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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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 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 = 2.07665 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 0.451741 on 4 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.055 (12.1751)
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Bond time (%) = 0.0054844 (1.21406)
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Neigh time (%) = 0.00761467 (1.68563)
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Comm time (%) = 0.312935 (69.273)
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Outpt time (%) = 0.00906777 (2.0073)
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Other time (%) = 0.0616394 (13.6449)
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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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# 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 = 2.08829 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 -1.9727838 0.058618121 -1.4645407 1.9980741
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2000 0.45 -2.0008971 0.06046133 -1.4908107 1.7505633
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3000 0.46857989 -2.0062096 0.062600297 -1.4754199 1.4580464
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4000 0.46655193 -2.0452235 0.063633136 -1.5154273 1.2266944
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5000 0.44844443 -2.0305619 0.061707001 -1.5207842 1.2735298
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6000 0.45 -2.0580878 0.062213978 -1.5462488 1.0224016
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7000 0.4476022 -2.0378426 0.054638368 -1.535975 1.1284476
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8000 0.4468407 -2.0267685 0.06891916 -1.511381 1.3309425
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9000 0.45741983 -2.0597667 0.060064672 -1.5426633 1.0676372
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10000 0.45865753 -2.0646248 0.063101783 -1.5432477 1.0898972
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11000 0.4544539 -2.0523068 0.052930956 -1.5453006 1.0855721
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12000 0.4495638 -2.0587133 0.058599459 -1.5509247 1.0857171
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13000 0.46433272 -2.090385 0.059665091 -1.5667742 0.97090005
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14000 0.44532862 -2.0655988 0.059393868 -1.5612474 1.1164806
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15000 0.45523926 -2.0718246 0.056724666 -1.56024 1.0877035
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16000 0.46244762 -2.0767037 0.064385121 -1.5502564 0.98812624
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17000 0.46314908 -2.0857805 0.067070535 -1.5559468 0.94844275
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18000 0.45 -2.1004858 0.062440373 -1.5884204 0.7444894
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19000 0.45461444 -2.0745504 0.065328927 -1.5549859 0.9810655
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20000 0.43132218 -2.0810153 0.063878005 -1.5861745 1.0115249
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21000 0.45278155 -2.0976147 0.061040123 -1.5841704 0.87450921
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22000 0.4413178 -2.0849706 0.05514809 -1.5888725 0.86794005
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23000 0.4514062 -2.0698222 0.061531604 -1.5572605 1.0659691
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24000 0.44685643 -2.0970941 0.057566091 -1.593044 0.88412737
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25000 0.45304563 -2.1059193 0.067469611 -1.5857816 0.75590379
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26000 0.43665864 -2.0781503 0.060302863 -1.5815527 1.0518426
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27000 0.439842 -2.0820662 0.055355535 -1.5872352 1.02679
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28000 0.45421836 -2.0958012 0.068552595 -1.5734087 0.93876409
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29000 0.46710017 -2.0981517 0.054218079 -1.5772227 0.89764204
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30000 0.43140661 -2.0930753 0.05639766 -1.6056305 0.75868765
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31000 0.46278553 -2.1008921 0.05712374 -1.5813685 0.82007867
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32000 0.46400002 -2.1263545 0.063574225 -1.599167 0.67935923
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33000 0.43939072 -2.0940879 0.061376643 -1.5936867 0.78873715
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34000 0.45175636 -2.1132311 0.062639359 -1.5992119 0.71670369
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35000 0.44545357 -2.113453 0.065502953 -1.6028677 0.77337903
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36000 0.43878041 -2.1101296 0.067575973 -1.6041389 0.5702654
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37000 0.45726864 -2.0963464 0.063544674 -1.5759142 0.77408424
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38000 0.46058278 -2.0960925 0.060468593 -1.5754249 0.91253803
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39000 0.43612306 -2.088217 0.061585534 -1.5908718 0.80977481
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40000 0.45643431 -2.1078785 0.061223384 -1.5906012 0.90050763
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41000 0.45499013 -2.097803 0.060801097 -1.5823909 0.7724239
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42000 0.44008414 -2.1073806 0.059385138 -1.6082781 0.76677042
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43000 0.46520882 -2.1288778 0.053657089 -1.6103996 0.57206053
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44000 0.44575963 -2.0863972 0.055762678 -1.5852464 0.92852911
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45000 0.44272361 -2.1039527 0.05307631 -1.6085217 0.76464969
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46000 0.44274241 -2.100733 0.065427251 -1.5929323 0.74550533
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47000 0.44675956 -2.1111981 0.06130925 -1.6035016 0.72023447
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48000 0.46850415 -2.1097324 0.052877281 -1.5887414 0.5836148
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49000 0.46175146 -2.1056078 0.052122205 -1.5921189 0.73350989
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50000 0.46143089 -2.0950096 0.05966393 -1.5742993 0.79335455
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51000 0.44992091 -2.1092625 0.055443473 -1.604273 0.71374923
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52000 0.44053251 -2.0903005 0.054677072 -1.595458 0.7414373
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53000 0.44967972 -2.1071504 0.057337448 -1.6005079 0.63579953
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54000 0.45717923 -2.1109235 0.055545674 -1.5985796 0.60432994
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55000 0.4672155 -2.1209866 0.051378124 -1.6027823 0.70136422
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56000 0.44691536 -2.1207875 0.058716627 -1.615528 0.72583043
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57000 0.44378225 -2.1063669 0.056356727 -1.6065978 0.61593243
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58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516
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59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174
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60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566
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Loop time of 30.5669 on 4 procs for 60000 steps with 1200 atoms
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Pair time (%) = 4.76739 (15.5966)
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Bond time (%) = 0.330764 (1.0821)
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Neigh time (%) = 0.83275 (2.72435)
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Comm time (%) = 20.1822 (66.0263)
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Outpt time (%) = 0.245281 (0.80244)
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Other time (%) = 4.20852 (13.7682)
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Nlocal: 300 ave 304 max 288 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 207.5 ave 213 max 199 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Neighs: 2404.5 ave 2529 max 2304 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Total # of neighbors = 9618
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Ave neighs/atom = 8.015
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4886
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Dangerous builds = 0
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