forked from lijiext/lammps
201 lines
8.7 KiB
Groff
201 lines
8.7 KiB
Groff
LAMMPS (15 Jan 2010)
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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 * * 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 0.422103 on 4 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.0598437 (14.1775)
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Bond time (%) = 0.00605959 (1.43557)
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Neigh time (%) = 0.00810111 (1.91922)
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Comm time (%) = 0.28385 (67.2466)
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Outpt time (%) = 0.00778741 (1.84491)
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Other time (%) = 0.0564613 (13.3762)
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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 -1.9727849 0.058617203 -1.4645427 1.9980634
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2000 0.45093719 -1.9962717 0.070386693 -1.4753236 1.6436638
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3000 0.4544215 -2.0069479 0.068657003 -1.4842481 1.6503927
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4000 0.44839737 -2.022972 0.06540733 -1.509541 1.3968322
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5000 0.45 -2.0414494 0.057500939 -1.5343235 1.2450015
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6000 0.4450037 -2.04625 0.060424514 -1.5411927 1.2332931
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7000 0.46319922 -2.0596024 0.067478412 -1.5293108 1.0966108
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8000 0.46881065 -2.0690103 0.056442214 -1.5441482 1.0674192
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9000 0.45087174 -2.072932 0.062598562 -1.5598374 0.916121
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10000 0.44047322 -2.0576255 0.063673004 -1.5538464 1.0432241
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11000 0.44087647 -2.0589169 0.063799628 -1.5546082 0.95458227
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12000 0.45573807 -2.0772484 0.059431371 -1.5624587 1.0381494
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13000 0.45554512 -2.0890971 0.059624217 -1.5743074 0.94315809
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14000 0.4389917 -2.0610431 0.058012292 -1.5644049 1.1845359
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15000 0.46478659 -2.0897916 0.067915538 -1.5574768 0.83933971
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16000 0.45679014 -2.090737 0.057052383 -1.5772751 0.80457837
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17000 0.44920964 -2.082698 0.057377248 -1.5764854 0.92039045
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18000 0.43767188 -2.0706894 0.072376797 -1.5610054 0.97848576
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19000 0.44380988 -2.1058364 0.068462255 -1.5939341 0.78177431
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20000 0.45653962 -2.0780705 0.062895536 -1.5590158 0.95158
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21000 0.43932491 -2.0985718 0.060373029 -1.5992399 0.82464508
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22000 0.44728457 -2.1107209 0.063621905 -1.6001871 0.8886952
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23000 0.44706492 -2.0964631 0.05857864 -1.5911921 0.78137541
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24000 0.45984191 -2.110263 0.054489723 -1.5963146 0.78852864
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25000 0.45252667 -2.0956571 0.056000245 -1.5875073 0.84453758
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26000 0.45803409 -2.1065466 0.050790105 -1.5981041 0.81049387
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27000 0.44003487 -2.0883517 0.067910937 -1.5807726 1.0927234
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28000 0.44584549 -2.1058951 0.056979643 -1.6034415 0.78768163
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29000 0.45795828 -2.1072366 0.061978441 -1.5876815 0.79292991
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30000 0.45840605 -2.1082952 0.059381222 -1.5908899 0.79296775
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31000 0.44428325 -2.1056246 0.057458256 -1.6042533 0.80608751
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32000 0.44400772 -2.0902087 0.055402393 -1.5911686 0.87080162
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33000 0.45278092 -2.0995542 0.05809088 -1.5890597 0.80731429
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34000 0.45327326 -2.1074312 0.062896029 -1.5916396 0.760965
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35000 0.45251215 -2.0970109 0.06161947 -1.5832564 0.79294745
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36000 0.45153246 -2.1051572 0.051680924 -1.6023201 0.75156398
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37000 0.44533939 -2.1132587 0.052110178 -1.6161803 0.72064244
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38000 0.43603492 -2.1014378 0.059021544 -1.6067447 0.82338068
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39000 0.45305143 -2.1206743 0.062277405 -1.605723 0.59873829
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40000 0.45621 -2.1368527 0.05977505 -1.6212478 0.58399364
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41000 0.45504283 -2.1087845 0.056355252 -1.5977657 0.72638783
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42000 0.45954415 -2.1123362 0.061093331 -1.5920817 0.7278692
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43000 0.44488321 -2.1045287 0.062791722 -1.5972245 0.80239905
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44000 0.45308438 -2.1075497 0.068332741 -1.5865101 0.75145967
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45000 0.46009725 -2.1260005 0.070770984 -1.5955156 0.5359197
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46000 0.44247342 -2.1056949 0.063778231 -1.599812 0.91686532
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47000 0.46014658 -2.1130249 0.063842838 -1.589419 0.77300466
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48000 0.43065047 -2.1020287 0.056682583 -1.6150546 0.91245098
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49000 0.44149526 -2.110763 0.057680783 -1.6119549 0.66881354
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50000 0.44543439 -2.106605 0.053489379 -1.6080524 0.77190332
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51000 0.45 -2.107168 0.068200411 -1.5893426 0.75668676
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52000 0.45866692 -2.1107565 0.065964347 -1.5865074 0.67864114
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53000 0.44511806 -2.1056953 0.050439912 -1.6105082 0.82398579
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54000 0.46789903 -2.1274239 0.051727898 -1.6081869 0.58742027
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55000 0.45337499 -2.088621 0.059143611 -1.5764802 0.75384459
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56000 0.45 -2.1067229 0.054812602 -1.6022853 0.73490649
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57000 0.45354226 -2.1130707 0.055884338 -1.6040221 0.63994344
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58000 0.46204122 -2.1122608 0.056022338 -1.5945823 0.82940264
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59000 0.46735154 -2.1066865 0.055854119 -1.5838703 0.78068137
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60000 0.43565459 -2.1185953 0.05996701 -1.6233367 0.7448742
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Loop time of 28.0199 on 4 procs for 60000 steps with 1200 atoms
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Pair time (%) = 4.99807 (17.8376)
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Bond time (%) = 0.346922 (1.23813)
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Neigh time (%) = 0.823902 (2.94042)
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Comm time (%) = 17.9394 (64.024)
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Outpt time (%) = 0.266054 (0.949519)
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Other time (%) = 3.6455 (13.0104)
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Nlocal: 300 ave 308 max 293 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Nghost: 217.5 ave 224 max 204 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Neighs: 2417.5 ave 2480 max 2333 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Total # of neighbors = 9670
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Ave neighs/atom = 8.05833
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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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