forked from lijiext/lammps
253 lines
16 KiB
Plaintext
253 lines
16 KiB
Plaintext
LAMMPS (30 Aug 2013)
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Reading data file ...
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orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215)
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2 by 1 by 2 MPI processor grid
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1440 atoms
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1440 velocities
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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1152 atoms in group internal
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288 atoms in group ghost
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ATC: constructing thermal coupling with parameter file Ar_thermal.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: 3 materials defined from Ar_thermal.mat
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ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
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ATC: created faceset ibndy with 2 faces
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ATC: created faceset obndy with 2 faces
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Setting up run ...
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ATC: WARNING: material: [vacuum] cannot find heat_flux
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ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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Memory usage per processor = 50.9732 Mbytes
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Step CPU TotEng PotEng AtC[1] Temp AtC[2]
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0 0 -2573.6428 -2710.8793 412.06718 39.965279 20
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10 0.081 -2626.7498 -2695.4276 412.06718 20 20
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20 0.16 -2600.7022 -2669.38 412.06718 20 20
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30 0.23 -2570.0142 -2638.6921 412.06718 20 20
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40 0.31 -2548.1494 -2616.8273 412.06718 20 20
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50 0.39 -2541.6409 -2610.3188 412.06718 20 20
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60 0.46 -2539.3355 -2608.0134 412.06718 20 20
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70 0.53 -2534.3684 -2603.0463 412.06718 20 20
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80 0.61 -2530.2415 -2598.9194 412.06718 20 20
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90 0.69 -2531.3411 -2600.019 412.06718 20 20
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100 0.76 -2537.6764 -2606.3542 412.06718 20 20
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110 0.84 -2546.506 -2615.1838 412.06718 20 20
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120 0.91 -2555.0937 -2623.7716 412.06718 20 20
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130 0.99 -2562.4178 -2631.0957 412.06718 20 20
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140 1.1 -2568.7827 -2637.4606 412.06718 20 20
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150 1.1 -2574.6292 -2643.307 412.06718 20 20
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160 1.2 -2579.7542 -2648.432 412.06718 20 20
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170 1.3 -2583.6629 -2652.3408 412.06718 20 20
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180 1.4 -2585.9113 -2654.5892 412.06718 20 20
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190 1.4 -2586.1786 -2654.8565 412.06718 20 20
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200 1.5 -2584.8754 -2653.5532 412.06718 20 20
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210 1.6 -2582.8956 -2651.5734 412.06718 20 20
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220 1.7 -2580.6882 -2649.366 412.06718 20 20
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230 1.8 -2578.24 -2646.9179 412.06718 20 20
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240 1.8 -2575.9058 -2644.5836 412.06718 20 20
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250 1.9 -2574.2875 -2642.9654 412.06718 20 20
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260 2 -2573.8273 -2642.5052 412.06718 20 20
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270 2.1 -2574.3017 -2642.9796 412.06718 20 20
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280 2.1 -2574.7059 -2643.3838 412.06718 20 20
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290 2.2 -2574.7745 -2643.4524 412.06718 20 20
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300 2.3 -2575.3126 -2643.9904 412.06718 20 20
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310 2.4 -2576.5002 -2645.178 412.06718 20 20
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320 2.4 -2577.7411 -2646.419 412.06718 20 20
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330 2.5 -2578.2283 -2646.9061 412.06718 20 20
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340 2.6 -2577.7485 -2646.4263 412.06718 20 20
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350 2.7 -2576.9631 -2645.6409 412.06718 20 20
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360 2.7 -2576.0309 -2644.7088 412.06718 20 20
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370 2.8 -2574.9309 -2643.6088 412.06718 20 20
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380 2.9 -2573.7943 -2642.4721 412.06718 20 20
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390 3 -2573.0353 -2641.7132 412.06718 20 20
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400 3 -2573.4199 -2642.0977 412.06718 20 20
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Loop time of 3.04082 on 4 procs for 400 steps with 1440 atoms
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Pair time (%) = 1.4256 (46.882)
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Neigh time (%) = 0.583372 (19.1847)
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Comm time (%) = 0.259614 (8.53763)
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Outpt time (%) = 0.0158296 (0.520571)
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Other time (%) = 0.756406 (24.8751)
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Nlocal: 360 ave 360 max 360 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 4060 ave 4060 max 4060 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 104865 ave 104966 max 104653 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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FullNghs: 209730 ave 209902 max 209521 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Total # of neighbors = 838918
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Ave neighs/atom = 582.582
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Neighbor list builds = 40
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Dangerous builds = 0
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ATC: created nodeset lbc with 1 nodes
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ATC: created nodeset rbc with 1 nodes
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Setting up run ...
