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
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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) = 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 9095.9008 19547.02
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50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
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75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
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100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
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Loop time of 1.58103 on 1 procs for 100 steps with 1912 atoms
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Performance: 5.465 ns/day, 4.392 hours/ns, 63.250 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 | 1.5561 | 1.5561 | 1.5561 | 0.0 | 98.42
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Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.17
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Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.09
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Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01
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Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.24
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Other | | 0.001096 | | | 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 4992.9811 19894.297
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100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53
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200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24
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300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759
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400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698
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500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813
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600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887
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700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302
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800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519
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900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992
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1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243
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1100 304.14047 -8096.5041 0 -8060.2573 9646.6976 20888.167
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1200 302.78457 -8080.5931 0 -8044.5079 11516.209 20995.917
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1300 308.67054 -8061.6724 0 -8024.8857 11496.479 21130.013
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1400 309.8301 -8046.27 0 -8009.3452 12926.835 21247.271
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1500 300 -8035.0321 0 -7999.2788 15346.455 21370.637
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1600 300 -8030.6657 0 -7994.9123 14802.869 21496.446
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1700 300 -8024.5251 0 -7988.7718 13176.923 21611.262
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1800 300 -8022.9963 0 -7987.243 10260.665 21741.956
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1900 300 -8028.0522 0 -7992.2988 6955.1367 21867.765
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2000 300 -8037.2708 0 -8001.5175 3520.3749 21987.467
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2100 300 -8035.9945 0 -8000.2412 3237.6121 22109.611
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2200 300 -8036.1882 0 -8000.4348 4295.1386 22223.205
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2300 300 -8032.7689 0 -7997.0155 6231.2346 22355.121
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2400 300 -8034.6621 0 -7998.9088 8585.3799 22468.716
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2500 300 -8031.7774 0 -7996.0241 11627.871 22587.196
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2600 300 -8024.032 0 -7988.2786 16254.69 22716.669
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2700 308.64215 -8017.407 0 -7980.6237 18440.226 22835.149
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2800 300 -8015.7348 0 -7979.9814 17601.716 22957.293
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2900 305.82558 -8013.7448 0 -7977.2972 14123.494 23089.209
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3000 300 -8011.0289 0 -7975.2755 9957.2884 23205.247
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Loop time of 51.9315 on 1 procs for 3000 steps with 1912 atoms
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Performance: 4.991 ns/day, 4.808 hours/ns, 57.768 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 | 50.918 | 50.918 | 50.918 | 0.0 | 98.05
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Neigh | 0.81033 | 0.81033 | 0.81033 | 0.0 | 1.56
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Comm | 0.047331 | 0.047331 | 0.047331 | 0.0 | 0.09
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Output | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.00
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Modify | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.23
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Other | | 0.03606 | | | 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: 23557 ave 23557 max 23557 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 47114 ave 47114 max 47114 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 47114
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Ave neighs/atom = 24.6412
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Neighbor list builds = 221
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Dangerous builds = 0
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Total wall time: 0:00:53
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