forked from lijiext/lammps
308 lines
17 KiB
Groff
308 lines
17 KiB
Groff
LAMMPS (15 Jan 2010)
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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 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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#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 = 2.04938 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 -1.6134534
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1550 18147.996 404.12676 0 3764.8668 8.4194776
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1600 18615.043 317.42467 0 3764.6548 -2.3288947
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1650 20120.654 38.887921 0 3764.935 -8.7620259
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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 0.081232232
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1850 17936.282 442.83623 0 3764.3699 6.6009737
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1900 19982.596 64.406129 0 3764.8868 -2.9529968
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1950 16215.905 761.90308 0 3764.8484 13.994456
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2000 18584.405 322.12356 0 3763.68 7.1654465
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2050 20107.966 41.025689 0 3764.723 -0.3109207
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2100 20002.34 60.591766 0 3764.7288 -6.7919629
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2150 16949.684 626.61057 0 3765.441 3.50921
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2200 20010.952 58.808396 0 3764.5403 -10.862217
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2250 18982.73 247.00887 0 3762.3292 -0.53802912
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2300 18401.323 354.87512 0 3762.5275 1.0919874
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2350 19390.515 172.94324 0 3763.7793 -3.3525512
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2400 16081.222 786.31039 0 3764.3145 -16.199245
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2450 18870.568 268.72092 0 3763.2706 11.195038
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2500 19687.994 117.63698 0 3763.5619 4.3852626
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2550 18871.483 268.66493 0 3763.3839 -5.6600101
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2600 17018.297 611.90306 0 3763.4396 6.3152058
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2650 18760.708 289.68239 0 3763.8876 2.4039789
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2700 19739.989 107.65803 0 3763.2116 -0.31853962
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2750 19515.983 149.3655 0 3763.4365 -1.6236507
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2800 18365.677 361.17811 0 3762.2293 21.660179
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2850 18522.601 332.89006 0 3763.0013 4.1070628
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2900 20135.438 34.442137 0 3763.227 0.80782132
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2950 15514.998 889.19732 0 3762.345 14.418833
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3000 17742.403 477.92539 0 3763.5556 14.066893
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3050 18467.5 343.41864 0 3763.3261 10.062832
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3100 18389.58 357.38785 0 3762.8657 -5.3776
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3150 19716.388 112.3417 0 3763.5246 -12.562638
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3200 18619.951 315.02364 0 3763.1628 -8.5642116
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3250 19523.995 147.8843 0 3763.439 -1.2570893
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3300 18728.25 295.00401 0 3763.1984 8.1059072
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3350 19123.876 221.9981 0 3763.4567 7.6158971
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3400 16612.528 686.94456 0 3763.3387 31.625267
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3450 19815.656 93.638078 0 3763.204 4.417997
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3500 17812.947 464.78603 0 3763.4799 7.963089
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3550 19990.954 61.147914 0 3763.1764 -2.932495
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3600 18317.131 371.21343 0 3763.2748 -7.8914888
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3650 17286.506 561.77317 0 3762.978 -9.5744382
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3700 20195.973 23.079947 0 3763.075 2.2308219
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3750 19477.069 156.18265 0 3763.0472 3.8662256
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3800 19437.071 163.60307 0 3763.0607 -1.6260577
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3850 18114.139 408.74565 0 3763.2158 5.7534248
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3900 17780.606 470.00221 0 3762.707 0.27278357
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3950 19083.235 229.14527 0 3763.0776 -0.38459972
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4000 17332.613 553.04419 0 3762.7873 7.2572705
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4050 17838.164 459.24282 0 3762.6066 9.4618629
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4100 19748.485 106.23228 0 3763.3592 -1.3227304
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4150 18669.871 305.64498 0 3763.0285 9.8707128
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4200 18286.454 376.60394 0 3762.9843 -1.1603243
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4250 19667.499 121.24974 0 3763.3792 -2.356893
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4300 18346.803 365.73258 0 3763.2887 12.963333
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4350 18127.031 406.79738 0 3763.6551 16.067507
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4400 18834.985 275.62909 0 3763.5892 -2.2201972
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4450 19394.942 171.74025 0 3763.3962 -2.9926549
