forked from lijiext/lammps
192 lines
10 KiB
Groff
192 lines
10 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 atomic
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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
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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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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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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
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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 # 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 = 2.47688 Mbytes
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Step Temp E_pair Press 10[3] 10
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0 25.701528 -29.143179 -1.2407285 1 1
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100 26.269576 -29.713313 7.9052334 1 1
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200 26.368336 -29.809962 1.6412462 1 1
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300 26.479082 -29.920083 2.3678653 1 1
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400 26.522239 -29.965537 6.6787858 1 1
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500 25.725591 -29.168034 0.67065285 1 1
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600 26.247693 -29.692706 7.9887712 1 1
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700 26.237368 -29.676926 1.5987214 1 1
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800 25.889643 -29.431589 4.6160859 1 1
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900 23.635295 -27.372963 9.029962 1 1
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1000 22.571904 -25.87422 1.8936085 1 1
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1100 17.493795 -21.447274 9.502619 1 1
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1200 17.214459 -20.726964 6.3578933 1 1
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1300 16.424366 -19.75746 3.9025348 1 1
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1400 15.09282 -18.172384 1.7966088 1 1
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1500 13.669129 -16.736191 1.3320876 1 1
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1600 13.518191 -16.481254 2.2474968 1 1
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1700 13.840191 -16.808798 1.848689 1 1
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1800 12.705797 -15.654395 2.6658475 1 1
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1900 12.560112 -15.376796 1.6651246 1 1
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2000 12.11219 -14.943991 1.2347207 1 1
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2100 11.681161 -14.453803 1.1856253 1 1
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2200 11.380134 -14.15437 1.0983288 1 1
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2300 11.404137 -14.206989 1.0886428 1 1
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2400 11.267361 -14.00915 1.1353313 1 1
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2500 11.086288 -13.866685 1.5189761 1 1
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2600 11.241757 -14.031809 1.6088858 1 1
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2700 10.741715 -13.522752 1.2648051 1 1
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2800 10.594219 -13.461001 1.2068865 1 1
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2900 10.497917 -13.243311 0.90549881 1 1
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3000 9.8887944 -12.633322 1.2014467 1 1
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3100 10.046064 -12.757462 0.72911664 1 1
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3200 9.8202521 -12.544235 0.85793687 1 1
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3300 9.9932983 -12.729524 1.3692879 1 1
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3400 9.4389164 -12.132571 0.83559817 1 1
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3500 9.4456791 -12.154808 1.2415677 1 1
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3600 9.4291752 -12.13391 1.1892815 1 1
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3700 9.2656145 -11.994284 0.93597208 1 1
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3800 9.6833674 -12.407022 1.4696321 1 1
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3900 9.2075262 -11.996657 1.0201833 1 1
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4000 8.704708 -11.395839 1.5366945 1 1
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4100 8.496226 -11.160512 0.98385093 1 1
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4200 8.5566638 -11.241219 0.84428298 1 1
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4300 8.3079987 -10.963542 0.96552044 1 1
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4400 8.0878014 -10.695296 0.9598929 1 1
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4500 7.8974753 -10.510996 0.67253552 1 1
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4600 7.9008492 -10.511956 0.80200878 1 1
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4700 7.8469401 -10.46341 0.91408186 1 1
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4800 7.8237062 -10.478701 0.80709563 1 1
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4900 7.9248576 -10.569715 0.93955604 1 1
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5000 7.8285795 -10.450559 0.72760696 1 1
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5100 7.8176003 -10.433727 1.0046395 1 1
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5200 7.930586 -10.543139 1.1883254 1 1
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5300 7.4014327 -10.200353 1.2717149 1 1
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5400 7.3398704 -9.9377313 0.8277383 1 1
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5500 7.9323894 -10.544566 0.58409181 1 1
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5600 7.8256391 -10.452111 0.8371735 1 1
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5700 7.5744223 -10.225985 0.56633204 1 1
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5800 7.5149231 -10.128901 0.8877957 1 1
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5900 7.2696456 -9.868796 1.0183026 1 1
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6000 8.172964 -10.8046 0.82048799 1 1
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6100 7.569911 -10.224271 0.85335085 1 1
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6200 7.5498129 -10.158173 0.69550695 1 1
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6300 7.0906227 -9.664124 0.38267058 1 1
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6400 6.9720876 -9.556043 0.74772365 1 1
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6500 7.2708269 -9.8393843 0.87493485 1 1
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6600 7.0968522 -9.7557969 0.66499003 1 1
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6700 7.1122649 -9.7305659 1.3152794 1 1
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6800 6.9990684 -9.5808587 0.25569509 1 1
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6900 7.2436468 -9.8205382 0.94441711 1 1
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7000 7.0592104 -9.6306985 0.62683684 1 1
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7100 6.7457928 -9.3199995 0.92851433 1 1
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7200 7.0005278 -9.645515 0.79975493 1 1
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7300 7.0106928 -9.5922649 0.78131757 1 1
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7400 6.9425198 -9.5718261 0.3016744 1 1
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7500 7.4193009 -9.9953487 0.55537513 1 1
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7600 7.1870399 -9.7798145 0.94155142 1 1
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7700 6.8261504 -9.3693292 0.78601298 1 1
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7800 6.8794916 -9.4362689 0.9335562 1 1
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7900 7.0068635 -9.5490666 0.53210657 1 1
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8000 6.641609 -9.181226 0.80726821 1 1
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8100 6.9290677 -9.4788963 1.1195905 1 1
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8200 6.6497084 -9.197688 0.45616164 1 1
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8300 6.6000864 -9.207368 0.46307403 1 1
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8400 6.7434835 -9.3226196 0.78570419 1 1
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8500 7.0766248 -9.5981608 0.48778261 1 1
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8600 6.8206587 -9.3646115 0.76420951 1 1
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8700 7.2009315 -9.7629817 0.69026433 1 1
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8800 7.0581986 -9.636327 0.54467209 1 1
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8900 7.2337543 -9.8210795 0.61604427 1 1
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9000 6.7053026 -9.2552306 0.24196123 1 1
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9100 6.7919694 -9.3561383 0.34320213 1 1
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9200 6.8518231 -9.4142511 0.73735875 1 1
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9300 6.5891178 -9.1414615 0.45262773 1 1
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9400 6.4724853 -9.0217877 0.54837629 1 1
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9500 6.3569528 -8.9201793 0.19617724 1 1
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9600 6.3765498 -8.947548 0.85408461 1 1
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9700 6.5652079 -9.1101844 0.74478711 1 1
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9800 6.5099709 -9.0677449 0.69826809 1 1
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9900 6.1773299 -8.7085595 0.69981004 1 1
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10000 6.3999463 -8.9423632 0.42668066 1 1
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Loop time of 0.652761 on 1 procs for 10000 steps with 361 atoms
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Pair time (%) = 0.292428 (44.7986)
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Neigh time (%) = 0.258237 (39.5607)
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Comm time (%) = 0.0056479 (0.865232)
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Outpt time (%) = 0.00073719 (0.112934)
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Other time (%) = 0.0957115 (14.6626)
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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: 1191 ave 1191 max 1191 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1191
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Ave neighs/atom = 3.29917
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Neighbor list builds = 3609
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Dangerous builds = 0
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