200 lines
8.6 KiB
Groff
200 lines
8.6 KiB
Groff
LAMMPS (12 Feb 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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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 = 1.69411 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 2.6311673
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50 0.47417944 0.67716204 0.057387153 1.2081359 4.4581428
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100 0.45 0.73037684 0.054821983 1.2346363 7.730955
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150 0.67532546 0.72388376 0.043478036 1.4418431 9.580616
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200 0.45 0.78466058 0.076912805 1.3110109 10.136457
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250 0.66488946 0.69771453 0.081047682 1.4428206 12.303975
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300 0.45 0.76794745 0.066716745 1.2841017 12.618422
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350 0.67629601 0.62549506 0.072636862 1.3735826 14.282774
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400 0.45 0.68493339 0.090717081 1.225088 14.904536
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450 0.56732174 0.64322231 0.080690687 1.2905256 15.790896
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500 0.45 0.64764573 0.078468194 1.1755514 15.970391
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550 0.56476697 0.58160926 0.080519682 1.22619 16.573931
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600 0.45 0.58331363 0.088243449 1.1209946 17.103627
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650 0.5229482 0.54530348 0.09321673 1.1608147 17.545826
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700 0.45 0.52374674 0.085166964 1.0583512 17.640835
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750 0.51528063 0.48974532 0.086434828 1.0908167 17.952674
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800 0.45 0.50467091 0.090255509 1.0443639 18.600542
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850 0.4950534 0.48512921 0.091950432 1.0715142 18.88713
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900 0.45 0.48352312 0.097223467 1.0301841 19.049897
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950 0.49451225 0.46619517 0.094098428 1.0541877 19.588988
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1000 0.45 0.46260893 0.10106179 1.0131082 19.538971
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Loop time of 0.878466 on 1 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.50753 (57.7746)
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Bond time (%) = 0.04176 (4.75374)
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Neigh time (%) = 0.106436 (12.1161)
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Comm time (%) = 0.026899 (3.06204)
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Outpt time (%) = 0.01353 (1.54018)
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Other time (%) = 0.182311 (20.7533)
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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 250 dump.micelle
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reset_timestep 0
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run 60000
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Memory usage per processor = 1.85432 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 12.63785
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1000 0.44914708 -1.9350711 0.071372351 -1.4151131 7.156807
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2000 0.45270543 -2.0004904 0.066419058 -1.4819318 5.5702827
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3000 0.46916283 -2.0213933 0.065872359 -1.4869445 5.0060597
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4000 0.43945376 -2.0166598 0.067641209 -1.5101142 4.6396644
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5000 0.45495437 -2.0447226 0.066285498 -1.5240515 3.9305266
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6000 0.44963328 -2.056045 0.068450242 -1.5385235 3.8603798
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7000 0.44856129 -2.0414287 0.058586674 -1.5348414 3.9952578
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8000 0.43667749 -2.0567464 0.065334814 -1.5552799 4.2727683
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9000 0.45682384 -2.0679034 0.060201786 -1.5514488 3.9267838
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10000 0.45 -2.0518982 0.055746513 -1.5467142 4.0952215
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11000 0.45708142 -2.0867219 0.069796539 -1.5604153 2.9408563
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12000 0.45241478 -2.0660119 0.05984197 -1.5543207 3.1690286
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13000 0.44107393 -2.0641661 0.05983938 -1.5638041 3.505816
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14000 0.44110861 -2.097022 0.051901352 -1.6045634 3.1530067
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15000 0.46350177 -2.0714176 0.060468155 -1.548027 3.1473645
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16000 0.44655044 -2.1091366 0.063286789 -1.5998576 3.01513
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17000 0.4669612 -2.0818303 0.06033586 -1.5551169 3.5882255
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18000 0.46094826 -2.1157008 0.066505672 -1.5888231 2.3269852
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19000 0.44560596 -2.0990576 0.065162589 -1.5888461 2.8984257
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20000 0.44208903 -2.0909757 0.059515289 -1.589924 2.8119311
