201 lines
8.7 KiB
Groff
201 lines
8.7 KiB
Groff
LAMMPS (5 Oct 2007)
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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 = 1.65429 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 0.84947453 0.78935018
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50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428
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100 0.45 0.73037684 0.054821983 1.2346363 2.3192865
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150 0.67532546 0.72388376 0.043478036 1.4418431 2.8741848
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200 0.45 0.78466058 0.076912805 1.3110109 3.0409372
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250 0.66488946 0.69771453 0.081047682 1.4428206 3.6911924
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300 0.45 0.76794745 0.066716745 1.2841017 3.7855266
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350 0.67629601 0.62549506 0.072636862 1.3735826 4.2848322
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400 0.45 0.68493339 0.090717081 1.225088 4.4713609
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450 0.56732174 0.64322231 0.080690687 1.2905256 4.7372687
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500 0.45 0.64764573 0.078468194 1.1755514 4.7911172
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550 0.56476697 0.58160926 0.080519682 1.22619 4.9721793
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600 0.45 0.58331363 0.088243449 1.1209946 5.131088
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650 0.5229482 0.54530348 0.09321673 1.1608147 5.2637478
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700 0.45 0.52374674 0.085166964 1.0583512 5.2922505
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750 0.51528063 0.48974532 0.086434828 1.0908167 5.3858022
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800 0.45 0.50467091 0.090255509 1.0443639 5.5801625
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850 0.4950534 0.48512921 0.091950432 1.0715142 5.6661389
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900 0.45 0.48352312 0.097223467 1.0301841 5.7149691
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950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965
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1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912
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Loop time of 0.299572 on 1 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.20294 (67.7435)
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Bond time (%) = 0.020797 (6.94224)
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Neigh time (%) = 0.0272005 (9.07977)
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Comm time (%) = 0.00607586 (2.02818)
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Outpt time (%) = 0.000560284 (0.187028)
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Other time (%) = 0.0419979 (14.0193)
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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: 193 ave 193 max 193 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3176 ave 3176 max 3176 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3176
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Ave neighs/atom = 2.64667
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Ave special neighs/atom = 0.5
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Neighbor list builds = 93
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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 = 1.73821 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551
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1000 0.44913703 -1.9350593 0.071369049 -1.4151147 2.1470317
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2000 0.46990408 -1.9863161 0.065077829 -1.4519216 1.6695179
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3000 0.45096845 -2.0130162 0.061423646 -1.5011878 1.5489907
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4000 0.4496134 -1.9991224 0.056693551 -1.4933774 1.5523766
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5000 0.45935435 -2.0241729 0.065531769 -1.499861 1.3256492
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6000 0.45626587 -2.0230661 0.060868899 -1.5065016 1.4541788
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7000 0.46322362 -2.0578954 0.058349198 -1.5369017 1.2398016
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8000 0.45253301 -2.0527631 0.069121572 -1.5316742 1.1230521
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9000 0.45 -2.0616322 0.059639854 -1.5525549 1.0931151
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10000 0.45473743 -2.0680168 0.062865722 -1.5509821 1.0393117
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11000 0.46282597 -2.0645336 0.061660553 -1.5406256 1.0473486
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12000 0.45729042 -2.0903864 0.053745705 -1.5799219 0.99522961
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13000 0.45 -2.0993317 0.063786977 -1.5861073 0.81046383
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14000 0.44464915 -2.0836131 0.061515258 -1.5780045 0.91036442
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15000 0.45077322 -2.1026035 0.064321304 -1.5880724 0.72445371
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16000 0.43806107 -2.0796558 0.056496971 -1.5856453 0.81980005
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17000 0.44674015 -2.0942208 0.060106495 -1.5879326 0.88506041
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18000 0.4517901 -2.0923656 0.051892418 -1.5892478 0.88650049
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19000 0.45452903 -2.1066926 0.064413446 -1.5883183 0.70616051
