forked from lijiext/lammps
206 lines
8.8 KiB
Groff
206 lines
8.8 KiB
Groff
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LAMMPS (27 Mar 2011)
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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 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 * * 0.0 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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variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000
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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 adapt 1 pair soft a * * v_prefactor
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fix 4 all enforce2d
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thermo 50
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run 1000
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Memory usage per processor = 2.47141 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 0.296398 on 1 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.200801 (67.747)
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Bond time (%) = 0.0198426 (6.69459)
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Neigh time (%) = 0.0258448 (8.71963)
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Comm time (%) = 0.00579762 (1.95603)
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Outpt time (%) = 0.000420332 (0.141813)
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Other time (%) = 0.0436919 (14.741)
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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: 195 ave 195 max 195 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3136 ave 3136 max 3136 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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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unfix 3
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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 = 2.47141 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 -1.9727752 0.05861303 -1.4645372 1.9980559
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2000 0.46587559 -2.0010695 0.060132019 -1.4754502 1.6451314
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3000 0.45 -2.0239533 0.060188604 -1.5141397 1.3362681
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4000 0.44834861 -2.017092 0.075251306 -1.4938657 1.3591114
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5000 0.46547677 -2.0295012 0.06522447 -1.4991878 1.4829383
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6000 0.45112324 -2.0400767 0.057098347 -1.532231 1.3518067
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7000 0.44247078 -2.0322979 0.061094323 -1.5291015 1.3509414
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8000 0.44140196 -2.0331192 0.05744003 -1.5346451 1.3707189
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9000 0.45834759 -2.0515773 0.064928813 -1.5286828 1.145884
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10000 0.44422962 -2.0520572 0.064728062 -1.5434697 1.0352924
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11000 0.44657877 -2.0576388 0.060199889 -1.5512323 1.0720569
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12000 0.45932682 -2.0703871 0.063351227 -1.5480918 1.0967735
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13000 0.44237042 -2.0576326 0.068901547 -1.5467293 1.1195422
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14000 0.46121453 -2.0665558 0.055978332 -1.5497473 1.1175972
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15000 0.45747219 -2.0779313 0.060680029 -1.5601603 0.99866486
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16000 0.45429178 -2.0845936 0.056184721 -1.5744956 0.91128707
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17000 0.45003817 -2.0771509 0.06367887 -1.5638089 1.0122036
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18000 0.43888179 -2.0846743 0.06944096 -1.5767173 0.971981
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19000 0.44335805 -2.0612088 0.058067557 -1.5601527 0.99290954
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20000 0.4506188 -2.1018273 0.05802854 -1.5935555 0.76679566
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21000 0.45936109 -2.0845223 0.065767359 -1.5597766 0.91857679
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22000 0.45828878 -2.0702734 0.063718131 -1.5486484 1.0969511
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23000 0.44804616 -2.0818323 0.067842002 -1.5663175 0.89004476
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24000 0.45413437 -2.0920704 0.054952858 -1.5833616 0.80823231
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25000 0.45091841 -2.0934074 0.058857672 -1.5840071 0.97464475
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26000 0.45883711 -2.1026861 0.065370285 -1.5788611 0.84967846
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27000 0.43566393 -2.0958727 0.063741443 -1.5968303 0.81983036
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28000 0.44046192 -2.0986493 0.055330217 -1.6032243 0.90370082
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29000 0.44029391 -2.1000906 0.061396091 -1.5987675 0.79211615
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30000 0.4371858 -2.0881128 0.05257556 -1.5987158 0.75023874
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31000 0.46815272 -2.1054823 0.06284246 -1.5748772 0.87763011
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32000 0.437177 -2.0852561 0.062964736 -1.5854787 1.0251783
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33000 0.45710857 -2.1060149 0.067344455 -1.5819428 0.75532522
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34000 0.4579388 -2.0999311 0.056482819 -1.5858911 0.69171145
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35000 0.45761944 -2.0965841 0.060166016 -1.57918 0.74063424
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36000 0.45029618 -2.0865974 0.051546598 -1.5851299 0.85273679
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37000 0.45396896 -2.109932 0.058733613 -1.5976078 0.58197256
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38000 0.44507197 -2.1117681 0.061283206 -1.6057838 0.64866585
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39000 0.45121883 -2.100855 0.062691498 -1.5873207 0.75821877
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40000 0.4427874 -2.1036896 0.054300413 -1.6069708 0.8444976
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41000 0.43711084 -2.1034438 0.057613878 -1.6090834 0.68362843
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42000 0.45397342 -2.1247332 0.065573339 -1.6055648 0.6910664
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43000 0.46822343 -2.1242114 0.050835039 -1.6055432 0.65559737
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44000 0.45 -2.1041756 0.068284127 -1.5862665 0.65389608
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45000 0.44692359 -2.1187515 0.065054942 -1.6071454 0.73631867
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46000 0.45 -2.1312623 0.053036678 -1.6286007 0.61134132
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47000 0.45 -2.1058191 0.059512612 -1.5966815 0.68403253
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48000 0.45 -2.1089791 0.061279964 -1.5980742 0.55935538
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49000 0.44985379 -2.1086199 0.06208867 -1.5970524 0.73999748
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50000 0.45655588 -2.1056744 0.055013138 -1.5944858 0.81660096
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51000 0.45156245 -2.1008465 0.063727798 -1.5859326 0.82015936
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52000 0.44546442 -2.1135816 0.058084069 -1.6104043 0.65777603
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53000 0.46298329 -2.1386912 0.0609544 -1.6151393 0.57284818
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54000 0.45060418 -2.1256349 0.056545594 -1.6188607 0.67817929
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55000 0.44259009 -2.1078309 0.057601584 -1.608008 0.6154451
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56000 0.4422812 -2.1129054 0.058954254 -1.6120385 0.71532785
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57000 0.45359829 -2.1296397 0.063847735 -1.6125716 0.55207492
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58000 0.46008134 -2.1414051 0.057599187 -1.6241079 0.44207558
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59000 0.45426598 -2.1129681 0.05234106 -1.6067396 0.69726167
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60000 0.43676084 -2.1377437 0.063677824 -1.637669 0.59828188
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Loop time of 24.2876 on 1 procs for 60000 steps with 1200 atoms
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Pair time (%) = 17.1009 (70.41)
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Bond time (%) = 1.19335 (4.91343)
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Neigh time (%) = 2.72018 (11.1999)
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Comm time (%) = 0.500614 (2.0612)
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Outpt time (%) = 0.22157 (0.912279)
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Other time (%) = 2.55096 (10.5032)
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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: 406 ave 406 max 406 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9908 ave 9908 max 9908 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9908
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Ave neighs/atom = 8.25667
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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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