|
||
|
|
9800 21939.049 29.032402 0 3685.5406 -9.1896877
|
||
|
|
9850 21261.674 141.7745 0 3685.3869 -13.02325
|
||
|
|
9900 19393.195 452.88226 0 3685.0814 1.4304574
|
||
|
|
9950 17226.824 814.05288 0 3685.1902 19.353254
|
||
|
|
10000 20630.15 245.97222 0 3684.3306 0.61583151
|
||
|
|
Loop time of 16.4503 on 4 procs for 10000 steps with 81 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 0.123495 (0.750712)
|
||
|
|
Neigh time (%) = 0.0552313 (0.335746)
|
||
|
|
Comm time (%) = 1.68884 (10.2663)
|
||
|
|
Outpt time (%) = 0.101621 (0.617742)
|
||
|
|
Other time (%) = 14.4811 (88.0295)
|
||
|
|
|
||
|
|
Nlocal: 20.25 ave 74 max 0 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 42 ave 90 max 0 min
|
||
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||
|
|
Neighs: 211.25 ave 769 max 0 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 845
|
||
|
|
Ave neighs/atom = 10.4321
|
||
|
|
Neighbor list builds = 991
|
||
|
|
Dangerous builds = 929
|