forked from lijiext/lammps
208 lines
8.2 KiB
Groff
208 lines
8.2 KiB
Groff
LAMMPS (19 May 2017)
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using 1 OpenMP thread(s) per MPI task
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# 3d metal shear simulation
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units metal
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boundary s s p
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atom_style atomic
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lattice fcc 3.52
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Lattice spacing in x,y,z = 3.52 3.52 3.52
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region box block 0 16.0 0 10.0 0 2.828427
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create_box 3 box
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Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
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2 by 2 by 1 MPI processor grid
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lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
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Lattice spacing in x,y,z = 3.52 4.97803 4.97803
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create_atoms 1 box
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Created 1912 atoms
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pair_style meam
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pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
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Reading potential file library.meam with DATE: 2012-06-29
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Reading potential file Ni.meam with DATE: 2007-06-11
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neighbor 0.3 bin
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neigh_modify delay 5
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region lower block INF INF INF 0.9 INF INF
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region upper block INF INF 6.1 INF INF INF
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group lower region lower
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264 atoms in group lower
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group upper region upper
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264 atoms in group upper
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group boundary union lower upper
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528 atoms in group boundary
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group mobile subtract all boundary
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1384 atoms in group mobile
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set group lower type 2
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264 settings made for type
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set group upper type 3
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264 settings made for type
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# void
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#region void cylinder z 8 5 2.5 INF INF
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#delete_atoms region void
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# temp controllers
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compute new3d mobile temp
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compute new2d mobile temp/partial 0 1 1
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# equilibrate
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velocity mobile create 300.0 5812775 temp new3d
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fix 1 all nve
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fix 2 boundary setforce 0.0 0.0 0.0
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new3d
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thermo 25
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thermo_modify temp new3d
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WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
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timestep 0.001
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run 100
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Neighbor list info ...
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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 = 4.3
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ghost atom cutoff = 4.3
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binsize = 2.15, bins = 27 17 5
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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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Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
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25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
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50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
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75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
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100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
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Loop time of 0.482293 on 4 procs for 100 steps with 1912 atoms
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Performance: 17.914 ns/day, 1.340 hours/ns, 207.343 timesteps/s
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98.7% CPU use with 4 MPI tasks x 1 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 | 0.44374 | 0.45604 | 0.46922 | 1.4 | 94.56
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Neigh | 0.0047338 | 0.0049097 | 0.0051899 | 0.2 | 1.02
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Comm | 0.0054841 | 0.019044 | 0.031472 | 6.9 | 3.95
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Output | 0.00012755 | 0.00013644 | 0.00015831 | 0.0 | 0.03
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Modify | 0.0011139 | 0.0011852 | 0.0012643 | 0.2 | 0.25
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Other | | 0.0009753 | | | 0.20
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Nlocal: 478 ave 492 max 465 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 809 ave 822 max 795 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 5916 ave 6133 max 5658 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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FullNghs: 11832 ave 12277 max 11299 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Total # of neighbors = 47328
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Ave neighs/atom = 24.7531
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Neighbor list builds = 5
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Dangerous builds = 0
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# shear
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velocity upper set 1.0 0 0
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velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
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unfix 3
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new2d
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#dump 1 all atom 500 dump.meam.shear
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#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
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#dump_modify 2 pad 4
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#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
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#dump_modify 3 pad 4
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thermo 100
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thermo_modify temp new2d
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WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
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reset_timestep 0
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run 3000
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Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93
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100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765
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200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877
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300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714
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400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012
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500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256
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600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848
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700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046
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800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183
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900 304.61422 -8126.9246 0 -8090.6214 6654.0963 20640.213
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1000 300 -8113.8464 0 -8078.0931 7760.1239 20768.465
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1100 300.17873 -8097.7469 0 -8061.9722 8438.126 20874.731
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1200 306.01441 -8083.3367 0 -8046.8665 10835.586 20994.432
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1300 300 -8067.022 0 -8031.2686 11216.067 21126.348
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1400 300 -8053.223 0 -8017.4697 10570.206 21253.378
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1500 300 -8043.4849 0 -8007.7315 11360.766 21375.523
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1600 300 -8034.621 0 -7998.8676 11371.584 21498.889
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1700 300 -8028.6783 0 -7992.925 9596.524 21613.705
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1800 300 -8033.0818 0 -7997.3285 8767.2651 21743.178
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1900 303.18912 -8035.194 0 -7999.0606 8059.9558 21859.215
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2000 300 -8025.0327 0 -7989.2794 9305.7521 21980.138
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2100 300 -8041.4626 0 -8005.7092 6623.8789 22108.39
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2200 300 -8040.3133 0 -8004.5599 7512.9368 22225.648
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2300 300 -8055.6567 0 -8019.9033 8281.354 22344.128
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2400 304.05922 -8050.289 0 -8014.0518 11964.826 22476.044
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2500 305.75646 -8037.0481 0 -8000.6087 16594.032 22595.746
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2600 307.71105 -8031.2253 0 -7994.5529 18381.745 22708.119
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2700 307.397 -8026.5338 0 -7989.8988 13944.653 22829.042
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2800 309.3455 -8020.2305 0 -7983.3634 7037.4046 22954.851
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2900 301.2859 -8010.4731 0 -7974.5665 3843.8972 23072.109
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3000 303.29908 -8000.0395 0 -7963.8929 364.90172 23207.69
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Loop time of 14.5278 on 4 procs for 3000 steps with 1912 atoms
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Performance: 17.842 ns/day, 1.345 hours/ns, 206.500 timesteps/s
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99.4% CPU use with 4 MPI tasks x 1 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 | 13.872 | 13.929 | 13.998 | 1.4 | 95.88
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Neigh | 0.20891 | 0.21114 | 0.21272 | 0.3 | 1.45
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Comm | 0.25364 | 0.32377 | 0.37706 | 8.9 | 2.23
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Output | 0.0011427 | 0.0012097 | 0.0013931 | 0.3 | 0.01
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Modify | 0.033687 | 0.033991 | 0.034694 | 0.2 | 0.23
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Other | | 0.02871 | | | 0.20
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Nlocal: 478 ave 509 max 445 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 804 ave 845 max 759 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 5827 ave 6177 max 5496 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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FullNghs: 11654 ave 12330 max 11039 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Total # of neighbors = 46616
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Ave neighs/atom = 24.3808
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Neighbor list builds = 223
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Dangerous builds = 0
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Total wall time: 0:00:15
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