forked from lijiext/lammps
212 lines
11 KiB
Groff
212 lines
11 KiB
Groff
LAMMPS (30 Apr 2015)
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# 2d circle of particles inside a box with LJ walls
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variable b index 0
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variable x index 50
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variable y index 20
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variable d index 20
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variable v index 5
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variable w index 2
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units lj
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dimension 2
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atom_style bond
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boundary f f p
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lattice hex 0.85
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Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
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region box block 0 $x 0 $y -0.5 0.5
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region box block 0 50 0 $y -0.5 0.5
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region box block 0 50 0 20 -0.5 0.5
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create_box 1 box bond/types 1 extra/bond/per/atom 6
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Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
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2 by 2 by 1 MPI processor grid
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region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
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region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
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region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
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region circle sphere 11 6.7735026918962581988 0.0 10
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create_atoms 1 region circle
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Created 361 atoms
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mass 1 1.0
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velocity all create 0.5 87287 loop geom
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velocity all set $v $w 0 sum yes
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velocity all set 5 $w 0 sum yes
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velocity all set 5 2 0 sum yes
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pair_style lj/cut 2.5
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pair_coeff 1 1 10.0 1.0 2.5
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bond_style harmonic
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bond_coeff 1 10.0 1.2
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# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
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special_bonds lj/coul 0 1 1
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0 = max # of 1-2 neighbors
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1 = max # of special neighbors
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create_bonds all all 1 1.0 1.5
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Neighbor list info ...
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2 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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master list distance cutoff = 2.8
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Added 1014 bonds, new total = 1014
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6 = max # of 1-2 neighbors
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6 = max # of special neighbors
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
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fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
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fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
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fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
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comm_style tiled
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comm_modify cutoff 7.5
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fix 10 all balance 50 0.9 rcb
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#compute 1 all property/atom proc
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#variable p atom (c_1%10)+1
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#dump 2 all custom 50 tmp.dump id v_p x y z
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#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
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#variable colors string # "red green blue yellow white # purple pink orange lime gray"
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#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
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thermo_style custom step temp epair press f_10[3] f_10
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thermo 100
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run 10000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 2.8
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Memory usage per processor = 4.49421 Mbytes
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Step Temp E_pair Press 10[3] 10
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0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
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100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
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200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
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300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
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400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
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500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906
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600 35.059889 -21.524278 2.3728491 1.3296399 1.0083102
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700 36.70511 -21.983922 3.2995382 1.3296399 1.0083102
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800 39.544113 -25.668506 4.3051292 1.3961219 1.0083102
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900 38.236932 -24.85113 4.4814452 1.3518006 1.0193906
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1000 38.175529 -24.820944 4.3661055 1.3850416 1.0193906
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1100 35.623824 -24.528094 3.3385336 1.1634349 1.0193906
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1200 32.422965 -21.934018 2.8969653 1.2299169 1.0083102
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1300 32.618431 -22.373006 5.107919 1.1966759 1.0193906
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1400 31.664577 -21.463509 5.3615846 1.0637119 1.0193906
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1500 29.454688 -18.680119 1.7753426 1.1191136 1.0193906
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1600 27.501727 -14.876138 2.3398643 1.2077562 1.0193906
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1700 27.866536 -13.108648 1.2566274 1.1966759 1.0083102
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1800 25.972831 -13.376163 0.57902768 1.1080332 1.0083102
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1900 26.060814 -13.210919 1.4830041 1.1745152 1.0083102
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2000 27.627284 -14.114575 1.5280792 1.1966759 1.0193906
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2100 28.313367 -14.925751 1.0274243 1.1634349 1.0193906
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2200 28.822411 -15.124962 2.8216534 1.1412742 1.0193906
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2300 27.047051 -12.884253 1.0579767 1.1634349 1.0083102
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2400 26.519554 -11.630415 1.0674913 1.1191136 1.0304709
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2500 26.433921 -11.135254 1.6627039 1.1301939 1.0193906
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2600 26.511542 -12.314493 2.6010903 1.1523546 1.0083102
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2700 26.717184 -14.585408 2.5713124 1.2077562 1.0083102
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2800 23.784413 -13.515392 2.7637551 1.1080332 1.0083102
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2900 22.686901 -12.65614 0.23590728 1.0526316 1.0193906
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3000 21.989274 -12.037913 -0.12189884 1.0747922 1.0083102
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3100 21.459643 -10.838536 -0.13927178 1.0858726 1.0083102
