forked from lijiext/lammps
202 lines
9.2 KiB
Groff
202 lines
9.2 KiB
Groff
LAMMPS (15 Feb 2016)
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# 2d indenter simulation
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.9
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Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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region box block 0 20 0 10 -0.25 0.25
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create_box 2 box
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Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 420 atoms
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mass 1 1.0
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mass 2 1.0
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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60 atoms in group lower
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group mobile subtract all lower
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360 atoms in group mobile
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set group lower type 2
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60 settings made for type
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# initial velocities
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compute new mobile temp
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velocity mobile create 0.2 482748 temp new
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fix 1 all nve
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fix 2 lower setforce 0.0 0.0 0.0
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fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
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# run with indenter
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timestep 0.003
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variable k equal 1000.0/xlat
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variable y equal "13.0*ylat - step*dt*0.02*ylat"
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fix 4 all indent $k sphere 10 v_y 0 5.0
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fix 4 all indent 882.849286914813 sphere 10 v_y 0 5.0
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fix 5 all enforce2d
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thermo 1000
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thermo_modify temp new
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WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
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#dump 1 all atom 250 dump.indent
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#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 5
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#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 5
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run 30000
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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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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 17 15 1
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Memory usage per processor = 2.4697 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
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1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771
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2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556
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3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428
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4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297
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5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855
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6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339
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7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261
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8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327
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9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167
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10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309
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11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252
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12000 0.10823034 -3.0621355 0 -2.9696244 0.66485023 441.13781
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13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805
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14000 0.12310404 -3.051382 0 -2.9461573 0.87077685 445.54012
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15000 0.11148458 -3.0402208 0 -2.944928 1.0040641 451.9079
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16000 0.12322323 -3.041552 0 -2.9362254 0.7581871 456.90367
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17000 0.12311085 -3.0300334 0 -2.9248029 1.0483261 452.91646
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18000 0.12062509 -3.0261636 0 -2.9230579 1.3983564 451.71896
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19000 0.11957854 -3.0142948 0 -2.9120836 1.3961883 457.92501
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20000 0.12230825 -3.0015681 0 -2.8970237 1.1238267 470.13177
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21000 0.1206722 -3.0280371 0 -2.9248911 0.77173089 472.88673
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22000 0.11522969 -3.0159631 0 -2.9174691 0.58945089 474.56136
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23000 0.1169292 -3.0257398 0 -2.9257932 0.90016236 473.58055
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24000 0.11814748 -3.0288882 0 -2.9279002 0.85469502 469.82134
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25000 0.11141357 -3.0218783 0 -2.9266463 1.0469177 471.01085
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26000 0.11159246 -3.0122701 0 -2.9168851 1.1216321 471.99194
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27000 0.10918089 -3.0045635 0 -2.9112398 1.2920286 474.41152
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28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453
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29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231
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30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394
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Loop time of 2.46597 on 1 procs for 30000 steps with 420 atoms
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Performance: 3153322.983 tau/day, 12165.598 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 1.8479 | 1.8479 | 1.8479 | 0.0 | 74.94
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Neigh | 0.078045 | 0.078045 | 0.078045 | 0.0 | 3.16
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Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 1.09
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Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01
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Modify | 0.44704 | 0.44704 | 0.44704 | 0.0 | 18.13
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Other | | 0.06581 | | | 2.67
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 111 ave 111 max 111 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3711 ave 3711 max 3711 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3711
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Ave neighs/atom = 8.83571
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Neighbor list builds = 614
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Dangerous builds = 0
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# run without indenter
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unfix 4
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run 30000
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Memory usage per processor = 2.46978 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11691453 -2.9721091 0 -2.872175 1.6267079 479.0108
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31000 0.10925212 -3.0270482 0 -2.9336637 -0.33277278 488.93429
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32000 0.11439597 -2.9975157 0 -2.8997344 -0.41937391 489.30458
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33000 0.1202415 -3.0272086 0 -2.9244307 0.45435486 481.29876
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34000 0.12236916 -3.0291826 0 -2.9245861 0.060773047 480.57112
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35000 0.10701052 -3.0155083 0 -2.9240398 -0.32828426 491.34913
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36000 0.11671309 -3.0501978 0 -2.9504359 0.17774604 480.03548
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37000 0.11311041 -3.0472325 0 -2.9505501 -0.096250401 480.52043
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38000 0.11671309 -3.0386964 0 -2.9389345 -0.26914235 481.1656
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39000 0.127378 -3.0478959 0 -2.9390181 -0.11503417 478.38488
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40000 0.11422635 -3.0479185 0 -2.9502821 -0.11840551 479.29223
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41000 0.11339443 -3.0470107 0 -2.9500855 -0.36658233 484.33262
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42000 0.11750945 -3.0506884 0 -2.9502458 -0.18687218 482.18706
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43000 0.10968886 -3.0433967 0 -2.9496388 -0.23827778 483.87888
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44000 0.11163929 -3.0449886 0 -2.9495636 -0.2241347 482.09898
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45000 0.11726053 -3.0498339 0 -2.9496041 -0.03707734 480.27988
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46000 0.10971187 -3.0434544 0 -2.9496769 -0.311219 482.26813
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47000 0.11448154 -3.0476146 0 -2.9497602 -0.10374643 480.75372
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48000 0.11796515 -3.0503583 0 -2.9495262 -0.18534074 479.03433
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49000 0.11331324 -3.0464609 0 -2.9496051 -0.38382421 483.23363
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50000 0.1102072 -3.043921 0 -2.94972 -0.11678189 481.28121
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51000 0.11169997 -3.0449271 0 -2.9494503 -0.22869529 483.39421
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52000 0.1052379 -3.0396306 0 -2.9496773 -0.264831 479.77275
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53000 0.12170796 -3.0536766 0 -2.9496453 -0.14056206 482.58519
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54000 0.11347849 -3.0465613 0 -2.9495642 -0.23137478 481.27
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55000 0.115223 -3.0480538 0 -2.9495655 -0.32336031 485.15401
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56000 0.11115417 -3.044689 0 -2.9496787 -0.066353134 481.37281
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57000 0.10783414 -3.0418895 0 -2.949717 -0.20380917 482.14483
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58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847
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59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957
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60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213
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Loop time of 2.13712 on 1 procs for 30000 steps with 420 atoms
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Performance: 3638544.822 tau/day, 14037.596 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 1.7832 | 1.7832 | 1.7832 | 0.0 | 83.44
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Neigh | 0.074649 | 0.074649 | 0.074649 | 0.0 | 3.49
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Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 1.20
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Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01
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Modify | 0.19673 | 0.19673 | 0.19673 | 0.0 | 9.21
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Other | | 0.05655 | | | 2.65
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 106 ave 106 max 106 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3578 ave 3578 max 3578 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3578
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Ave neighs/atom = 8.51905
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Neighbor list builds = 617
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Dangerous builds = 0
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Total wall time: 0:00:04
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