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4500 19387.402 172.96984 0 3763.2295 -17.760204
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4550 19274.201 194.05561 0 3763.3521 -1.0363385
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4600 19283.152 192.46853 0 3763.4226 3.9126193
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4650 16064.04 788.88544 0 3763.7077 17.631736
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4700 17655.378 494.16275 0 3763.6772 8.9581192
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4750 19812.326 94.29737 0 3763.2466 -3.4986305
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4800 19721.731 110.93943 0 3763.1117 0.12938293
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4850 18713.963 296.88251 0 3762.4313 -11.010689
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4900 19020.921 240.57307 0 3762.9659 3.393091
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4950 19948.521 69.07475 0 3763.2453 1.3859474
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5000 19551.63 142.38764 0 3763.0598 0.11442397
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5050 19137.743 219.1077 0 3763.1342 5.9176796
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5100 18773.818 286.31925 0 3762.9522 -0.2373361
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5150 18099.811 411.39663 0 3763.2134 8.6375975
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5200 17846.906 457.88743 0 3762.87 -2.0505393
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5250 19944.306 69.748442 0 3763.1385 -6.9425408
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5300 19450.522 161.10582 0 3763.0542 7.2143045
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5350 19390.015 172.36569 0 3763.1093 10.157015
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5400 19470.97 157.37434 0 3763.1095 3.5799655
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5450 19479.316 155.84099 0 3763.1218 1.1740089
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5500 19375.652 174.93674 0 3763.0204 1.1717113
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5550 19734.894 108.45566 0 3763.0656 3.1034224
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5600 19844.39 88.085033 0 3762.972 -2.0205014
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5650 19857.987 85.311039 0 3762.7161 -4.9320081
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5700 18581.86 321.57045 0 3762.6556 -5.6155794
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5750 19221.765 202.98431 0 3762.5704 -2.5334029
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5800 20024.532 54.211383 0 3762.458 -0.49372865
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5850 19922.504 73.137389 0 3762.49 -1.1010329
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5900 19786.736 98.238826 0 3762.4491 2.1353348
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5950 20032.341 52.713358 0 3762.4062 1.5918447
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6000 19698.515 114.39821 0 3762.2714 5.2535905
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6050 20092.47 41.535531 0 3762.3633 4.4313158
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6100 18992.382 245.20955 0 3762.3174 3.9955856
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6150 19056.092 233.37305 0 3762.279 5.2642063
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6200 19708.988 112.39981 0 3762.2124 0.96401793
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6250 19082.974 228.50073 0 3762.3848 0.97053036
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6300 18314.601 371.09065 0 3762.6835 4.1816668
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6350 19485.484 154.20696 0 3762.63 3.5350706
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6400 18854 271.1418 0 3762.6233 0.54359448
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6450 19553.532 141.6281 0 3762.6526 -0.46938904
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6500 18945.656 253.94707 0 3762.4019 3.5625277
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6550 20012.296 56.680245 0 3762.661 -4.1708783
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6600 20204.53 21.188284 0 3762.7679 -0.28565823
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6650 19751.393 105.15751 0 3762.8228 5.92772
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6700 17573.47 508.27022 0 3762.6166 16.658203
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6750 18426.349 350.52107 0 3762.8078 6.227176
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6800 19334.399 182.31214 0 3762.7564 -4.7185337
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6850 20022.947 54.961512 0 3762.9147 -2.2879225
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6900 19411.473 168.41252 0 3763.1297 -1.3873275
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6950 18876.66 267.21676 0 3762.8946 -3.2564665
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7000 17990.388 431.53047 0 3763.0838 -0.3491292
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7050 17951.598 438.8029 0 3763.1728 4.2039822
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7100 19923.689 73.464237 0 3763.0364 -1.1504562
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7150 19392.656 171.83189 0 3763.0644 10.31436
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7200 19457.417 159.68635 0 3762.9117 5.8258777
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7250 18114.335 408.39509 0 3762.9015 12.886558
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7300 18679.28 303.83668 0 3762.9625 1.9199952
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7350 19795.977 97.071046 0 3762.9928 2.4437023
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7400 18801.218 281.95262 0 3763.6596 0.93917193
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7450 18781.093 284.88553 0 3762.8657 4.8917751
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7500 18745.565 291.50921 0 3762.9102 -2.0549521
