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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2 by 2 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 = 2.79445 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 0.0567175 on 4 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.0264016 (46.5494)
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Bond time (%) = 0.00241357 (4.25543)
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Neigh time (%) = 0.0048123 (8.48469)
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Comm time (%) = 0.0124914 (22.0239)
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Outpt time (%) = 0.000479639 (0.845663)
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Other time (%) = 0.0101189 (17.8409)
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Nlocal: 300 ave 305 max 292 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Nghost: 100.25 ave 108 max 93 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Neighs: 784 ave 815 max 739 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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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 = 2.79445 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 -1.9727852 0.0586182 -1.464542 1.9980664
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2000 0.46082446 -1.977605 0.057039794 -1.4601247 1.726013
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3000 0.45 -2.0006402 0.05562923 -1.495386 1.511225
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4000 0.4623338 -2.0091993 0.059138048 -1.4881127 1.3542907
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5000 0.45 -2.0395585 0.061066034 -1.5288674 1.1830193
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6000 0.45905159 -2.0634848 0.058991931 -1.5458239 1.1082099
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7000 0.45 -2.0508705 0.061559594 -1.5396859 1.2020831
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8000 0.44666556 -2.0397402 0.066632486 -1.5268144 1.2612013
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9000 0.45034184 -2.03446 0.064174681 -1.5203188 1.1644088
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10000 0.44920732 -2.0856804 0.059525789 -1.5773216 0.93583471
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11000 0.45896474 -2.063989 0.064678373 -1.5407284 1.0732096
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12000 0.45848122 -2.0752398 0.061533665 -1.555607 1.0281395
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13000 0.46738009 -2.0629007 0.067132245 -1.5287778 0.96711354
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14000 0.44988856 -2.062354 0.062693783 -1.5501466 1.0123189
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15000 0.45098377 -2.072531 0.051120563 -1.5708025 0.97044948
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16000 0.45 -2.1017479 0.064909547 -1.5872134 0.90299146
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17000 0.4552102 -2.0765865 0.056648474 -1.5651072 0.91280438
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18000 0.44824933 -2.0828037 0.058978706 -1.5759492 0.92795752
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19000 0.44079166 -2.0556475 0.059088524 -1.5561347 1.1454216
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20000 0.44463382 -2.0859907 0.057486911 -1.5842405 0.92599126
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21000 0.44406551 -2.0826296 0.056776522 -1.5821577 0.99925665
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22000 0.44911834 -2.0711967 0.059641892 -1.5628107 0.95834342
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23000 0.43655144 -2.0909928 0.062696368 -1.5921088 0.91119509
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24000 0.44867934 -2.1018259 0.055592487 -1.597928 0.76348634
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25000 0.45260844 -2.0937068 0.059149636 -1.5823259 0.89135412
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26000 0.44898273 -2.1016995 0.066566046 -1.5865249 0.74284381
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27000 0.43221936 -2.084773 0.062900549 -1.5900132 0.87821534
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28000 0.46292457 -2.0965745 0.055816359 -1.5782193 0.74158202
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29000 0.45 -2.1306418 0.063790424 -1.6172264 0.53967764
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30000 0.44871717 -2.0907319 0.055486729 -1.586902 0.99873528
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31000 0.46125755 -2.0755203 0.056517719 -1.5581294 0.9347469
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32000 0.45941056 -2.0914092 0.057505763 -1.5748757 0.89468013
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33000 0.46026614 -2.0984679 0.056646234 -1.5819391 0.80740251
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34000 0.46916633 -2.1193229 0.054211886 -1.5963356 0.61039936
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35000 0.43884901 -2.0922975 0.061924634 -1.5918896 0.79377862
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36000 0.43947177 -2.0909805 0.053228588 -1.5986464 0.90484301
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37000 0.45414812 -2.1030789 0.055686423 -1.5936228 0.87060399
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38000 0.44280127 -2.0908535 0.058003408 -1.5904178 0.8046892
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39000 0.45516585 -2.1008067 0.058183565 -1.5878366 0.6089312
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40000 0.43067796 -2.0848319 0.062869447 -1.5916434 0.74412702
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41000 0.44165418 -2.1259603 0.064019775 -1.6206544 0.6221064
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42000 0.43982239 -2.1055547 0.064067567 -1.6020312 0.62130789
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43000 0.46586098 -2.1382757 0.05819116 -1.6146118 0.54791918
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44000 0.45469796 -2.1328327 0.066699087 -1.6118146 0.52752596
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45000 0.45358824 -2.1251041 0.063138554 -1.6087553 0.64714368
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46000 0.44191865 -2.1041137 0.059520035 -1.6030433 0.62417966
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47000 0.45804456 -2.1075048 0.066124313 -1.5837176 0.82334648
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48000 0.45700413 -2.1298865 0.065741607 -1.6075216 0.58174639
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49000 0.45842123 -2.1362735 0.056849019 -1.6213852 0.51934277
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50000 0.44239274 -2.1182037 0.053635135 -1.6225444 0.59636555
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51000 0.45869721 -2.1176213 0.059785615 -1.5995207 0.62467419
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52000 0.45 -2.1136347 0.062713868 -1.6012959 0.71773796
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53000 0.44480469 -2.1070829 0.061995737 -1.6006531 0.72790523
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54000 0.45834924 -2.1352139 0.056517736 -1.6207289 0.64257865
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55000 0.44776128 -2.1167768 0.051321782 -1.6180669 0.52184371
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56000 0.46087785 -2.1186123 0.059414538 -1.598704 0.72628855
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57000 0.44514743 -2.1107461 0.062138072 -1.6038315 0.68847034
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58000 0.44897344 -2.1218568 0.056966905 -1.6162906 0.66787759
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59000 0.43532599 -2.1262526 0.062848971 -1.6284404 0.61398862
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60000 0.44623012 -2.105934 0.05919675 -1.600879 0.73556885
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Loop time of 4.54773 on 4 procs for 60000 steps with 1200 atoms
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Pair time (%) = 2.35982 (51.89)
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Bond time (%) = 0.144139 (3.16948)
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Neigh time (%) = 0.498476 (10.961)
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Comm time (%) = 0.923059 (20.2971)
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Outpt time (%) = 0.0965258 (2.1225)
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Other time (%) = 0.525711 (11.5599)
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Nlocal: 300 ave 320 max 287 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Nghost: 218.75 ave 232 max 205 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 2461 ave 2617 max 2321 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 9844
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Ave neighs/atom = 8.20333
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4879
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Dangerous builds = 0
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