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ATC: WARNING: material: [vacuum] cannot find heat_flux
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ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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Memory usage per processor = 55.72 Mbytes
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Step CPU TotEng PotEng AtC[1] Temp AtC[2]
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400 0 -2573.4199 -2642.0977 412.06718 20 20
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410 0.086 -2573.3989 -2643.8456 433.15262 20.515086 21.713906
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420 0.17 -2573.4227 -2646.1086 438.04239 21.167211 21.932978
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430 0.25 -2573.4509 -2647.2056 440.59304 21.478451 22.047254
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440 0.33 -2573.4593 -2646.2699 439.10407 21.203492 21.980544
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450 0.42 -2573.477 -2644.3183 435.54519 20.630023 21.821098
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460 0.5 -2573.492 -2643.0074 433.25785 20.243891 21.71862
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470 0.58 -2573.4972 -2642.6209 432.83341 20.12985 21.699605
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480 0.66 -2573.5082 -2642.5684 433.06695 20.111322 21.710068
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490 0.75 -2573.5206 -2642.9262 434.12535 20.211932 21.757486
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500 0.83 -2573.5404 -2643.6737 435.95443 20.42383 21.839434
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Loop time of 0.828515 on 4 procs for 100 steps with 1440 atoms
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Pair time (%) = 0.353792 (42.7019)
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Neigh time (%) = 0.145838 (17.6024)
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Comm time (%) = 0.0605463 (7.30781)
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Outpt time (%) = 0.00400335 (0.483195)
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Other time (%) = 0.264336 (31.9047)
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Nlocal: 360 ave 360 max 360 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 4060 ave 4060 max 4060 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 104762 ave 105086 max 104552 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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FullNghs: 209524 ave 209826 max 209318 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 838094
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Ave neighs/atom = 582.01
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Neighbor list builds = 10
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Dangerous builds = 0
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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Setting up run ...
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ATC: WARNING: material: [vacuum] cannot find heat_flux
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ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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Memory usage per processor = 55.72 Mbytes
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Step CPU TotEng PotEng AtC[1] Temp AtC[2]
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0 0 -2573.5404 -2643.6737 435.95443 20.42383 21.839434
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100 0.83 -2573.5201 -2644.6896 441.36654 20.725607 22.081908
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200 1.7 -2573.6986 -2641.8416 438.49489 19.844232 21.953252
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300 2.5 -2573.8026 -2646.5126 450.6649 21.174221 22.498496
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400 3.3 -2574.0076 -2641.6212 443.12147 19.690084 22.160533
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500 4.1 -2573.8428 -2644.4381 451.49978 20.558381 22.5359
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600 4.9 -2573.9961 -2641.9998 448.70746 19.803677 22.410798
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700 5.7 -2573.8774 -2643.3051 453.67192 20.218357 22.633217
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800 6.6 -2573.7077 -2642.9004 455.12598 20.149918 22.698362
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900 7.4 -2573.659 -2643.8164 458.91706 20.430858 22.868211
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1000 8.2 -2573.6515 -2645.0297 463.27029 20.786373 23.063246
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1100 9 -2573.739 -2643.1888 461.37312 20.224789 22.978248
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1200 9.9 -2573.8829 -2643.4916 463.51413 20.271065 23.07417
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1300 11 -2573.6889 -2642.1642 462.75357 19.941028 23.040095
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1400 12 -2573.6138 -2643.3131 466.83853 20.297442 23.223111
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1500 12 -2573.6377 -2644.037 469.86295 20.501291 23.358612
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1600 13 -2573.7132 -2642.1741 467.56259 19.936825 23.25555
