165 lines
10 KiB
Groff
165 lines
10 KiB
Groff
LAMMPS (22 Dec 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style atomic
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boundary p p p
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read_data data.fe
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Reading data file ...
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orthogonal box = (0 0 0) to (28.544 28.544 28.544)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2010 atoms
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reading velocities ...
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2010 velocities
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read_data CPU = 0.008 seconds
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pair_style meam
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pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
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thermo 10
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thermo_style custom step pe etotal fmax fnorm temp press
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thermo_modify format 4*6 %14.10f
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#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
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min_style fire
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min_modify abcfire yes
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minimize 0 1e-8 2000 2000
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.8
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ghost atom cutoff = 6.8
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binsize = 3.4, bins = 9 9 9
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) pair meam, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
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0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
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Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes
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Step PotEng TotEng Fmax Fnorm Temp Press
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0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
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10 -8635.2561 -8621.874 0.9035374930 8.2841652563 51.5321376919 24701.182
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20 -8638.1322 -8637.9357 0.2179866784 2.4553386624 0.7567028383 24392.093
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30 -8638.5411 -8633.5915 0.0704221916 0.9114623898 19.0603547295 24324.082
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40 -8638.7307 -8635.0354 0.0171101148 0.2845462418 14.2299231191 24249.07
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50 -8638.7764 -8638.7764 0.0232158425 0.1195248412 0.0000062096 24065.961
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60 -8638.7772 -8638.7578 0.0054237107 0.0968719805 0.0746392559 24063.887
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70 -8638.7786 -8638.753 0.0043159214 0.0867099619 0.0987414646 24064.322
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80 -8638.7809 -8638.7532 0.0029784363 0.0718894582 0.1066340300 24064.12
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90 -8638.7852 -8638.7546 0.0018278251 0.0423997876 0.1177458780 24063.572
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100 -8638.787 -8638.787 0.0313352366 0.0592265786 0.0000033266 24061.369
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110 -8638.787 -8638.7867 0.0055507072 0.0251576061 0.0012867761 24061.365
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120 -8638.7871 -8638.7858 0.0008575018 0.0226351789 0.0046770192 24061.379
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130 -8638.7871 -8638.7858 0.0014000595 0.0217216709 0.0049964508 24061.335
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140 -8638.7872 -8638.7858 0.0006775017 0.0193034293 0.0054090574 24061.226
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150 -8638.7875 -8638.7859 0.0004585222 0.0130851805 0.0063013510 24060.956
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160 -8638.7877 -8638.7877 0.0010772011 0.0058996438 0.0001742557 24060.59
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170 -8638.7877 -8638.7877 0.0016576920 0.0061269582 0.0001709578 24060.586
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180 -8638.7877 -8638.7877 0.0018537651 0.0062372856 0.0000309151 24060.583
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190 -8638.7877 -8638.7877 0.0004272120 0.0054160960 0.0000834607 24060.582
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200 -8638.7877 -8638.7877 0.0001840014 0.0052931259 0.0000900680 24060.579
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210 -8638.7877 -8638.7877 0.0001760180 0.0050705626 0.0001003210 24060.572
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220 -8638.7877 -8638.7877 0.0001537542 0.0044462229 0.0001267583 24060.552
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230 -8638.7878 -8638.7877 0.0000859055 0.0025350010 0.0001886971 24060.486
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240 -8638.7878 -8638.7878 0.0007620364 0.0019253589 0.0000000012 24060.446
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250 -8638.7878 -8638.7878 0.0000947804 0.0014613046 0.0000174347 24060.444
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260 -8638.7878 -8638.7878 0.0000795833 0.0013709865 0.0000226726 24060.441
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270 -8638.7878 -8638.7878 0.0000405720 0.0012093173 0.0000247925 24060.435
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280 -8638.7878 -8638.7878 0.0000257889 0.0007705466 0.0000286960 24060.418
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290 -8638.7878 -8638.7878 0.0022597503 0.0044779276 0.0000093289 24060.402
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300 -8638.7878 -8638.7878 0.0001024146 0.0003913964 0.0000019137 24060.402
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310 -8638.7878 -8638.7878 0.0000242009 0.0003432070 0.0000000383 24060.402
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320 -8638.7878 -8638.7878 0.0000111806 0.0003388136 0.0000000650 24060.402
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330 -8638.7878 -8638.7878 0.0000110924 0.0003360323 0.0000000743 24060.402
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340 -8638.7878 -8638.7878 0.0000108390 0.0003283691 0.0000000966 24060.402
