forked from lijiext/lammps
188 lines
10 KiB
Groff
188 lines
10 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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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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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 = 2.48839 Mbytes
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Step Temp E_pair Press 10[3] 10
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0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
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100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
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200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
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300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
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400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102
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500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102
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600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102
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700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
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800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
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900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
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1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
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1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
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1200 17.214459 -20.726966 6.3578912 1.0304709 1.0193906
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1300 16.423958 -19.757225 3.9029256 1.1191136 1.0083102
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1400 15.012852 -18.098102 1.7597439 1.0858726 1.0193906
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1500 13.461764 -16.535123 1.4686056 1.0526316 1.0083102
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1600 13.106004 -16.085302 1.8546143 1.0637119 1.0193906
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1700 12.80425 -15.830311 2.2764849 1.0858726 1.0193906
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1800 12.82407 -15.994641 1.8366224 1.0637119 1.0083102
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1900 12.454854 -15.451 2.2749834 1.0637119 1.0083102
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2000 12.540647 -15.443095 1.4020632 1.1191136 1.0193906
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2100 12.361566 -15.280286 1.7129448 1.0747922 1.0193906
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2200 11.824241 -14.796257 1.2138522 1.0415512 1.0083102
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2300 11.877741 -14.718012 1.1220571 1.0193906 1.0083102
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2400 11.823064 -14.661316 1.2173135 1.0193906 1.0193906
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2500 11.31359 -14.142933 0.92120181 1.0858726 1.0083102
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2600 11.136944 -13.863395 1.4010729 1.0304709 1.0083102
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2700 11.485612 -14.156728 1.8796242 1.0304709 1.0083102
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2800 10.802563 -13.545877 1.0103447 1.0193906 1.0083102
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2900 10.49187 -13.191367 1.0883248 1.0193906 1.0083102
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3000 10.726784 -13.439454 0.99457845 1.0304709 1.0083102
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3100 10.833 -13.520035 1.0345491 1.0304709 1.0083102
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3200 10.052065 -12.706149 1.2016906 1.0193906 1.0193906
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3300 9.9376633 -12.553477 0.91315033 1.0304709 1.0193906
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3400 9.5316521 -12.154267 0.9791642 1.0637119 1.0193906
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3500 9.6314158 -12.185882 1.1997938 1.0747922 1.0193906
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3600 9.2487441 -11.909318 0.93771128 1.0083102 1.0083102
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3700 9.4444972 -12.140835 1.6232294 1.0193906 1.0083102
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3800 9.353692 -11.920917 1.1822596 1.0304709 1.0193906
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3900 9.2687352 -11.794137 0.6481396 1.0083102 1.0193906
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4000 8.8475074 -11.393835 1.0247994 1.0637119 1.0083102
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4100 9.1567354 -11.736016 1.2010452 1.0415512 1.0193906
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4200 9.0194676 -11.573828 0.99535374 1.0526316 1.0083102
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4300 8.8654567 -11.374826 0.85581635 1.0637119 1.0083102
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4400 8.9511371 -11.522595 1.4445704 1.0415512 1.0083102
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4500 8.3982268 -10.946911 0.67323953 1.0083102 1.0304709
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4600 8.2170717 -10.7658 1.1416655 1.0304709 1.0193906
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4700 8.8697214 -11.436313 1.1707753 1.0193906 1.0304709
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4800 8.1095786 -10.63002 0.79286006 1.0304709 1.0193906
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4900 7.9904032 -10.531516 1.2415325 1.0415512 1.0193906
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5000 7.9563031 -10.474368 0.84032799 1.0193906 1.0083102
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5100 7.8068812 -10.312667 0.97823478 1.1080332 1.0083102
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5200 7.7388524 -10.230302 0.86534263 1.0415512 1.0083102
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5300 7.5873452 -10.069396 0.99794051 1.0193906 1.0193906
