forked from lijiext/lammps
208 lines
8.3 KiB
Groff
208 lines
8.3 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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1 by 1 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/c
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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/c, 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/c, 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) = 9.788 | 9.788 | 9.788 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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25 222.78953 -8188.1215 0 -8148.2941 9095.9003 19547.02
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50 300 -8149.7654 0 -8096.1353 10633.139 19684.382
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75 304.80657 -8163.4557 0 -8108.9665 7045.4555 19759.745
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100 300 -8173.6884 0 -8120.0584 5952.5197 19886.589
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Loop time of 1.46986 on 1 procs for 100 steps with 1912 atoms
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Performance: 5.878 ns/day, 4.083 hours/ns, 68.034 timesteps/s
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99.6% CPU use with 1 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 | 1.445 | 1.445 | 1.445 | 0.0 | 98.31
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Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.26
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Comm | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.09
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Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01
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Modify | 0.0038197 | 0.0038197 | 0.0038197 | 0.0 | 0.26
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Other | | 0.001095 | | | 0.07
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1672 ave 1672 max 1672 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23806 ave 23806 max 23806 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 47612 ave 47612 max 47612 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 47612
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Ave neighs/atom = 24.9017
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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) = 9.964 | 9.964 | 9.964 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300.39988 -8173.6884 0 -8137.8874 4992.9799 19894.297
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100 292.06374 -8177.7096 0 -8142.9021 2568.3756 19871.53
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200 306.69894 -8177.1357 0 -8140.584 874.24118 20047.24
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300 295.68216 -8172.9213 0 -8137.6825 -1049.0799 20091.759
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400 308.99955 -8169.6355 0 -8132.8096 -1785.9554 20121.698
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500 303.85688 -8163.9842 0 -8127.7712 -150.60892 20183.813
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600 300 -8157.7627 0 -8122.0093 1492.8514 20279.887
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700 300 -8148.1314 0 -8112.3781 3507.1949 20435.297
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800 300 -8139.1805 0 -8103.4272 3628.5908 20509.519
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900 305.03217 -8126.7741 0 -8090.421 5313.7881 20638.992
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1000 303.7648 -8112.1574 0 -8075.9554 7433.3181 20767.243
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1100 302.39719 -8096.1399 0 -8060.1009 9681.7685 20888.167
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1200 304.04919 -8080.7022 0 -8044.4663 11621.974 21011.532
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1300 303.56395 -8062.0984 0 -8025.9203 11410.793 21125.127
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1400 309.92338 -8046.0008 0 -8009.0648 12408.158 21246.05
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1500 300 -8034.7094 0 -7998.956 14845.312 21363.308
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1600 300 -8028.4585 0 -7992.7051 15120.908 21489.117
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1700 308.23904 -8015.9618 0 -7979.2265 14714.73 21612.483
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1800 300 -8013.5458 0 -7977.7924 11955.065 21737.07
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1900 300 -8012.2984 0 -7976.545 6667.1353 21854.329
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2000 300 -8025.6019 0 -7989.8485 2006.6545 21981.359
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2100 300 -8027.6823 0 -7991.9289 16.47633 22109.611
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2200 300 -8029.6905 0 -7993.9372 -603.98293 22224.427
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2300 300 -8033.2663 0 -7997.513 -464.68645 22351.457
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2400 300 -8040.6863 0 -8004.9329 -640.54641 22467.494
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2500 300 -8037.0332 0 -8001.2799 1504.2444 22587.196
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2600 300 -8036.0909 0 -8000.3375 4190.2052 22708.119
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2700 308.97892 -8028.5269 0 -7991.7035 5755.7418 22832.706
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2800 305.27189 -8023.8286 0 -7987.4469 2611.7551 22962.179
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2900 301.94251 -8017.4523 0 -7981.4675 358.11928 23078.216
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3000 305.67682 -8009.853 0 -7973.4231 -2345.487 23197.918
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Loop time of 48.351 on 1 procs for 3000 steps with 1912 atoms
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Performance: 5.361 ns/day, 4.477 hours/ns, 62.046 timesteps/s
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99.7% CPU use with 1 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 | 47.356 | 47.356 | 47.356 | 0.0 | 97.94
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Neigh | 0.79977 | 0.79977 | 0.79977 | 0.0 | 1.65
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Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.09
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Output | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.00
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Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.24
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Other | | 0.03404 | | | 0.07
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1662 ave 1662 max 1662 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23143 ave 23143 max 23143 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 46286 ave 46286 max 46286 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 46286
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Ave neighs/atom = 24.2082
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Neighbor list builds = 220
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Dangerous builds = 0
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Total wall time: 0:00:49
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