forked from lijiext/lammps
204 lines
10 KiB
Groff
204 lines
10 KiB
Groff
LAMMPS (20 Jan 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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1 by 1 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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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 5.0
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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 200 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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Memory usage per processor = 4.44159 Mbytes
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Step Temp E_pair Press 10[3] 10
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0 25.701528 -2.2032569 3.1039469 1 1
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100 27.623422 -6.228166 2.6542136 1 1
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200 33.35302 -15.746749 3.2018248 1 1
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300 39.17734 -24.1557 4.9116986 1 1
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400 41.660701 -27.615203 8.6214672 1 1
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500 37.155021 -24.097062 3.2656511 1 1
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600 35.073269 -21.540753 2.3563146 1 1
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700 36.834048 -22.263806 3.9446575 1 1
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800 38.779544 -24.439636 5.2926515 1 1
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900 37.764544 -24.918222 4.1067761 1 1
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1000 39.214315 -25.607167 5.7436264 1 1
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1100 34.711773 -22.939107 3.8075193 1 1
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1200 32.350981 -21.801614 5.4992314 1 1
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1300 31.087697 -19.400319 7.0568771 1 1
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1400 30.305238 -17.852561 5.272329 1 1
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1500 26.876554 -15.614136 1.7313695 1 1
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1600 25.520319 -14.820378 1.1610394 1 1
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1700 25.583866 -13.603046 1.1045813 1 1
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1800 25.475452 -13.121538 2.0386901 1 1
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1900 25.53171 -12.007373 2.1202605 1 1
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2000 25.959412 -13.074754 1.8072299 1 1
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2100 28.127374 -14.657159 1.2365137 1 1
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2200 26.811943 -12.963554 2.0979841 1 1
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2300 25.754468 -12.882263 1.9859074 1 1
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2400 26.397386 -13.50675 1.8439925 1 1
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2500 26.226779 -13.176545 2.0562487 1 1
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2600 26.36113 -13.830312 2.7656768 1 1
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2700 26.091842 -14.507808 3.5103247 1 1
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2800 25.859086 -14.020446 1.774521 1 1
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2900 21.897888 -13.158283 0.48699163 1 1
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3000 20.406116 -11.204565 -0.5964511 1 1
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3100 20.858327 -10.337012 0.11898702 1 1
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3200 21.516837 -10.333517 0.2641953 1 1
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3300 23.07237 -11.291785 1.2081954 1 1
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3400 25.392241 -13.247098 0.7030958 1 1
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3500 25.819429 -12.675177 2.033555 1 1
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3600 25.037231 -12.366459 2.0793386 1 1
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3700 23.944539 -11.027573 0.57647796 1 1
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3800 22.676166 -10.405731 0.23488488 1 1
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3900 21.075382 -9.4705914 0.032027373 1 1
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4000 23.816723 -11.168738 0.7446704 1 1
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4100 24.557566 -11.359442 1.4192388 1 1
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4200 23.474589 -11.38847 1.2289527 1 1
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4300 21.936191 -11.309198 -0.81923475 1 1
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4400 21.802163 -10.399593 -0.298252 1 1
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4500 22.192284 -10.539866 0.38230469 1 1
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4600 23.651684 -10.740589 1.4685321 1 1
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4700 23.1095 -11.95823 0.43469901 1 1
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4800 22.671084 -11.201971 0.5766232 1 1
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4900 22.115308 -11.036275 0.30521409 1 1
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5000 21.965557 -10.441122 -0.59235266 1 1
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5100 23.249361 -11.187019 0.33204798 1 1
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5200 22.951101 -11.280229 0.29317484 1 1
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5300 22.536559 -10.274024 0.57603522 1 1
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5400 23.081711 -10.926673 -0.7206378 1 1
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5500 24.110978 -12.081003 -0.49696138 1 1
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5600 24.60867 -11.808475 1.9153035 1 1
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5700 24.91524 -13.572414 0.23887774 1 1
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5800 23.596848 -12.042942 0.53692521 1 1
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5900 22.723517 -11.302192 1.1883397 1 1
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6000 22.65384 -10.775043 1.008983 1 1
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6100 22.795472 -10.948454 -0.11394295 1 1
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6200 21.805601 -11.073296 -0.37848264 1 1
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6300 23.531974 -12.3398 -0.31023717 1 1
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6400 23.788692 -12.00087 1.0778684 1 1
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6500 23.09771 -11.451539 0.58575792 1 1
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6600 22.532906 -11.202202 -0.43541813 1 1
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6700 23.154697 -10.329622 0.2217121 1 1
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6800 22.523842 -9.8783418 0.14986428 1 1
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6900 23.122939 -10.663183 -0.039039378 1 1
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7000 24.608416 -10.970679 0.74360604 1 1
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7100 24.166564 -11.487147 0.64387099 1 1
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7200 23.686058 -10.715896 1.2925085 1 1
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7300 21.736425 -10.352004 1.0764821 1 1
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7400 21.756938 -10.074508 1.0701387 1 1
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7500 22.323591 -11.203855 -0.36457356 1 1
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7600 22.730259 -10.662609 0.73122128 1 1
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7700 23.202667 -11.659299 0.7119523 1 1
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7800 23.471274 -11.74546 0.84848437 1 1
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7900 23.949693 -11.305441 1.1163795 1 1
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8000 22.47431 -10.130036 -0.066154223 1 1
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8100 21.305517 -9.523347 0.21062991 1 1
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8200 22.14769 -10.939055 -0.33086967 1 1
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8300 22.581082 -10.60462 0.56817072 1 1
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8400 21.856655 -9.8759247 0.60046875 1 1
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8500 22.971535 -10.126406 0.46814301 1 1
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8600 21.888692 -10.223103 0.29953654 1 1
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8700 21.93789 -9.7821619 0.51904139 1 1
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8800 23.068366 -9.4753396 1.3557868 1 1
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8900 21.011634 -9.5857411 -0.13494832 1 1
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9000 23.266565 -10.310167 0.096937028 1 1
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9100 24.112118 -11.204616 0.20521367 1 1
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9200 24.11651 -11.994971 0.060396253 1 1
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9300 22.453882 -11.015744 -0.33537139 1 1
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9400 21.910618 -9.319849 0.74015472 1 1
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9500 22.605739 -9.7058087 -0.054051974 1 1
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9600 22.758713 -9.2000096 1.1199546 1 1
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9700 22.547301 -11.348949 -0.84949978 1 1
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9800 22.247969 -9.6757072 1.0696272 1 1
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9900 22.906215 -11.062401 -0.54889231 1 1
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10000 22.67397 -10.692979 0.57023228 1 1
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Loop time of 1.70238 on 1 procs for 10000 steps with 361 atoms
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Pair time (%) = 0.492921 (28.9548)
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Bond time (%) = 0.2415 (14.1861)
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Neigh time (%) = 0.832589 (48.9074)
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Comm time (%) = 0.0141609 (0.831829)
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Outpt time (%) = 0.00105119 (0.0617482)
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Other time (%) = 0.120155 (7.05806)
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Nlocal: 361 ave 361 max 361 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2706 ave 2706 max 2706 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2706
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Ave neighs/atom = 7.49584
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Ave special neighs/atom = 5.61773
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Neighbor list builds = 4877
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Dangerous builds = 0
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