forked from lijiext/lammps
206 lines
8.8 KiB
Groff
206 lines
8.8 KiB
Groff
LAMMPS (10 Jan 2012)
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# 2d micelle simulation
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dimension 2
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neighbor 0.3 bin
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neigh_modify delay 5
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atom_style bond
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# Soft potential push-off
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read_data data.micelle
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1 = max bonds/atom
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orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
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1 by 1 by 1 MPI processor grid
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1200 atoms
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300 bonds
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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special_bonds fene
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2 = max # of 1-2 neighbors
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2 = max # of special neighbors
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pair_style soft 1.12246
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pair_coeff * * 0.0 1.12246
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bond_style harmonic
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bond_coeff 1 50.0 0.75
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velocity all create 0.45 2349852
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variable prefactor equal ramp(1.0,20.0)
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fix 1 all nve
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fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
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fix 3 all adapt 1 pair soft a * * v_prefactor
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fix 4 all enforce2d
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thermo 50
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run 1000
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Memory usage per processor = 2.47141 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
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50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
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100 0.45 0.73046745 0.054836584 1.234929 2.3196516
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150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
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200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
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250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
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300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
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350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
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400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
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450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
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500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
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550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
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600 0.45 0.58193041 0.088386617 1.119942 5.131481
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650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
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700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
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750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
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800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
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850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
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900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
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950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
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1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
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Loop time of 0.163739 on 1 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.104032 (63.5352)
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Bond time (%) = 0.00943089 (5.75971)
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Neigh time (%) = 0.0185628 (11.3368)
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Comm time (%) = 0.00374722 (2.28854)
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Outpt time (%) = 0.000244856 (0.14954)
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Other time (%) = 0.0277214 (16.9302)
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Nlocal: 1200 ave 1200 max 1200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 195 ave 195 max 195 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3136 ave 3136 max 3136 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3136
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Ave neighs/atom = 2.61333
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Ave special neighs/atom = 0.5
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Neighbor list builds = 92
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Dangerous builds = 0
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unfix 3
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# Main run
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pair_style lj/cut 2.5
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# solvent/head - full-size and long-range
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pair_coeff 1 1 1.0 1.0 2.5
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pair_coeff 2 2 1.0 1.0 2.5
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pair_coeff 1 2 1.0 1.0 2.5
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# tail/tail - size-averaged and long-range
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pair_coeff 3 3 1.0 0.75 2.5
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pair_coeff 4 4 1.0 0.50 2.5
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pair_coeff 3 4 1.0 0.67 2.5
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# solvent/tail - full-size and repulsive
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pair_coeff 1 3 1.0 1.0 1.12246
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pair_coeff 1 4 1.0 1.0 1.12246
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# head/tail - size-averaged and repulsive
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pair_coeff 2 3 1.0 0.88 1.12246
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pair_coeff 2 4 1.0 0.75 1.12246
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thermo 1000
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dump 1 all atom 500 dump.micelle
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reset_timestep 0
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run 60000
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Memory usage per processor = 2.62399 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
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1000 0.45 -1.9727748 0.058613381 -1.4645364 1.9980607
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2000 0.45568658 -2.0037656 0.074778215 -1.4736806 1.6979005
