forked from lijiext/lammps
311 lines
18 KiB
Groff
311 lines
18 KiB
Groff
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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 2 by 2 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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#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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WARNING: More than one fix poems (fix_poems.cpp:331)
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WARNING: More than one fix poems (fix_poems.cpp:331)
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WARNING: One or more atoms are time integrated more than once (modify.cpp:240)
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Memory usage per processor = 2.24533 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 15163.926 957.47586 0 3765.6103 -17.92346
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1500 19223.687 204.15182 0 3764.0939 -1.613452
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1550 18147.996 404.12678 0 3764.8668 8.4194792
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1600 18615.043 317.42471 0 3764.6548 -2.3288881
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1650 20120.654 38.887882 0 3764.935 -8.7620352
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1700 19450.908 162.98242 0 3765.0025 2.3254787
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1750 19374.63 177.37994 0 3765.2744 8.9328764
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1800 19424.404 167.93955 0 3765.0514 0.081221207
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1850 17936.104 442.8692 0 3764.3699 6.6014634
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1900 19982.594 64.406495 0 3764.8868 -2.9529141
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1950 16215.626 761.95548 0 3764.8491 13.995806
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2000 18584.494 322.10724 0 3763.6801 7.1652003
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2050 20107.964 41.026031 0 3764.723 -0.31084595
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2100 20002.303 60.598606 0 3764.7288 -6.7920431
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2150 16950.12 626.52975 0 3765.4408 3.5077027
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2200 20010.956 58.807784 0 3764.5404 -10.861982
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2250 18982.743 247.00649 0 3762.3293 -0.53838506
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2300 18401.159 354.90522 0 3762.5273 1.0923853
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2350 19390.592 172.92882 0 3763.7792 -3.3521232
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2400 16078.693 786.77936 0 3764.3151 -16.207246
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2450 18869.645 268.89132 0 3763.27 11.210758
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2500 19689.703 117.31993 0 3763.5612 4.3700595
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2550 18867.605 269.38371 0 3763.3847 -5.673697
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2600 17024.852 610.68855 0 3763.4389 6.2927269
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2650 18723.802 296.52976 0 3763.9005 2.4475504
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2700 19752.355 105.40597 0 3763.2494 -0.38635488
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2750 19524.414 147.78984 0 3763.4221 -1.5733395
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2800 17840.968 459.3254 0 3763.2085 29.661669
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2850 18887.52 265.43414 0 3763.1231 3.7534553
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2900 20160.325 29.79531 0 3763.1888 2.8076367
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2950 17931.673 442.25832 0 3762.9386 4.1038365
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3000 19003.992 243.57426 0 3762.832 3.5213285
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3050 18907.933 261.70341 0 3763.1725 6.1845639
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3100 19086.668 229.05632 0 3763.6245 -1.7059047
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3150 19524.328 148.10446 0 3763.7208 -13.257029
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3200 19888.015 80.720451 0 3763.6863 -5.9850932
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3250 18329.653 367.80596 0 3762.1862 2.5356842
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3300 17774.857 472.07926 0 3763.7194 26.05786
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3350 18586.91 322.11111 0 3764.1316 5.7227572
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3400 18142.722 404.27409 0 3764.0373 22.972948
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3450 19641.028 126.721 0 3763.9484 4.4124099
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3500 19716.345 112.83226 0 3764.0073 3.0970704
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3550 19750.966 106.4596 0 3764.0458 -1.2020093
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3600 19385.115 174.22116 0 3764.0572 -0.30312978
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3650 19806.188 96.296016 0 3764.1086 1.3884533
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3700 19632.503 128.4744 0 3764.1231 5.4783086
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3750 19984.029 63.34637 0 3764.0924 -7.6169503
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3800 19391.726 173.11834 0 3764.1788 -5.5199774
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3850 19701.864 115.6328 0 3764.1262 -4.613059
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3900 19071.277 232.53842 0 3764.2563 0.60414949
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3950 19543.806 144.70463 0 3763.9279 3.9673805