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350 -8638.7878 -8638.7878 0.0000100246 0.0003039216 0.0000001652 24060.401
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360 -8638.7878 -8638.7878 0.0000069676 0.0002119841 0.0000003818 24060.398
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370 -8638.7878 -8638.7878 0.0000091366 0.0001096385 0.0000000024 24060.394
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380 -8638.7878 -8638.7878 0.0000092893 0.0000997325 0.0000001125 24060.393
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390 -8638.7878 -8638.7878 0.0000026972 0.0000829828 0.0000001453 24060.393
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400 -8638.7878 -8638.7878 0.0000074514 0.0000493254 0.0000001670 24060.392
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410 -8638.7878 -8638.7878 0.0000203634 0.0000306333 0.0000000098 24060.39
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420 -8638.7878 -8638.7878 0.0000115677 0.0000220538 0.0000000019 24060.39
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430 -8638.7878 -8638.7878 0.0000008102 0.0000152335 0.0000000025 24060.39
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440 -8638.7878 -8638.7878 0.0000004463 0.0000141273 0.0000000026 24060.39
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450 -8638.7878 -8638.7878 0.0000003931 0.0000112759 0.0000000030 24060.39
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460 -8638.7878 -8638.7878 0.0000162179 0.0000322336 0.0000000027 24060.39
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470 -8638.7878 -8638.7878 0.0000084605 0.0000166384 0.0000000000 24060.39
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480 -8638.7878 -8638.7878 0.0000009836 0.0000040497 0.0000000000 24060.39
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490 -8638.7878 -8638.7878 0.0000001096 0.0000035184 0.0000000000 24060.39
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500 -8638.7878 -8638.7878 0.0000001228 0.0000034837 0.0000000000 24060.39
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510 -8638.7878 -8638.7878 0.0000001057 0.0000033955 0.0000000000 24060.39
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520 -8638.7878 -8638.7878 0.0000000980 0.0000031508 0.0000000000 24060.39
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530 -8638.7878 -8638.7878 0.0000000743 0.0000023950 0.0000000001 24060.39
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540 -8638.7878 -8638.7878 0.0000001824 0.0000011703 0.0000000000 24060.39
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550 -8638.7878 -8638.7878 0.0000001347 0.0000010127 0.0000000000 24060.39
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560 -8638.7878 -8638.7878 0.0000000260 0.0000008355 0.0000000000 24060.39
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570 -8638.7878 -8638.7878 0.0000000276 0.0000005700 0.0000000000 24060.39
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580 -8638.7878 -8638.7878 0.0000019673 0.0000025344 0.0000000000 24060.39
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590 -8638.7878 -8638.7878 0.0000000738 0.0000001971 0.0000000000 24060.39
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600 -8638.7878 -8638.7878 0.0000000438 0.0000001704 0.0000000000 24060.39
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610 -8638.7878 -8638.7878 0.0000000147 0.0000001517 0.0000000000 24060.39
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620 -8638.7878 -8638.7878 0.0000000049 0.0000001266 0.0000000000 24060.39
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630 -8638.7878 -8638.7878 0.0000000299 0.0000000728 0.0000000000 24060.39
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640 -8638.7878 -8638.7878 0.0000000601 0.0000000936 0.0000000000 24060.39
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650 -8638.7878 -8638.7878 0.0000000276 0.0000000542 0.0000000000 24060.39
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660 -8638.7878 -8638.7878 0.0000000053 0.0000000389 0.0000000000 24060.39
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670 -8638.7878 -8638.7878 0.0000000022 0.0000000381 0.0000000000 24060.39
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680 -8638.7878 -8638.7878 0.0000000014 0.0000000372 0.0000000000 24060.39
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690 -8638.7878 -8638.7878 0.0000000010 0.0000000350 0.0000000000 24060.39
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700 -8638.7878 -8638.7878 0.0000000009 0.0000000286 0.0000000000 24060.39
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710 -8638.7878 -8638.7878 0.0000001052 0.0000001375 0.0000000000 24060.39
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715 -8638.7878 -8638.7878 0.0000000016 0.0000000097 0.0000000000 24060.39
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Loop time of 49.3625 on 1 procs for 715 steps with 2010 atoms
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99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-8539.41337824707 -8638.78776794075 -8638.78776794073
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Force two-norm initial, final = 149.22189 9.6882329e-09
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Force max component initial, final = 33.381261 1.5956604e-09
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 715 715
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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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---------------------------------------------------------------
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Pair | 49.292 | 49.292 | 49.292 | 0.0 | 99.86
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.04
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Output | 0.0029564 | 0.0029564 | 0.0029564 | 0.0 | 0.01
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.04925 | | | 0.10
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Nlocal: 2010 ave 2010 max 2010 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4128 ave 4128 max 4128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 113165 ave 113165 max 113165 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 226330 ave 226330 max 226330 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 226330
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Ave neighs/atom = 112.60199
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:49
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