forked from lijiext/lammps
186 lines
8.4 KiB
Groff
186 lines
8.4 KiB
Groff
LAMMPS (1 Feb 2014)
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.m-HfO2
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triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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1500 atoms
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#read_data data.t-HfO2
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#read_data data.c-HfO2
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mass 1 178.0
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group type1 type 1
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500 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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1000 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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pair_style comb
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pair_coeff * * ffield.comb Hf O
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neighbor 0.5 bin
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neigh_modify every 10 delay 10 check yes
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
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thermo_modify norm yes
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fix 1 all nvt temp 300.0 300.0 0.1
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thermo 1
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run 1
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Memory usage per processor = 5.22718 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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0 0 -9.4477472 -9.4477472 5.2079787 -14.655726 -34059.556 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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Loop time of 0.0313838 on 4 procs for 1 steps with 1500 atoms
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Pair time (%) = 0.0305235 (97.2589)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000760198 (2.42226)
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Outpt time (%) = 4.77433e-05 (0.152127)
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Other time (%) = 5.23329e-05 (0.166751)
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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fix 2 all qeq/comb 1 0.003 file fq.out
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run 5
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Memory usage per processor = 6.92136 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011
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2 0.17033122 -10.093906 -10.093928 2.6584859 -12.752413 -258416.14 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011
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3 0.37132596 -10.093907 -10.093955 2.658471 -12.752426 -258451.18 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011
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4 0.65401191 -10.093909 -10.093993 2.6584487 -12.752442 -258502.27 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011
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5 1.0182646 -10.093912 -10.094043 2.6584191 -12.752462 -258569.36 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011
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6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011
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Loop time of 0.215946 on 4 procs for 5 steps with 1500 atoms
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Pair time (%) = 0.152745 (70.7329)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00467187 (2.16344)
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Outpt time (%) = 0.000242293 (0.112201)
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Other time (%) = 0.058287 (26.9915)
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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fix 1 all box/relax aniso 0.0 vmax 0.0002
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# should minimize to higher tolerance in practice
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#minimize 1.0e-12 1.0e-18 1000 10000
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minimize 1.0e-4 1.0e-6 1000 10000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 7.6363 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011
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7 1.4639339 -10.094807 -10.094996 2.6556904 -12.750686 -259455.34 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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Loop time of 0.121192 on 4 procs for 1 steps with 1500 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-10.0941049618 -10.0941049618 -10.0949959801
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Force two-norm initial, final = 5418.49 5437.46
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Force max component initial, final = 4082.68 4098.38
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Final line search alpha, max atom move = 4.89874e-08 0.000200769
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Iterations, force evaluations = 1 1
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Pair time (%) = 0.0610258 (50.3547)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00184089 (1.51899)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.0583253 (48.1264)
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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min_modify dmax 0.005 line quadratic
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#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 element Hf O
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#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 2 element Hf O
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#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 2 element Hf O
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velocity all create 300.1 2398378
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run 10
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Memory usage per processor = 6.92136 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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7 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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8 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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9 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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10 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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11 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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12 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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13 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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14 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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15 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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16 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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17 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681
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Loop time of 0.431377 on 4 procs for 10 steps with 1500 atoms
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Pair time (%) = 0.305476 (70.8142)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00917089 (2.12596)
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Outpt time (%) = 0.000487924 (0.113108)
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Other time (%) = 0.116242 (26.9467)
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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