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4000 17072.153 601.63639 0 3763.1462 14.038181
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4050 19472.634 157.9704 0 3764.0138 0.075484598
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4100 19458.162 160.55562 0 3763.919 1.7856979
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4150 19028.89 239.83121 0 3763.6997 11.420854
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4200 20109.582 39.912078 0 3763.9088 -2.4825779
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4250 19501.856 151.85318 0 3763.308 4.4374703
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4300 19953.632 68.83941 0 3763.9565 -1.9144758
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4350 19109.358 225.03756 0 3763.8075 0.43487388
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4400 19762.511 104.29295 0 3764.0171 2.7984598
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4450 19722.718 111.70804 0 3764.0632 2.2845927
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4500 19915.846 75.911584 0 3764.0312 4.1625614
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4550 19884.847 81.607953 0 3763.987 2.0252211
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4600 18612.632 317.21746 0 3764.0011 5.1726513
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4650 19078.336 230.90268 0 3763.9279 5.205472
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4700 19715.75 112.95427 0 3764.019 4.3237781
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4750 19742.684 107.93515 0 3763.9878 2.1485577
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4800 19197.053 208.91261 0 3763.9225 -2.943785
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4850 19760.387 104.71117 0 3764.0421 -4.0934577
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4900 17998.47 431.02848 0 3764.0784 13.811824
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4950 19604.398 133.53703 0 3763.9811 -5.5636088
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5000 19232.029 202.51843 0 3764.0053 -1.8269075
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5050 19715.235 112.97181 0 3763.9412 1.7390053
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5100 19398.744 171.53062 0 3763.8906 3.3491974
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5150 19314.84 187.15985 0 3763.982 2.8628327
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5200 19694.326 116.88381 0 3763.9813 0.87055141
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5250 19863.902 85.505146 0 3764.0056 -0.59127781
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5300 18854.279 272.69199 0 3764.2251 0.97585642
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5350 20102.125 41.375281 0 3763.9911 3.4442258
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5400 18613.294 317.12781 0 3764.0342 9.5393349
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5450 19559.083 141.5345 0 3763.5869 3.6962703
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5500 17569.068 510.18672 0 3763.7179 13.24936
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5550 19270.914 194.90196 0 3763.5898 3.8986118
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5600 19498.122 153.15583 0 3763.9191 -3.4776966
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5650 19777.463 101.36242 0 3763.8555 -11.848632
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5700 19084.468 229.69625 0 3763.8569 1.2585904
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5750 18724.734 296.2904 0 3763.8337 2.6582121
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5800 19386.427 173.81408 0 3763.8932 4.2211994
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5850 19803.648 96.837994 0 3764.1802 1.3140639
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5900 19673.781 120.82275 0 3764.1155 -2.5154465
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5950 19736.953 109.09143 0 3764.0827 -2.2181212
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6000 19790.274 99.158109 0 3764.0237 -3.68098
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6050 19545.34 144.53706 0 3764.0444 0.39182955
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6100 17986.935 433.2002 0 3764.114 10.030916
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6150 19723.117 111.58597 0 3764.015 2.7481914
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6200 19196.262 209.2757 0 3764.139 -4.1838898
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6250 19595.664 135.40327 0 3764.2299 -4.9572417
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6300 20066.143 48.26479 0 3764.2173 -2.0440702
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6350 19658.915 123.66551 0 3764.2054 6.3983302
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6400 16099.375 783.30808 0 3764.6738 10.626182
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6450 18777.763 287.09552 0 3764.4591 -4.455207
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6500 16707.737 670.37041 0 3764.3958 13.941367
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6550 19762.607 104.62762 0 3764.3696 0.16306805
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6600 19257.046 198.21098 0 3764.3305 -5.4407238
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6650 19832.195 91.712241 0 3764.3409 -1.9458256
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6700 19850.998 88.250674 0 3764.3614 5.8183659
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6750 19413.067 169.26039 0 3764.2728 6.1295075
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6800 19765.494 103.96165 0 3764.2383 -3.7688435
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6850 16858.457 642.54223 0 3764.4787 4.5079169
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6900 19982.921 63.847652 0 3764.3885 -9.1345046
