forked from lijiext/lammps
188 lines
9.9 KiB
Groff
188 lines
9.9 KiB
Groff
LAMMPS (6 Aug 2014)
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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 tmp2.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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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 17.21446 -20.726965 6.3578919 1 1
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1300 16.424349 -19.757477 3.9025111 1 1
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1400 15.069397 -18.150758 1.7722934 1 1
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1500 13.672356 -16.747025 1.6933566 1 1
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1600 13.650116 -16.619621 1.8108274 1 1
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1700 13.303273 -16.289865 2.1173395 1 1
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1800 13.189157 -16.433469 2.3341581 1 1
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1900 12.309945 -15.352036 1.8704209 1 1
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2000 11.886083 -14.775509 1.1824078 1 1
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2100 11.931751 -14.808576 1.4443891 1 1
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2200 11.566481 -14.45758 1.6046615 1 1
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2300 11.293867 -14.167575 1.2369896 1 1
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2400 10.997115 -13.899448 1.2521445 1 1
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2500 11.255796 -14.117915 1.2188878 1 1
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2600 11.028483 -13.88919 1.5657507 1 1
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2700 10.679604 -13.525615 1.3779438 1 1
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2800 10.72712 -13.542346 1.3504776 1 1
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2900 10.29658 -13.156005 1.106932 1 1
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3000 10.507712 -13.322982 1.3247311 1 1
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3100 10.122267 -12.967566 1.3119197 1 1
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3200 10.229511 -13.117959 0.43205276 1 1
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3300 10.060076 -12.888659 1.1560338 1 1
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3400 9.7649382 -12.542068 0.92370961 1 1
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3500 9.8964272 -12.682043 1.525181 1 1
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3600 9.7979319 -12.560807 0.98538633 1 1
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3700 9.70963 -12.495541 1.278903 1 1
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3800 9.4498147 -12.222316 0.80075307 1 1
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3900 9.4211837 -12.172137 1.0971798 1 1
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4000 8.8503109 -11.608159 0.87029428 1 1
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4100 8.6085875 -11.361707 1.3911713 1 1
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4200 8.8902325 -11.630052 0.60327358 1 1
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4300 8.4879323 -11.22464 1.2824462 1 1
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4400 8.6186419 -11.343483 1.3623783 1 1
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4500 8.4155172 -11.147487 0.95317261 1 1
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4600 8.1545708 -10.858704 1.0953677 1 1
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4700 8.1231214 -10.842342 1.1942102 1 1
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4800 8.2260678 -10.954377 1.342099 1 1
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4900 8.2952311 -11.024799 0.4455958 1 1
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5000 8.0072889 -10.712778 0.71127126 1 1
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5100 8.2219617 -10.915043 0.51559239 1 1
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5200 7.7151473 -10.395064 1.0283055 1 1
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5300 8.1825451 -10.865184 0.67096093 1 1
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5400 7.9544966 -10.661831 0.71374926 1 1
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5500 7.7101446 -10.395936 0.581946 1 1
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5600 7.761341 -10.437733 0.66069516 1 1
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5700 7.4740146 -10.124135 0.38720649 1 1
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5800 7.4570464 -10.115214 0.76129075 1 1
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5900 7.3194274 -9.9539434 0.62089731 1 1
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6000 7.1529547 -9.9290591 0.72896317 1 1
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6100 7.1283343 -9.791939 0.95687845 1 1
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6200 7.4898886 -10.146467 0.21325379 1 1
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6300 7.2100631 -9.8724448 0.81042212 1 1
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6400 7.4530862 -10.103134 1.0443809 1 1
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6500 7.0277811 -9.7063095 0.53556968 1 1
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6600 7.1351634 -9.7994029 0.59850387 1 1
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6700 7.0807165 -9.7179253 0.66643244 1 1
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6800 6.8030877 -9.4712346 0.71547342 1 1
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6900 7.0802569 -9.7346339 0.94027512 1 1
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7000 7.2685023 -9.9258628 0.75699214 1 1
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7100 7.132778 -9.7783121 0.57020576 1 1
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7200 7.2325949 -9.8676608 0.42864948 1 1
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7300 6.5677747 -9.2069508 0.4103209 1 1
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7400 6.3548561 -9.0547336 0.45032884 1 1
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7500 6.128051 -8.7180622 0.64151203 1 1
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7600 6.50016 -9.0811666 0.60133349 1 1
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7700 6.0862975 -8.6987945 0.90642662 1 1
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7800 6.3102869 -8.9711312 0.49774937 1 1
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7900 6.1864165 -8.7613287 0.80802361 1 1
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8000 6.6159172 -9.2234603 0.75356041 1 1
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8100 6.1988657 -8.8198487 1.2278013 1 1
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8200 6.1999331 -8.7862435 0.38534909 1 1
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8300 6.2322998 -8.8436377 0.67014742 1 1
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8400 6.1398653 -8.7593363 0.50274405 1 1
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8500 6.1016023 -8.6715455 0.48702156 1 1
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8600 6.4623092 -9.0350879 1.1011124 1 1
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8700 6.0495086 -8.620864 0.65510547 1 1
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8800 6.3392655 -8.9135394 1.0279663 1 1
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8900 6.2402245 -8.8039625 0.7529844 1 1
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9000 6.1724079 -8.7362978 0.6190889 1 1
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9100 5.9957105 -8.5921763 0.62658049 1 1
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9200 6.1167415 -8.6695353 0.58604088 1 1
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9300 6.1121824 -8.6694028 0.31879369 1 1
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9400 6.2418468 -8.8086573 0.40396444 1 1
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9500 6.5424895 -9.1451132 0.41864492 1 1
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9600 5.8643961 -8.4388693 0.41628547 1 1
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9700 6.074328 -8.670679 0.87230053 1 1
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9800 5.8804295 -8.4395272 0.29416346 1 1
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9900 6.4058053 -8.9768534 0.56448884 1 1
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10000 5.9230309 -8.5277755 0.47271113 1 1
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Loop time of 0.678693 on 1 procs for 10000 steps with 361 atoms
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Pair time (%) = 0.295739 (43.5748)
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Neigh time (%) = 0.245823 (36.22)
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Comm time (%) = 0.00546813 (0.805685)
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Outpt time (%) = 0.00218081 (0.321326)
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Other time (%) = 0.129482 (19.0781)
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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: 1154 ave 1154 max 1154 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1154
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Ave neighs/atom = 3.19668
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Neighbor list builds = 3617
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Dangerous builds = 0
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