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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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 = 1.73333 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 0.460497 on 4 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.0569301 (12.3627)
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Bond time (%) = 0.00555593 (1.20651)
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Neigh time (%) = 0.00780004 (1.69383)
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Comm time (%) = 0.317558 (68.9598)
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Outpt time (%) = 0.0093832 (2.03762)
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Other time (%) = 0.0632702 (13.7395)
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Nlocal: 300 ave 302 max 294 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 101.75 ave 105 max 100 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Neighs: 794 ave 811 max 774 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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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 = 1.74489 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 0.44913925 -1.9350607 0.071368027 -1.4151148 2.1469799
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2000 0.46330233 -2.0109066 0.060062476 -1.4881209 1.5324898
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3000 0.45558043 -2.0007635 0.059797299 -1.4859552 1.5702601
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4000 0.45220563 -2.0072356 0.056527027 -1.4990682 1.638398
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5000 0.44785006 -2.0311932 0.060134137 -1.5237688 1.230184
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6000 0.45771088 -2.0463288 0.069315928 -1.5198741 1.2460547
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7000 0.46138508 -2.0487713 0.057977884 -1.529985 1.2468528
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8000 0.44559611 -2.0638065 0.062625272 -1.5561421 1.20002
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9000 0.45 -2.061874 0.056615058 -1.5558214 1.1272832
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10000 0.45166111 -2.0830577 0.057737309 -1.5742238 0.97887077
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11000 0.44698685 -2.069784 0.055068221 -1.5682876 1.0177951
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12000 0.46301669 -2.0580068 0.055605722 -1.5399631 1.1559766
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13000 0.44484462 -2.0819608 0.061742828 -1.5759295 0.93700282
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14000 0.44041342 -2.0635971 0.057739522 -1.5659947 1.0577447
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15000 0.44729718 -2.0913481 0.065605983 -1.579004 0.87294698
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16000 0.44435529 -2.0663697 0.060050789 -1.5625191 1.0631116
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17000 0.44386777 -2.0903336 0.059516752 -1.587504 0.81739013
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18000 0.45689902 -2.0971983 0.054107571 -1.5867628 0.71897374
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19000 0.4472909 -2.0884034 0.058274968 -1.5833967 0.95673839
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20000 0.44814664 -2.0845781 0.048930184 -1.5880615 0.80827939
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21000 0.44928982 -2.1002512 0.053169424 -1.5983536 0.87819514
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22000 0.44789387 -2.0897931 0.052822646 -1.5896365 0.98715706
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23000 0.4433766 -2.0885794 0.066555201 -1.5792019 0.89898598
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24000 0.44312667 -2.0861432 0.063151224 -1.5804193 0.95502225
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25000 0.44098155 -2.0862551 0.059710845 -1.5861139 0.91917278
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26000 0.45495856 -2.1061747 0.062767897 -1.5890169 0.77211421
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27000 0.4594986 -2.0958799 0.055287838 -1.5816679 0.71488348
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28000 0.4575183 -2.1105669 0.057934393 -1.5956861 0.73787599
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29000 0.45421662 -2.0756975 0.057553024 -1.5644956 0.74039524
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30000 0.4585136 -2.1105471 0.065985026 -1.5866216 0.73259472
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31000 0.44753589 -2.0917336 0.063360868 -1.5813962 0.84906857
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32000 0.44032392 -2.0946933 0.062048876 -1.5928709 0.85477256
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33000 0.46201854 -2.1053574 0.05975115 -1.5841652 0.83818932
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34000 0.44113983 -2.0919028 0.057435684 -1.5938787 0.85594396
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35000 0.44618448 -2.1018231 0.067168229 -1.5890281 0.83395278
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36000 0.44369159 -2.1069618 0.062019195 -1.6018056 0.78846571
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37000 0.45 -2.1114624 0.058110601 -1.6039143 0.7636489
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38000 0.4467252 -2.1236195 0.05737899 -1.6200737 0.66412548
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39000 0.45340978 -2.0949326 0.064106121 -1.5779835 0.78205295
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40000 0.45764316 -2.1083827 0.067605249 -1.5837063 0.52832333
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41000 0.44990529 -2.1093636 0.060159079 -1.5998616 0.73739844
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42000 0.43206581 -2.11498 0.0601205 -1.6233338 0.62095123
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43000 0.45994792 -2.1258732 0.066327507 -1.6001727 0.65184873
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44000 0.44630971 -2.1233109 0.060169292 -1.6173898 0.40001409
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45000 0.46411804 -2.0884843 0.059218361 -1.5657281 0.79695879
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46000 0.43537118 -2.0998107 0.059065989 -1.6059177 0.81031265
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47000 0.43358801 -2.0923508 0.063011733 -1.5962931 0.80685805
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48000 0.43269029 -2.1137973 0.064359382 -1.6172885 0.58880044
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49000 0.45152462 -2.1061598 0.051956693 -1.6032429 0.60144086
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50000 0.44478646 -2.1149128 0.061234138 -1.6094482 0.6469632
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51000 0.45019705 -2.1220268 0.060861152 -1.6115313 0.64270507
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52000 0.43441062 -2.1002627 0.061381281 -1.6050138 0.59292368
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53000 0.45987875 -2.1235389 0.061089767 -1.6031452 0.63069651
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54000 0.46481074 -2.1279595 0.064073893 -1.5996559 0.51751117
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55000 0.44094766 -2.1099173 0.060438881 -1.609082 0.74322185
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56000 0.46544759 -2.1154714 0.05368944 -1.5969162 0.69683289
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57000 0.44210658 -2.1087889 0.061886033 -1.6053489 0.74955564
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58000 0.44315581 -2.1143795 0.062404579 -1.609373 0.69155981
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59000 0.44795459 -2.120618 0.061673573 -1.6115498 0.70340021
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60000 0.44468469 -2.1226864 0.068304275 -1.6102533 0.67010695
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Loop time of 29.1069 on 4 procs for 60000 steps with 1200 atoms
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Pair time (%) = 4.885 (16.783)
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Bond time (%) = 0.333251 (1.14492)
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Neigh time (%) = 0.788879 (2.71028)
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Comm time (%) = 18.8174 (64.6494)
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Outpt time (%) = 0.228079 (0.783592)
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Other time (%) = 4.05426 (13.9288)
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Nlocal: 300 ave 308 max 294 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 221.75 ave 228 max 206 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 2402.25 ave 2457 max 2258 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Total # of neighbors = 9609
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Ave neighs/atom = 8.0075
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4871
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Dangerous builds = 0
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