forked from lijiext/lammps
206 lines
8.8 KiB
Groff
206 lines
8.8 KiB
Groff
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LAMMPS (27 Mar 2011)
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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 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 1.0+elapsed*(20.0-1.0)/1000
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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 0.100452 on 4 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.0498564 (49.6318)
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Bond time (%) = 0.0050841 (5.0612)
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Neigh time (%) = 0.00650609 (6.47678)
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Comm time (%) = 0.0233545 (23.2493)
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Outpt time (%) = 0.000514746 (0.512427)
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Other time (%) = 0.0151367 (15.0685)
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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 -1.9727835 0.05861666 -1.4645418 1.9980702
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2000 0.46517822 -1.9780359 0.067948374 -1.445297 1.6965722
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3000 0.44442239 -2.0071128 0.06120835 -1.5018524 1.5222883
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4000 0.456308 -2.0153434 0.068213403 -1.4912023 1.3436315
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5000 0.45229687 -2.0329915 0.065645602 -1.5154259 1.3436126
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6000 0.46701618 -2.0356824 0.058021883 -1.5110335 1.2118104
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7000 0.45362932 -2.0410707 0.052825913 -1.5349935 1.2114606
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8000 0.45330066 -2.0560304 0.064359835 -1.5387477 1.1605865
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9000 0.44442449 -2.0424175 0.058181773 -1.5401815 1.3190707
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10000 0.46232512 -2.0463389 0.057161043 -1.527238 1.2070304
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11000 0.44942662 -2.0701128 0.061226132 -1.5598346 1.1178151
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12000 0.45601961 -2.0723253 0.059483024 -1.5572027 1.0316073
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13000 0.45362657 -2.0630142 0.060128442 -1.5496372 0.9455288
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14000 0.43808761 -2.0810282 0.059128884 -1.5841768 0.81637225
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15000 0.45358991 -2.0708073 0.059724848 -1.5578706 0.97357454
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16000 0.44935223 -2.0692994 0.051726351 -1.5685953 1.0546408
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17000 0.45483699 -2.0843859 0.064229583 -1.5656983 1.0315804
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18000 0.45321723 -2.0971259 0.062856742 -1.5814296 0.8064773
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19000 0.44605522 -2.0879682 0.053946638 -1.5883381 0.90406663
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20000 0.43883059 -2.0866775 0.065276391 -1.5829362 0.85370633
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21000 0.45545364 -2.101552 0.062142765 -1.5843352 0.81845553
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22000 0.45522151 -2.0828807 0.067256218 -1.5607823 0.9706995
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23000 0.4650054 -2.0787018 0.059805932 -1.554278 1.0704161
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24000 0.46474788 -2.0971913 0.059949964 -1.5728808 0.84000607
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25000 0.45575402 -2.092695 0.054822549 -1.5824982 0.84453305
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26000 0.44899326 -2.0874465 0.064886311 -1.5739411 0.89968195
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27000 0.45053157 -2.0799405 0.054863749 -1.5749207 0.90453322
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28000 0.45323794 -2.0874733 0.06139382 -1.5732192 0.81255445
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29000 0.45236043 -2.0802746 0.062148229 -1.5661429 0.9286698
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30000 0.45228211 -2.0817408 0.057599616 -1.5722359 0.8828485
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31000 0.46130206 -2.0996882 0.064059349 -1.5747112 0.72706411
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32000 0.44534262 -2.1045296 0.060633126 -1.5989249 0.74293421
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33000 0.45221806 -2.0870053 0.056047653 -1.5791165 0.76379253
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34000 0.44398407 -2.1079801 0.066002834 -1.5983632 0.82114412
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35000 0.45218038 -2.1020507 0.057932117 -1.5923151 0.60323129
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36000 0.45 -2.0862438 0.06294955 -1.5736692 0.89405641
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37000 0.46461064 -2.1168858 0.059082275 -1.5935801 0.66402939
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38000 0.44611243 -2.1172658 0.064007093 -1.607518 0.60584348
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39000 0.44502953 -2.1179471 0.055025825 -1.6182626 0.7442726
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40000 0.4430766 -2.1093867 0.059208508 -1.6074708 0.72223244
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41000 0.45769603 -2.1169038 0.061091289 -1.5984979 0.67027735
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42000 0.44670519 -2.1172363 0.054443831 -1.6164595 0.63471914
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43000 0.45577636 -2.1166993 0.063751464 -1.5975513 0.69416588
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44000 0.45428732 -2.1087584 0.05642599 -1.5984236 0.68383294
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45000 0.45738702 -2.1030486 0.052726869 -1.5933159 0.7233588
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46000 0.45998025 -2.1142799 0.056695699 -1.5979873 0.58743722
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47000 0.45197287 -2.1014927 0.060987432 -1.588909 0.72101434
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48000 0.43822132 -2.1054338 0.068738038 -1.5988397 0.70635431
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49000 0.44953933 -2.097976 0.053783258 -1.5950281 0.83327442
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50000 0.43830319 -2.0898516 0.048393286 -1.6035203 0.77052441
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51000 0.43608504 -2.0999577 0.060852704 -1.6033833 0.73608027
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52000 0.4424344 -2.1028022 0.064831031 -1.5959055 0.76043239
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53000 0.44681552 -2.0834716 0.056812197 -1.5802163 0.93109587
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54000 0.44529438 -2.1224654 0.062327333 -1.6152148 0.72285005
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55000 0.44057465 -2.1137836 0.061999177 -1.611577 0.67756677
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56000 0.44316786 -2.1034592 0.055369897 -1.6052907 0.67310676
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57000 0.45412509 -2.1243503 0.063043641 -1.60756 0.57719521
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58000 0.43932103 -2.103872 0.061324794 -1.6035923 0.78396172
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59000 0.44641652 -2.107381 0.054942721 -1.6063938 0.64141771
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60000 0.45448663 -2.1393061 0.069265122 -1.6159331 0.66414458
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Loop time of 8.08898 on 4 procs for 60000 steps with 1200 atoms
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Pair time (%) = 4.24161 (52.4369)
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Bond time (%) = 0.305831 (3.78083)
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Neigh time (%) = 0.685794 (8.47812)
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Comm time (%) = 1.87783 (23.2147)
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Outpt time (%) = 0.18264 (2.25789)
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Other time (%) = 0.795272 (9.83154)
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Nlocal: 300 ave 317 max 286 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Nghost: 217.25 ave 235 max 203 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Neighs: 2408.75 ave 2478 max 2355 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Total # of neighbors = 9635
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Ave neighs/atom = 8.02917
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4884
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Dangerous builds = 0
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