forked from lijiext/lammps
224 lines
9.3 KiB
Groff
224 lines
9.3 KiB
Groff
LAMMPS (30 Apr 2015)
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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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orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1200 atoms
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scanning bonds ...
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1 = max bonds/atom
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reading bonds ...
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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 ramp(1.0,20.0)
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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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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 5 steps, check yes
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master list distance cutoff = 1.42246
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Memory usage per processor = 2.98958 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 0.188805 on 1 procs for 1000 steps with 1200 atoms
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Pair time (%) = 0.132187 (70.0125)
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Bond time (%) = 0.00670648 (3.55206)
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Neigh time (%) = 0.0218971 (11.5977)
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Comm time (%) = 0.00335288 (1.77584)
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Outpt time (%) = 0.000193119 (0.102285)
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Other time (%) = 0.0244684 (12.9596)
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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 2000 dump.micelle
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#dump 2 all image 2000 image.*.jpg type type zoom 1.6
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#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
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#dump 3 all movie 2000 movie.mpg type type zoom 1.6
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#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
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reset_timestep 0
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run 60000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 5 steps, check yes
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master list distance cutoff = 2.8
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Memory usage per processor = 2.98958 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 -1.9727655 0.058608718 -1.4645318 1.9982299
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2000 0.4661092 -1.9963233 0.067084121 -1.4635184 1.5676107
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3000 0.44946688 -2.0126501 0.070702998 -1.4928548 1.5636132
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4000 0.45269674 -1.9944702 0.05825464 -1.4838961 1.6015127
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5000 0.46281924 -2.0302807 0.058318349 -1.5095288 1.3929421
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6000 0.45409991 -2.0339156 0.061724414 -1.5184697 1.1978692
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7000 0.44058968 -2.0436374 0.060141133 -1.5432738 1.1877802
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8000 0.4429781 -2.0508103 0.061300632 -1.5469007 1.1825472
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9000 0.44909024 -2.0620769 0.063430248 -1.5499306 1.1841529
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10000 0.44709728 -2.0337047 0.059176633 -1.5278033 1.1906481
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11000 0.46222813 -2.0666276 0.053626157 -1.5511585 0.99322264
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12000 0.45722371 -2.0527602 0.062728903 -1.5331886 1.1135813
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13000 0.44844353 -2.0672473 0.07057216 -1.5486053 0.9416127
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14000 0.44211202 -2.0804052 0.056164487 -1.5824971 0.99700319
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15000 0.45659943 -2.0711771 0.059428792 -1.5555294 1.1123211
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16000 0.45113626 -2.0895625 0.057848795 -1.5809534 1.0015991
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17000 0.44423013 -2.0840859 0.06718595 -1.57304 0.92034012
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18000 0.45279338 -2.0644167 0.058541719 -1.5534589 1.1560585
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19000 0.44673847 -2.0729637 0.061474462 -1.565123 0.99627228
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20000 0.44428193 -2.0937135 0.066588799 -1.583213 0.86154418
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21000 0.45902797 -2.0821041 0.057286828 -1.5661718 0.76853595
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22000 0.45733559 -2.0962718 0.064103239 -1.5752141 0.90967955
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23000 0.44617227 -2.070896 0.061562573 -1.5635329 0.92864876
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24000 0.45569898 -2.0843503 0.061015469 -1.5680156 0.90170833
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25000 0.45952666 -2.0892064 0.058901296 -1.5711614 0.9123274
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26000 0.44773853 -2.0896169 0.065994021 -1.5762575 0.8887526
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27000 0.43541542 -2.0893237 0.060387783 -1.5938834 0.97604018
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28000 0.44025187 -2.0937721 0.066174764 -1.5877124 0.98394478
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29000 0.44695847 -2.0966733 0.064980967 -1.5851064 0.78278706
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30000 0.44848319 -2.1017012 0.053308469 -1.6002833 0.85185298
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31000 0.45215181 -2.0927324 0.057875178 -1.5830822 0.77068692
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32000 0.44586981 -2.0962193 0.056970051 -1.593751 0.85672441
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33000 0.43591379 -2.1069871 0.064934652 -1.6065019 0.87081371
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34000 0.44153683 -2.0967535 0.061537811 -1.5940468 0.75497708
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35000 0.45482946 -2.1045277 0.060250612 -1.5898266 0.80290163
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36000 0.45 -2.1154856 0.052206018 -1.6136546 0.67520748
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37000 0.44973679 -2.1076496 0.067371347 -1.5909163 0.83319072
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38000 0.45549751 -2.1044983 0.061863351 -1.587517 0.6786145
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39000 0.43927254 -2.1159446 0.057855173 -1.6191829 0.66483475
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40000 0.43711657 -2.0941837 0.063039594 -1.5943918 0.90680301
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41000 0.43992749 -2.0931285 0.063772204 -1.5897954 0.7538478
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42000 0.44374588 -2.1029745 0.061963499 -1.5976349 0.74793466
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43000 0.45 -2.0916744 0.055058096 -1.5869913 0.86069235
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44000 0.45381626 -2.0984483 0.059995477 -1.5850147 0.74948091
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45000 0.44547409 -2.1217483 0.058753101 -1.6178924 0.57348898
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46000 0.43283033 -2.1054695 0.059343099 -1.6136567 0.77490901
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47000 0.44310217 -2.1215687 0.066613901 -1.6122219 0.73014542
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48000 0.44611257 -2.118313 0.05944897 -1.6131232 0.59077782
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49000 0.44114725 -2.0911126 0.065639368 -1.5846936 0.78309201
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50000 0.44572124 -2.0892024 0.065540869 -1.5783117 0.87647821
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51000 0.4460699 -2.1142274 0.061090043 -1.6074391 0.61721581
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52000 0.44799203 -2.1122931 0.056821256 -1.6078531 0.70734576
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53000 0.44819437 -2.1098838 0.058117987 -1.6039449 0.71349136
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54000 0.45 -2.1384776 0.051012047 -1.6378405 0.4810217
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55000 0.43931842 -2.1053055 0.061275315 -1.6050778 0.58268948
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56000 0.44126963 -2.1133637 0.057474037 -1.6149877 0.68063945
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57000 0.45823746 -2.1205329 0.065224217 -1.5974531 0.73788456
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58000 0.437031 -2.0998724 0.051717885 -1.6114877 0.86071379
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59000 0.45070454 -2.1115874 0.053721754 -1.6075367 0.62358834
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60000 0.44181643 -2.1243164 0.060489492 -1.6223786 0.6992428
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Loop time of 13.5165 on 1 procs for 60000 steps with 1200 atoms
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Pair time (%) = 9.34934 (69.1698)
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Bond time (%) = 0.400086 (2.95998)
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Neigh time (%) = 2.14179 (15.8457)
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Comm time (%) = 0.260167 (1.92481)
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Outpt time (%) = 0.000603437 (0.00446445)
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Other time (%) = 1.36452 (10.0952)
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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: 417 ave 417 max 417 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9495 ave 9495 max 9495 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9495
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Ave neighs/atom = 7.9125
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Ave special neighs/atom = 0.5
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Neighbor list builds = 4885
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Dangerous builds = 0
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