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1700 14 -2573.6318 -2644.3408 473.44986 20.591494 23.519313
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1800 15 -2573.5331 -2645.0402 476.4419 20.823916 23.653363
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1900 16 -2573.4381 -2643.6765 475.25076 20.454439 23.599998
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2000 17 -2573.2109 -2643.7709 477.03683 20.548116 23.680017
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2100 17 -2572.7952 -2641.9155 475.13352 20.128847 23.594745
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2200 18 -2572.3464 -2644.6346 482.39664 21.051379 23.920149
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2300 19 -2572.1743 -2643.3235 481.25163 20.719688 23.86885
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2400 20 -2572.003 -2641.285 478.59356 20.175918 23.749762
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2500 21 -2571.9544 -2642.3789 482.04175 20.508634 23.904249
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2600 21 -2571.5378 -2645.5591 490.12091 21.556075 24.266214
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2700 22 -2571.194 -2643.2392 487.04142 20.980609 24.128245
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2800 23 -2570.7174 -2640.0345 482.27121 20.186156 23.91453
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2900 24 -2570.1078 -2642.3194 488.64361 21.029079 24.200027
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3000 25 -2569.629 -2639.2966 484.19967 20.288221 24.000929
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3100 26 -2569.2046 -2639.152 485.43842 20.369711 24.056428
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3200 26 -2568.7882 -2639.9226 488.49663 20.715389 24.193442
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3300 27 -2568.3921 -2642.7345 495.61975 21.649606 24.512574
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3400 28 -2567.891 -2642.4061 496.56031 21.699906 24.554713
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3500 29 -2567.427 -2639.0374 491.37897 20.853974 24.322578
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3600 30 -2566.8768 -2638.0079 490.88541 20.714401 24.300465
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3700 31 -2566.2734 -2639.3392 495.18518 21.277842 24.493104
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3800 31 -2565.7852 -2641.3533 500.73283 22.006534 24.741652
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3900 32 -2565.7265 -2638.1821 495.43581 21.100134 24.504333
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4000 33 -2565.6983 -2639.4683 499.03414 21.482923 24.665547
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4100 34 -2565.7639 -2639.2719 499.53281 21.406617 24.687888
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4200 35 -2565.625 -2640.6103 503.37081 21.836828 24.859839
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4300 36 -2565.4337 -2638.9291 501.16899 21.40294 24.761193
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4400 37 -2565.2841 -2638.0978 500.53725 21.204407 24.732889
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4500 37 -2564.9077 -2638.3346 502.30975 21.382989 24.812301
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4600 38 -2564.6232 -2642.1774 511.25728 22.58494 25.213171
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4700 39 -2564.1627 -2641.874 512.04261 22.630698 25.248355
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4800 40 -2563.7451 -2638.6352 506.82273 21.809095 25.014493
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4900 41 -2563.1698 -2638.5762 508.19932 21.959455 25.076167
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5000 42 -2562.7311 -2638.9256 510.23315 22.188955 25.167288
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5100 42 -2562.1789 -2637.2983 508.42366 21.875875 25.086218
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5200 43 -2561.8603 -2638.4362 511.81985 22.300012 25.238375
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5300 44 -2561.4518 -2638.6128 513.46746 22.470413 25.312192
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5400 45 -2561.0887 -2636.5462 510.54177 21.974325 25.181115
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5500 46 -2560.7913 -2637.674 513.91855 22.389358 25.332402
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5600 47 -2560.4293 -2635.6344 511.01724 21.900824 25.202416
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5700 47 -2559.956 -2638.664 518.41982 22.920936 25.534069
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5800 48 -2559.5294 -2636.8718 516.0703 22.523257 25.428805
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5900 49 -2559.2184 -2637.7882 518.98207 22.880675 25.559259
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6000 50 -2558.7839 -2637.881 520.33211 23.034231 25.619744
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6100 51 -2558.2076 -2636.2274 518.42834 22.720496 25.53445
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6200 52 -2557.7055 -2635.5853 518.46629 22.679729 25.536151
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6300 52 -2557.275 -2635.3449 519.15358 22.735109 25.566943
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6400 53 -2556.9861 -2634.0119 517.55898 22.431055 25.495501
