forked from lijiext/lammps
201 lines
8.7 KiB
Groff
201 lines
8.7 KiB
Groff
LAMMPS (21 May 2008)
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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 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 0 1 1
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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 * * 1.0 20.0 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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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 enforce2d
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thermo 50
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run 1000
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Memory usage per processor = 1.84502 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 0.300502 on 1 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.202995 (67.5518)
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Bond time (%) = 0.0206611 (6.87553)
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Neigh time (%) = 0.0275362 (9.16338)
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Comm time (%) = 0.00611711 (2.03563)
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Outpt time (%) = 0.000581026 (0.193352)
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Other time (%) = 0.0426121 (14.1803)
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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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# 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 = 1.8908 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 -1.9727615 0.058604601 -1.4645319 1.9982028
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2000 0.43716482 -1.9789902 0.064175291 -1.4780144 1.8178005
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3000 0.4652974 -2.0238585 0.067406181 -1.4915426 1.5369016
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4000 0.4450276 -2.0120252 0.05904261 -1.5083259 1.4795779
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5000 0.44249516 -2.0326528 0.06825332 -1.5222731 1.3463285
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6000 0.44359067 -2.0236106 0.05661929 -1.5237703 1.2336671
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7000 0.44829871 -2.053872 0.064049461 -1.5418974 1.2077943
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8000 0.43835338 -2.0295717 0.063594195 -1.5279894 1.2702884
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9000 0.46137509 -2.0331381 0.057420617 -1.5147269 1.293388
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10000 0.45864575 -2.0647458 0.061160344 -1.5453219 1.091648
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11000 0.43028298 -2.0528287 0.065356685 -1.5575476 1.0832846
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12000 0.43770429 -2.0600447 0.06341501 -1.5592902 1.0777045
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13000 0.46155652 -2.0506356 0.056176366 -1.5332873 1.2535564
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14000 0.45157492 -2.0609489 0.061187063 -1.5485632 1.0797813
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15000 0.46860396 -2.0810829 0.05900275 -1.5538667 1.0154193
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16000 0.44657573 -2.0585991 0.064727245 -1.5476683 0.98186948
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17000 0.43577692 -2.085853 0.064116312 -1.5863229 1.1138878
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18000 0.45579186 -2.0928391 0.052663191 -1.5847639 0.77972989
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19000 0.4638413 -2.1035558 0.05809772 -1.5820034 0.86184682
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20000 0.44419341 -2.0904971 0.062276482 -1.5843973 0.71988805
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21000 0.45600607 -2.097995 0.059849246 -1.5825197 0.78614854
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22000 0.45943121 -2.1073469 0.061572162 -1.5867264 0.9111383
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23000 0.45 -2.1088733 0.057406786 -1.6018415 0.68127639
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24000 0.45200935 -2.0902016 0.065206229 -1.5733627 0.99578038
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25000 0.45559026 -2.1000506 0.057458439 -1.5873816 0.76154574
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26000 0.46839853 -2.1048288 0.056806361 -1.5800142 0.72250339
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27000 0.45 -2.1126221 0.053370375 -1.6096267 0.78695915
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28000 0.43926352 -2.0999927 0.060587004 -1.6005082 0.90396399
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29000 0.44741081 -2.1167559 0.062267017 -1.6074509 0.72496134
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30000 0.46565548 -2.1194308 0.057631518 -1.5965319 0.73222696
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31000 0.46058458 -2.1102085 0.059770604 -1.5902371 0.79790524
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32000 0.45349363 -2.1192242 0.064718489 -1.60139 0.68868895
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33000 0.43945922 -2.1211684 0.056117328 -1.6259581 0.6127229
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34000 0.45789468 -2.111049 0.054210912 -1.599325 0.66682436
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35000 0.455467 -2.1261824 0.06685345 -1.6042415 0.54820231
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36000 0.46511205 -2.1208942 0.058276998 -1.5978928 0.59296374
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37000 0.44640964 -2.1143213 0.057944638 -1.610339 0.77242592
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38000 0.44596116 -2.0946988 0.062196767 -1.5869125 0.85606153
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39000 0.45745534 -2.1044294 0.054075498 -1.5932798 0.7490514
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40000 0.46774599 -2.1141735 0.055820661 -1.5909966 0.68263873
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41000 0.45209942 -2.1154203 0.069314198 -1.5943835 0.6331387
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42000 0.44276955 -2.115384 0.063045461 -1.6099379 0.65679589
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43000 0.44312295 -2.1028092 0.051688553 -1.608367 0.64527919
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44000 0.44136077 -2.1121431 0.06255545 -1.6085947 0.64301583
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45000 0.45549493 -2.1256992 0.054358465 -1.6162254 0.65053568
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46000 0.44968532 -2.1025103 0.064024111 -1.5891756 0.69878466
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47000 0.45751017 -2.1003604 0.054572612 -1.5886589 0.73343046
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48000 0.46590931 -2.1166285 0.052436194 -1.5986713 0.73090893
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49000 0.45210574 -2.1253492 0.058665633 -1.6149546 0.54736011
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50000 0.43629064 -2.1279448 0.069771465 -1.6222463 0.54429106
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51000 0.46639828 -2.1138965 0.061298663 -1.5865882 0.64577651
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52000 0.43831593 -2.1123621 0.057043795 -1.6173676 0.74662964
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53000 0.43501137 -2.1127324 0.075592639 -1.6024909 0.80359868
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54000 0.45696335 -2.1226029 0.062928151 -1.6030923 0.64671682
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55000 0.43593702 -2.127708 0.064441586 -1.6276927 0.62960269
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56000 0.44913808 -2.1093471 0.055492835 -1.6050905 0.85024228
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57000 0.44265459 -2.103588 0.054688319 -1.606614 0.71936833
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58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833
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59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773
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60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735
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Loop time of 25.3203 on 1 procs for 60000 steps with 1200 atoms
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Pair time (%) = 17.7009 (69.908)
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Bond time (%) = 1.21589 (4.80203)
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Neigh time (%) = 3.06021 (12.086)
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Comm time (%) = 0.564598 (2.22982)
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Outpt time (%) = 0.203498 (0.803696)
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Other time (%) = 2.5752 (10.1705)
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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: 425 ave 425 max 425 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9874 ave 9874 max 9874 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9874
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Ave neighs/atom = 8.22833
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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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