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5400 7.4358784 -9.9527014 0.56681844 1.0193906 1.0193906
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5500 7.6351531 -10.16306 1.0215393 1.0193906 1.0193906
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5600 7.5825632 -10.05578 0.0049597643 1.0747922 1.0083102
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5700 7.4323696 -9.9296172 0.90262084 1.0415512 1.0083102
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5800 7.3768195 -9.8640836 0.89878667 1.0526316 1.0083102
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5900 7.5820041 -10.079465 0.89180801 1.0193906 1.0083102
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6000 7.4984197 -9.9924314 1.3133848 1.0193906 1.0193906
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6100 7.3538317 -9.8293516 0.61568908 1.0637119 1.0193906
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6200 7.3956295 -9.879711 0.62701845 1.0083102 1.0193906
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6300 7.5633073 -10.078339 0.83045361 1.0193906 1.0083102
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6400 7.3924497 -9.8926214 0.83522981 1.0193906 1.0193906
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6500 7.2630044 -9.7462226 0.82707877 1.0193906 1.0193906
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6600 6.9637334 -9.4331344 0.79695817 1.0083102 1.0304709
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6700 7.5364035 -10.035962 1.0313301 1.0193906 1.0193906
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6800 7.1697754 -9.6443644 0.77560827 1.0193906 1.0193906
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6900 7.0817457 -9.5627768 0.59893367 1.0526316 1.0083102
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7000 6.962387 -9.434433 1.2062381 1.0193906 1.0083102
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7100 7.2023907 -9.6906297 0.83672978 1.0193906 1.0083102
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7200 7.0461626 -9.4944171 0.6740122 1.0304709 1.0083102
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7300 7.252873 -9.7303632 1.0041373 1.0304709 1.0083102
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7400 7.2817417 -9.7561883 0.54218799 1.0415512 1.0193906
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7500 6.6874861 -9.1404021 0.9183405 1.0304709 1.0083102
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7600 6.6881245 -9.1193275 0.70662744 1.0304709 1.0083102
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7700 6.9387188 -9.3970952 0.67733499 1.0858726 1.0083102
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7800 7.0104929 -9.4610166 0.93166644 1.0304709 1.0083102
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7900 6.6379242 -9.0893551 0.64667101 1.0193906 1.0193906
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8000 6.9831552 -9.44932 0.71823009 1.0304709 1.0083102
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8100 6.7012088 -9.1404387 0.86249147 1.0415512 1.0083102
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8200 6.8978584 -9.3575624 0.95208711 1.0193906 1.0083102
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8300 6.942591 -9.4024015 1.093981 1.0083102 1.0083102
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8400 6.6912062 -9.1548196 1.0664527 1.0304709 1.0083102
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8500 6.8077391 -9.2488414 0.74303224 1.0526316 1.0193906
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8600 6.7284715 -9.1530205 0.70099217 1.0304709 1.0193906
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8700 6.7785633 -9.2329029 0.48827807 1.0193906 1.0083102
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8800 6.6847397 -9.1338456 1.0121617 1.0637119 1.0083102
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8900 6.7361401 -9.1871678 0.70823435 1.0193906 1.0083102
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9000 6.6911248 -9.1397795 0.29822566 1.0304709 1.0193906
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9100 6.4638324 -8.9014907 0.44788652 1.0415512 1.0193906
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9200 6.6981866 -9.1988691 0.48356831 1.0415512 1.0193906
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9300 6.3422849 -8.810212 0.61804669 1.0083102 1.0193906
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9400 6.8761132 -9.3580644 0.65062175 1.0304709 1.0193906
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9500 6.6819303 -9.1457164 0.59522216 1.0304709 1.0083102
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9600 6.2744415 -8.7028417 0.55830174 1.0193906 1.0193906
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9700 6.7103177 -9.1467044 0.32461574 1.0415512 1.0193906
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9800 6.7992083 -9.2562723 1.0772631 1.0193906 1.0083102
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9900 6.4176977 -8.8245968 0.78396354 1.0193906 1.0304709
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10000 6.4572759 -8.8911667 0.68051121 1.0083102 1.0083102
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Loop time of 0.348356 on 4 procs for 10000 steps with 361 atoms
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Pair time (%) = 0.0763658 (21.9218)
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Neigh time (%) = 0.066243 (19.0159)
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Comm time (%) = 0.111105 (31.8942)
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Outpt time (%) = 0.00226367 (0.649815)
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Other time (%) = 0.0923778 (26.5182)
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Nlocal: 90.25 ave 91 max 90 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Nghost: 31.75 ave 36 max 29 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Neighs: 271.25 ave 429 max 148 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 1085
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Ave neighs/atom = 3.00554
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Neighbor list builds = 3679
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Dangerous builds = 0
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