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6500 54 -2556.6947 -2636.4319 523.44577 23.220628 25.759242
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6600 55 -2556.3261 -2633.5874 518.88303 22.499641 25.554822
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6700 56 -2556.0983 -2634.3646 521.38252 22.792298 25.666804
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6800 57 -2555.7606 -2632.5328 518.78459 22.357197 25.550411
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6900 57 -2555.2965 -2634.6317 524.15767 23.103559 25.791137
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7000 58 -2554.8934 -2637.194 530.43216 23.967159 26.072249
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7100 59 -2554.5446 -2635.57 528.22644 23.595759 25.973427
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7200 60 -2554.0567 -2631.7969 521.8733 22.639092 25.688792
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7300 61 -2553.516 -2636.3304 532.21316 24.116751 26.152042
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7400 62 -2553.2132 -2631.2954 523.12951 22.738664 25.745074
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7500 62 -2552.826 -2635.2341 532.13047 23.998434 26.148337
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7600 63 -2552.5036 -2632.0088 526.65649 23.153076 25.90309
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7700 64 -2552.022 -2632.2323 528.25595 23.358404 25.97475
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7800 65 -2551.57 -2633.2608 531.44638 23.789544 26.117688
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7900 66 -2551.255 -2632.3043 530.48366 23.602743 26.074556
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8000 66 -2550.8499 -2632.0816 531.11588 23.655854 26.102881
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8100 67 -2550.5837 -2631.3645 530.61796 23.524571 26.080573
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8200 68 -2550.5492 -2631.2585 531.09172 23.503718 26.101798
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8300 69 -2550.571 -2631.4011 532.00391 23.538904 26.142667
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8400 70 -2550.5563 -2634.2103 538.29195 24.361265 26.424385
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8500 71 -2550.3181 -2631.2702 533.28023 23.574444 26.199849
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8600 71 -2549.8887 -2632.7932 537.36071 24.143017 26.382663
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8700 72 -2549.4418 -2631.583 536.05745 23.920729 26.324274
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8800 73 -2549.0389 -2633.5074 540.85459 24.598449 26.539197
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8900 74 -2548.632 -2630.007 534.9072 23.69757 26.27274
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9000 75 -2548.5009 -2631.2347 538.06423 24.093293 26.414182
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9100 76 -2548.1807 -2629.7776 536.11497 23.762211 26.326851
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9200 76 -2548.013 -2628.7314 534.75002 23.506386 26.265699
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9300 77 -2547.7615 -2630.5208 539.22355 24.100708 26.466123
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9400 78 -2547.3193 -2629.0508 537.3089 23.801401 26.380342
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9500 79 -2546.9048 -2632.3171 544.87205 24.873305 26.719188
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9600 80 -2546.4783 -2631.3151 543.83909 24.705735 26.672909
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9700 80 -2546.0177 -2631.6459 545.58652 24.936195 26.751198
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9800 81 -2545.5995 -2630.0939 543.46879 24.606005 26.656319
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9900 82 -2545.3065 -2628.1317 540.38322 24.119904 26.518079
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10000 83 -2545.0477 -2631.2427 547.46396 25.101238 26.835312
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Loop time of 82.8827 on 4 procs for 10000 steps with 1440 atoms
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Pair time (%) = 35.3693 (42.6739)
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Neigh time (%) = 14.8104 (17.8691)
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Comm time (%) = 6.63117 (8.00066)
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Outpt time (%) = 0.101625 (0.122613)
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Other time (%) = 25.9702 (31.3337)
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Nlocal: 360 ave 360 max 360 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 4060 ave 4060 max 4060 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 104819 ave 104912 max 104720 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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FullNghs: 209638 ave 210108 max 209134 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 838550
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Ave neighs/atom = 582.326
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Neighbor list builds = 1000
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Dangerous builds = 0
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