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3000 0.43671047 -2.0101721 0.066612232 -1.5072134 1.3631017
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4000 0.45419638 -2.0139494 0.064399825 -1.4957317 1.3952686
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5000 0.45368357 -2.0268297 0.065024202 -1.5085 1.3128018
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6000 0.44241657 -2.0508715 0.065291859 -1.5435318 1.1631984
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7000 0.44036478 -2.0343729 0.066010146 -1.5283649 1.3395296
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8000 0.45870389 -2.0491085 0.064635438 -1.5261514 1.1153148
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9000 0.45 -2.0737557 0.070248782 -1.5538819 1.0579445
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10000 0.46139552 -2.0614311 0.054305268 -1.5461148 1.040611
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11000 0.44754946 -2.0536429 0.0571427 -1.5493237 1.170479
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12000 0.43858048 -2.0504687 0.061823314 -1.5504304 1.2423332
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13000 0.46060343 -2.0809383 0.062536551 -1.5581822 0.99462586
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14000 0.46550804 -2.068068 0.059087308 -1.5438606 1.0492141
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15000 0.4579624 -2.0768414 0.064313259 -1.5549474 0.83362407
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16000 0.44360024 -2.0691464 0.065649722 -1.5602661 1.1220055
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17000 0.44503208 -2.09618 0.063717133 -1.5878016 0.98900539
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18000 0.461234 -2.0784927 0.057483485 -1.5601596 0.80401226
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19000 0.44546608 -2.090735 0.061518829 -1.5841213 0.76355309
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20000 0.44633986 -2.0927653 0.062315089 -1.5844823 0.83608229
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21000 0.450372 -2.0755249 0.053057162 -1.5724711 0.86811182
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22000 0.44345039 -2.0858484 0.061536473 -1.5812311 0.92966531
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23000 0.45 -2.063928 0.055870989 -1.558432 1.0935065
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24000 0.45329768 -2.0734293 0.060520515 -1.5599888 1.0461956
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25000 0.45681319 -2.0872139 0.067350615 -1.5634308 0.85836474
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26000 0.44583013 -2.0743622 0.059876855 -1.5690267 0.97050732
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27000 0.44808108 -2.0876059 0.070652406 -1.5692458 0.86892607
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28000 0.44385833 -2.0962374 0.060999392 -1.5917496 0.72973926
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29000 0.44956166 -2.0991557 0.063446674 -1.586522 0.69730962
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30000 0.45705136 -2.1080785 0.063316064 -1.588092 0.67479754
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31000 0.46482099 -2.0970514 0.05740009 -1.5752176 0.81521862
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32000 0.45364967 -2.0971667 0.052600611 -1.5912945 0.78898109
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33000 0.45385702 -2.0887209 0.054779495 -1.5804626 0.91662113
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34000 0.43708562 -2.0882541 0.065272457 -1.5862602 0.74846999
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35000 0.46011213 -2.105422 0.06543394 -1.5802594 0.79254265
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36000 0.43836246 -2.1030463 0.055383361 -1.6096658 0.81971531
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37000 0.44491302 -2.1165092 0.061213159 -1.6107538 0.72827756
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38000 0.44411182 -2.0967838 0.07024247 -1.5827996 0.62405192
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39000 0.4652381 -2.1072257 0.060295721 -1.5820796 0.72242433
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40000 0.4330116 -2.0975339 0.052804789 -1.6120784 0.88172486
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41000 0.46563679 -2.1136635 0.056632893 -1.5917818 0.76149098
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42000 0.43103564 -2.0993028 0.065196562 -1.6034298 0.61042397
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43000 0.44462993 -2.1079126 0.05608375 -1.6075695 0.73672778
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44000 0.45425384 -2.1223201 0.060482945 -1.6079619 0.71258088
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45000 0.44110675 -2.1200786 0.061448277 -1.6178912 0.74411683
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46000 0.4378992 -2.1108872 0.059602813 -1.6137501 0.72798368
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47000 0.44583384 -2.1069635 0.0600688 -1.6014324 0.72077491
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48000 0.44302348 -2.1081347 0.057510566 -1.6079698 0.8069197
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49000 0.44419128 -2.1181433 0.063504044 -1.6108181 0.67517074
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50000 0.45390413 -2.1092822 0.059857025 -1.5958993 0.62284507
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51000 0.44109908 -2.0904088 0.069414676 -1.5802627 0.90667788
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52000 0.44966512 -2.1139717 0.054713676 -1.6099676 0.57131384
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53000 0.45254608 -2.1325691 0.065566583 -1.6148336 0.65040311
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54000 0.45399241 -2.1211047 0.064668702 -1.6028219 0.6967839
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55000 0.45065271 -2.1197256 0.059831839 -1.6096166 0.72432124
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56000 0.44944902 -2.1127808 0.066363238 -1.5973431 0.74175523
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57000 0.46434143 -2.1326736 0.058493135 -1.6102259 0.63248335
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58000 0.45747759 -2.1262076 0.063397292 -1.605714 0.50174168
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59000 0.46484128 -2.1322565 0.059584755 -1.6082178 0.56928364
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60000 0.46462811 -2.1338631 0.062672867 -1.6069493 0.66404612
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Loop time of 13.6587 on 1 procs for 60000 steps with 1200 atoms
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Pair time (%) = 9.19082 (67.2892)
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Bond time (%) = 0.559916 (4.09934)
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Neigh time (%) = 1.90328 (13.9346)
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Comm time (%) = 0.3128 (2.29012)
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Outpt time (%) = 0.111663 (0.817525)
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Other time (%) = 1.58021 (11.5692)
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Nlocal: 1200 ave 1200 max 1200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 385 ave 385 max 385 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9701 ave 9701 max 9701 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9701
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Ave neighs/atom = 8.08417
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4896
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Dangerous builds = 0
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