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3200 21.447858 -9.5506136 -0.25000948 1.1412742 1.0193906
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3300 24.230145 -12.171815 -0.064425349 1.0969529 1.0083102
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3400 25.922528 -13.122673 0.91419468 1.0526316 1.0083102
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3500 25.953753 -13.159856 2.7631161 1.0637119 1.0193906
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3600 23.320567 -12.058859 0.1925114 1.0526316 1.0193906
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3700 22.677482 -10.562665 -0.27036923 1.1080332 1.0304709
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3800 21.247981 -9.7150135 -0.85944746 1.1634349 1.0193906
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3900 22.887899 -9.3023309 0.59683423 1.0969529 1.0083102
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4000 22.882827 -10.817154 0.32165908 1.1523546 1.0193906
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4100 23.869276 -12.014864 2.0573252 1.0637119 1.0193906
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4200 23.935203 -11.819306 2.6640206 1.1191136 1.0304709
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4300 22.43275 -10.921626 -0.63687698 1.1080332 1.0083102
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4400 22.612491 -9.5707892 0.0010427069 1.0637119 1.0304709
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4500 21.932975 -9.8099253 0.15313163 1.0969529 1.0193906
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4600 23.237497 -10.25508 0.3714454 1.0415512 1.0304709
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4700 22.741047 -10.68051 0.61609134 1.1301939 1.0193906
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4800 25.966841 -12.621958 0.59130321 1.0969529 1.0083102
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4900 23.023906 -11.458084 0.74539849 1.0637119 1.0083102
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5000 23.095396 -11.063844 0.15179661 1.0637119 1.0083102
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5100 22.273803 -10.699138 -0.36579473 1.0858726 1.0304709
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5200 21.964741 -10.832757 0.40938414 1.0637119 1.0083102
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5300 23.622698 -12.019574 0.77511221 1.0969529 1.0304709
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5400 24.31985 -11.259647 1.6883945 1.1080332 1.0083102
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5500 24.834183 -12.10115 2.0430755 1.0747922 1.0083102
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5600 22.791594 -10.789444 0.53857403 1.0969529 1.0083102
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5700 22.795446 -11.295696 -0.88274492 1.0415512 1.0083102
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5800 22.039383 -10.102102 0.30641309 1.0526316 1.0083102
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5900 23.331218 -10.505918 0.79328729 1.0747922 1.0083102
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6000 22.977541 -11.176816 0.48467394 1.0637119 1.0083102
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6100 23.040526 -11.52354 1.7967085 1.1523546 1.0083102
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6200 24.308422 -12.014562 0.52150425 1.0526316 1.0083102
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6300 23.61942 -11.408861 1.0102285 1.0637119 1.0193906
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6400 23.60983 -11.211355 0.1224836 1.0526316 1.0304709
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6500 21.302081 -9.803799 0.57468586 1.1301939 1.0193906
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6600 21.612193 -9.1629321 0.72666959 1.1301939 1.0193906
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6700 21.302518 -9.4569836 -0.24332121 1.0526316 1.0193906
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6800 21.578535 -9.8915724 1.23932 1.0858726 1.0083102
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6900 24.126117 -11.162813 0.62542721 1.0526316 1.0083102
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7000 22.624861 -10.556037 0.38965332 1.0747922 1.0193906
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7100 22.907596 -10.302834 0.6386941 1.0304709 1.0193906
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7200 22.974879 -10.675305 0.52408884 1.0304709 1.0083102
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7300 22.682799 -10.713299 0.71434829 1.0858726 1.0083102
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7400 22.433697 -10.265296 1.1411008 1.0747922 1.0193906
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7500 22.980065 -10.19609 1.2115133 1.0747922 1.0083102
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7600 22.332841 -10.647313 0.60858161 1.0526316 1.0083102
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7700 21.387514 -9.7160718 0.57914542 1.1080332 1.0193906
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7800 22.06494 -10.292103 0.94201435 1.0747922 1.0083102
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7900 22.414485 -10.360308 0.91178874 1.0193906 1.0193906
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8000 22.630872 -10.241613 0.63847707 1.0415512 1.0083102
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8100 21.533534 -11.082806 -1.5556566 1.0747922 1.0083102
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8200 23.249535 -9.7980665 -0.2334259 1.1080332 1.0193906
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8300 22.370005 -10.211296 0.13670361 1.0526316 1.0304709
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8400 22.759151 -10.100097 -0.44962752 1.0415512 1.0083102
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8500 20.921203 -9.8645137 -0.3917138 1.0637119 1.0193906
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8600 21.531483 -9.9426258 -1.2233277 1.0415512 1.0083102
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8700 22.487905 -10.52549 -0.6980146 1.0747922 1.0083102
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8800 22.664685 -10.776054 0.39148459 1.0969529 1.0083102
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8900 22.436035 -10.96073 -0.12250163 1.0637119 1.0083102
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9000 23.259319 -11.034259 0.59546689 1.1191136 1.0083102
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9100 23.478165 -11.431904 0.43011936 1.0637119 1.0083102
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9200 22.395609 -10.892037 0.49834247 1.0747922 1.0193906
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9300 23.146971 -10.457726 1.1898306 1.0637119 1.0193906
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9400 23.479977 -11.222082 0.18802396 1.0193906 1.0083102
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9500 23.777499 -11.390102 0.55777057 1.0304709 1.0083102
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9600 23.526537 -10.48368 1.7240638 1.0526316 1.0193906
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9700 23.217989 -10.430903 0.59760013 1.0526316 1.0083102
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9800 21.778641 -10.236025 -0.47728369 1.0969529 1.0193906
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9900 21.907179 -9.3049478 0.063666578 1.0415512 1.0193906
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10000 22.826325 -10.154072 0.57983512 1.0858726 1.0193906
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Loop time of 0.83739 on 4 procs for 10000 steps with 361 atoms
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Pair time (%) = 0.134644 (16.079)
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Bond time (%) = 0.0604264 (7.21604)
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Neigh time (%) = 0.299745 (35.7952)
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Comm time (%) = 0.215892 (25.7815)
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Outpt time (%) = 0.00196391 (0.234528)
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Other time (%) = 0.124719 (14.8938)
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Nlocal: 90.25 ave 92 max 88 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Nghost: 195.75 ave 203 max 179 min
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Histogram: 1 0 0 0 0 0 0 0 1 2
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Neighs: 638 ave 733 max 552 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Total # of neighbors = 2552
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Ave neighs/atom = 7.06925
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Ave special neighs/atom = 5.61773
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Neighbor list builds = 4898
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Dangerous builds = 0
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