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6950 19913.352 76.606013 0 3764.2639 -2.5724183
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7000 19224.043 204.40946 0 3764.4174 8.8267535
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7050 19611.945 132.75353 0 3764.5952 -1.2121033
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7100 18439.385 350.13652 0 3764.8375 -10.124288
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7150 19682.442 120.04202 0 3764.9386 -3.6256683
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7200 19422.224 168.10408 0 3764.8122 0.82487728
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7250 18329.588 370.25204 0 3764.6202 11.648525
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7300 19708.59 114.99145 0 3764.7304 0.046523759
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7350 19816.323 95.213196 0 3764.9026 -0.47763944
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7400 17665.439 493.59617 0 3764.9737 -0.91038002
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7450 19566.729 141.55672 0 3765.0251 -5.4595222
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7500 19814.753 95.678399 0 3765.077 2.7766353
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7550 18372.821 362.40112 0 3764.7753 14.250033
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7600 19501.443 153.75428 0 3765.1326 7.1710143
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7650 19668.707 122.7639 0 3765.117 -7.9237216
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7700 19679.165 120.74844 0 3765.0382 -2.2087708
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7750 19318.592 187.36213 0 3764.8791 5.2470406
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7800 18421.715 352.99021 0 3764.419 9.1913905
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7850 18895.708 265.3653 0 3764.5705 5.549395
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7900 19577.99 139.06024 0 3764.614 -9.4076317
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7950 19740.609 109.09893 0 3764.7672 -9.8961255
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8000 18940.832 256.98999 0 3764.5514 3.9687427
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8050 18969.072 252.07733 0 3764.8685 -4.0865115
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8100 18105.878 411.85769 0 3764.798 6.9985575
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8150 17720.026 483.41227 0 3764.8985 -9.9691828
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8200 19228.141 204.22365 0 3764.9906 4.5129102
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8250 18208.089 392.95005 0 3764.8183 -1.1095191
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8300 17975.092 435.94429 0 3764.665 17.753982
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8350 18763.356 290.24792 0 3764.9434 2.4934075
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8400 20081.591 46.079041 0 3764.8922 -1.2146918
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8450 19112.458 225.50295 0 3764.847 -4.35039
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8500 19307.507 189.3956 0 3764.86 5.0874862
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8550 19181.088 212.75782 0 3764.8111 0.25341129
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8600 18801.701 282.9206 0 3764.7171 -11.907333
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8650 18881.312 268.25685 0 3764.7961 7.0176888
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8700 15686.277 860.48983 0 3765.356 21.424289
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8750 18618.866 316.47733 0 3764.4154 -4.6552691
|
||
|
|
8800 18339.56 368.23406 0 3764.4489 2.6401219
|
||
|
|
8850 19445.679 163.71793 0 3764.7697 -2.4895575
|
||
|
|
8900 19121.794 223.5113 0 3764.5842 -5.0630299
|
||
|
|
8950 14402.118 1099.2335 0 3766.2923 -7.4933486
|
||
|
|
9000 19175.071 213.69795 0 3764.637 -5.6657242
|
||
|
|
9050 19412.386 169.60603 0 3764.4924 -12.723782
|
||
|
|
9100 18455.972 346.68851 0 3764.4611 9.1721288
|
||
|
|
9150 19954.848 69.041959 0 3764.3841 -0.91356236
|
||
|
|
9200 19613.768 132.03036 0 3764.2097 4.9013519
|
||
|
|
9250 15254.687 939.82439 0 3764.7665 11.510878
|
||
|
|
9300 19048.696 236.62627 0 3764.1625 0.67464829
|
||
|
|
9350 18952.271 254.3769 0 3764.0568 8.2625973
|
||
|
|
9400 17082.985 600.49483 0 3764.0105 -9.9046787
|
||
|
|
9450 16757.345 660.90075 0 3764.1128 21.116304
|
||
|
|
9500 19841.884 89.284407 0 3763.7073 -0.64193305
|
||
|
|
9550 19304.212 189.00596 0 3763.86 -12.873723
|
||
|
|
9600 16227.696 759.23524 0 3764.3641 11.721944
|
||
|
|
9650 17820.924 463.01451 0 3763.1857 3.9496789
|
||
|
|
9700 19354.393 179.78068 0 3763.9275 -2.6872013
|
||
|
|
9750 13935.985 1183.7739 0 3764.5119 10.647433
|
||
|
|
9800 19587.907 136.31855 0 3763.7087 5.5549859
|
||
|
|
9850 19080.946 230.80379 0 3764.3124 -4.0577518
|
||
|
|
9900 19455.883 161.42232 0 3764.3637 -1.6117009
|
||
|
|
9950 18749.317 292.29982 0 3764.3955 3.9849608
|
||
|
|
10000 18721.798 297.49023 0 3764.4899 1.6710415
|
||
|
|
Loop time of 3.89194 on 4 procs for 10000 steps with 81 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 0.0295593 (0.7595)
|
||
|
|
Neigh time (%) = 0.0209811 (0.539092)
|
||
|
|
Comm time (%) = 0.258437 (6.6403)
|
||
|
|
Outpt time (%) = 0.0221968 (0.570326)
|
||
|
|
Other time (%) = 3.56077 (91.4908)
|
||
|
|
|
||
|
|
Nlocal: 20.25 ave 36 max 0 min
|
||
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||
|
|
Nghost: 16 ave 33 max 2 min
|
||
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||
|
|
Neighs: 162.75 ave 371 max 0 min
|
||
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 651
|
||
|
|
Ave neighs/atom = 8.03704
|
||
|
|
Neighbor list builds = 993
|
||
|
|
Dangerous builds = 949
|