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21000 0.45155589 -2.0997977 0.059798723 -1.5890075 2.8373688
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22000 0.4454493 -2.1064356 0.057219664 -1.6043234 2.5646073
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23000 0.44607005 -2.0965713 0.061416631 -1.5896422 2.4608998
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24000 0.46538564 -2.1045166 0.05774363 -1.5819691 2.3150363
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25000 0.45936625 -2.1067378 0.056323997 -1.5916218 2.048119
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26000 0.44475849 -2.1039936 0.062084383 -1.5977067 2.6218634
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27000 0.44698457 -2.0984145 0.055709014 -1.5962797 2.9317131
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28000 0.43517932 -2.0913271 0.064117709 -1.5925741 2.8086074
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29000 0.45647804 -2.1041742 0.062494065 -1.5857727 3.1137153
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30000 0.46315669 -2.0956986 0.062535694 -1.5705852 2.7393652
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31000 0.45 -2.1057734 0.06440468 -1.5919312 2.6231226
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32000 0.45070852 -2.1035845 0.058447795 -1.5949916 2.4537766
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33000 0.45666657 -2.1082739 0.062668872 -1.5895093 2.3000181
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34000 0.45 -2.1016598 0.058047346 -1.594175 2.7045891
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35000 0.45761633 -2.1166321 0.05661317 -1.6029746 2.4867114
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36000 0.4472238 -2.1032503 0.058087856 -1.5984977 2.5708579
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37000 0.45 -2.0862798 0.060216086 -1.5766262 3.0682877
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38000 0.46457862 -2.111786 0.050899355 -1.5968888 2.3837735
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39000 0.4461965 -2.0958328 0.065822692 -1.5843713 2.9356665
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40000 0.44099466 -2.1082333 0.052068542 -1.6157214 2.7461117
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41000 0.44708215 -2.1138114 0.061595428 -1.6056927 2.7512054
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42000 0.45300055 -2.1160106 0.060484049 -1.6030923 2.1170549
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43000 0.44584477 -2.1016681 0.065545873 -1.5908347 2.7168769
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44000 0.44874855 -2.0962255 0.060190909 -1.587847 2.4701379
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45000 0.43208001 -2.0985058 0.059429899 -1.607536 3.4135814
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46000 0.43328324 -2.068705 0.062466255 -1.5734971 3.1729387
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47000 0.46070055 -2.1056376 0.054706613 -1.5908063 2.4710329
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48000 0.44818286 -2.1037138 0.060858877 -1.5952323 2.2822087
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49000 0.43421688 -2.0920093 0.05524275 -1.6030924 2.9802749
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50000 0.44919305 -2.118617 0.054774617 -1.6152108 2.1728215
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51000 0.44744615 -2.1090016 0.059814306 -1.6023004 2.3189772
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52000 0.45486735 -2.1082261 0.055067991 -1.5988594 2.2933516
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53000 0.46483852 -2.1205596 0.059875293 -1.5964269 2.4109235
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54000 0.43582273 -2.0939722 0.056892621 -1.6018017 2.9757336
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55000 0.45654728 -2.1024753 0.062836674 -1.583662 2.3343503
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56000 0.45942073 -2.0961849 0.053090528 -1.584248 2.8313158
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57000 0.44650252 -2.092082 0.052991549 -1.5931461 3.0447824
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58000 0.46418464 -2.1277093 0.060472378 -1.6036325 1.7271421
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59000 0.45 -2.1304819 0.057808836 -1.6232356 1.6864115
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60000 0.45599586 -2.1338576 0.053131762 -1.6253 2.201508
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Loop time of 82.7474 on 1 procs for 60000 steps with 1200 atoms
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Pair time (%) = 55.7131 (67.3292)
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Bond time (%) = 2.54046 (3.07013)
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Neigh time (%) = 9.8923 (11.9548)
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Comm time (%) = 2.21129 (2.67234)
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Outpt time (%) = 1.4498 (1.75208)
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Other time (%) = 10.9404 (13.2215)
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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: 396 ave 396 max 396 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9650 ave 9650 max 9650 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9650
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Ave neighs/atom = 8.04167
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4890
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Dangerous builds = 0
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