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20000 0.46590873 -2.1035695 0.049979109 -1.588264 0.68424889
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21000 0.46952716 -2.1025765 0.05919241 -1.5744438 0.70616051
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22000 0.4439583 -2.1004401 0.064237519 -1.5927993 0.70386205
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23000 0.43508823 -2.0895563 0.067366868 -1.5876451 0.78908122
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24000 0.43586625 -2.0944908 0.061850537 -1.5973188 0.75354904
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25000 0.46055804 -2.0980569 0.057842949 -1.5802316 0.78832968
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26000 0.44612123 -2.0803277 0.057849021 -1.5769151 0.88337838
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27000 0.44546513 -2.0816879 0.060389445 -1.5763901 0.85808583
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28000 0.43991361 -2.1030181 0.059409891 -1.6042445 0.71982555
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29000 0.44356162 -2.1096901 0.052709226 -1.6139737 0.64555675
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30000 0.43167655 -2.0778243 0.063810749 -1.5828766 0.94008105
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31000 0.46020547 -2.0996246 0.055929654 -1.5840647 0.78413535
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32000 0.44053792 -2.1146449 0.066783802 -1.6078738 0.80809122
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33000 0.46051154 -2.1125835 0.054178744 -1.5984689 0.63733653
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34000 0.4385451 -2.09542 0.058510448 -1.5989126 0.65064895
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35000 0.44884027 -2.1147487 0.062438249 -1.6040312 0.74279786
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36000 0.45524152 -2.1236253 0.056937704 -1.6120151 0.57159807
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37000 0.45 -2.1085043 0.055110778 -1.603956 0.75114055
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38000 0.43889198 -2.1102778 0.062986806 -1.6089476 0.63880845
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39000 0.46777901 -2.1265214 0.053125894 -1.6062012 0.63053536
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40000 0.45690015 -2.1199761 0.054748517 -1.6088985 0.68532972
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41000 0.45311829 -2.0896266 0.051934484 -1.5851402 0.96365527
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42000 0.45921622 -2.1034581 0.060948692 -1.5838672 0.73506328
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43000 0.45 -2.1082479 0.056762774 -1.6020476 0.72674441
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44000 0.4336231 -2.0956954 0.058341601 -1.6042727 0.74559009
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45000 0.44994151 -2.1060939 0.057939004 -1.5987759 0.80070112
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46000 0.44025695 -2.1197274 0.053721478 -1.6262993 0.6154191
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47000 0.43248313 -2.1228046 0.062087253 -1.6287748 0.63193935
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48000 0.44731445 -2.1105501 0.057531307 -1.6062635 0.67718731
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49000 0.43994092 -2.1055833 0.05429976 -1.6118925 0.77492942
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50000 0.44810318 -2.1233595 0.060967052 -1.6148494 0.59090715
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51000 0.44881752 -2.102071 0.054986409 -1.5988281 0.59834463
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52000 0.45426625 -2.1169037 0.058260039 -1.6049453 0.68188266
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53000 0.45073048 -2.1230063 0.056513588 -1.6163256 0.62426353
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54000 0.44959432 -2.1222829 0.063811706 -1.6094389 0.54386719
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55000 0.45132261 -2.1279628 0.064303102 -1.6129012 0.64603693
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56000 0.43984398 -2.1089368 0.073286695 -1.596356 0.68889946
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57000 0.44087794 -2.1314477 0.062602042 -1.6285188 0.58345594
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58000 0.45 -2.1366398 0.055525068 -1.6316773 0.46829877
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59000 0.45897732 -2.1226343 0.055496441 -1.6087343 0.62440113
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60000 0.46465277 -2.1313407 0.05734796 -1.6099208 0.4918466
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Loop time of 25.4601 on 1 procs for 60000 steps with 1200 atoms
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Pair time (%) = 17.8533 (70.1228)
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Bond time (%) = 1.24497 (4.88989)
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Neigh time (%) = 3.0618 (12.0259)
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Comm time (%) = 0.531314 (2.08685)
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Outpt time (%) = 0.200944 (0.789252)
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Other time (%) = 2.56771 (10.0852)
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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: 402 ave 402 max 402 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9819 ave 9819 max 9819 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9819
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Ave neighs/atom = 8.1825
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4883
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Dangerous builds = 0
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