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7550 19129.479 220.32749 0 3762.8236 -9.6927174
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7600 18605.766 317.2091 0 3762.7214 4.3022816
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7650 19634.199 127.0486 0 3763.0114 6.175997
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7700 19826.006 91.467354 0 3762.95 4.0154955
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7750 18032.954 423.98368 0 3763.4197 13.002863
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7800 18558.862 325.97557 0 3762.8018 -3.6197214
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7850 16967.35 620.30619 0 3762.408 8.4527056
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7900 18915.691 260.04265 0 3762.9484 -0.50054873
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7950 19521.375 147.88527 0 3762.9548 8.5103423
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8000 18120.738 407.31117 0 3763.0034 7.9410575
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8050 18392.236 357.04015 0 3763.0098 9.2821515
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8100 19213.135 204.96593 0 3762.9539 -4.2134754
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8150 19837.014 89.423132 0 3762.9442 -15.238147
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8200 19570.852 138.62193 0 3762.8537 -0.37736505
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8250 19610.573 131.27814 0 3762.8657 6.8244003
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8300 18687.881 302.17082 0 3762.8895 8.4063197
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8350 19407.666 168.76224 0 3762.7745 -3.0661227
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8400 17285.006 562.03508 0 3762.9622 3.9287852
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8450 18840.99 273.43835 0 3762.5106 -1.0962917
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8500 17182.062 579.51501 0 3761.3783 13.412302
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8550 19979.115 62.965345 0 3762.8014 -2.0139735
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8600 19665.679 120.93899 0 3762.7313 -2.999444
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8650 18295.226 374.90941 0 3762.9142 3.4631849
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8700 19920.717 73.752253 0 3762.7739 -0.93777645
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8750 19017.257 240.90435 0 3762.6185 2.4007777
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8800 19932.012 71.749635 0 3762.8629 -0.73172205
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8850 19237.614 200.1468 0 3762.6679 6.0415591
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8900 19800.197 96.222223 0 3762.9254 4.1785184
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8950 19932.602 71.810474 0 3763.0331 -5.8050034
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9000 18339.859 366.44711 0 3762.7173 -4.7267911
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9050 20096.72 41.332233 0 3762.947 -9.6973698
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9100 18062.57 418.37013 0 3763.2904 -0.80559636
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9150 18803.34 280.85955 0 3762.9595 8.8360837
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9200 18365.945 361.84728 0 3762.9482 7.3647233
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9250 18905.489 262.04172 0 3763.0582 7.4145993
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9300 19764.225 102.97155 0 3763.0132 -4.9376786
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9350 20076.437 45.187928 0 3763.0467 -7.8308512
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9400 19056.309 234.007 0 3762.9531 -2.9122232
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9450 19438.273 163.13956 0 3762.8197 2.7012236
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9500 19094.484 226.91102 0 3762.9265 6.1216059
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9550 18158.716 399.83409 0 3762.5592 -1.6916112
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9600 18281.259 377.36345 0 3762.7818 1.1120263
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9650 19078.997 229.64374 0 3762.7913 -8.8131107
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9700 19028.247 239.40438 0 3763.1538 2.8821261
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9750 20048.955 50.659497 0 3763.429 2.1417216
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9800 19488.071 153.82382 0 3762.7258 2.3577617
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9850 19015.362 242.02177 0 3763.3851 -1.8015405
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9900 20075.334 46.105104 0 3763.7595 -0.89524798
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9950 19317.316 186.6637 0 3763.9445 5.2299099
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10000 17977.67 434.29852 0 3763.4966 7.3824807
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Loop time of 7.50939 on 1 procs for 10000 steps with 81 atoms
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Pair time (%) = 0.207044 (2.75713)
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Neigh time (%) = 0.0954578 (1.27118)
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Comm time (%) = 0.0212927 (0.283548)
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Outpt time (%) = 0.0310807 (0.413892)
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Other time (%) = 7.15451 (95.2743)
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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: 67 ave 67 max 67 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 734 ave 734 max 734 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 734
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Ave neighs/atom = 9.06173
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Neighbor list builds = 995
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Dangerous builds = 964
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