forked from lijiext/lammps
203 lines
11 KiB
Groff
203 lines
11 KiB
Groff
LAMMPS (15 Feb 2016)
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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 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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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 42 29 1
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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 -20.726965 6.3578917 1.0304709 1.0193906
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1300 16.424154 -19.757386 3.9027133 1.1191136 1.0083102
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1400 15.04233 -18.126227 1.7539398 1.0858726 1.0193906
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1500 13.749022 -16.839766 1.4654778 1.0747922 1.0083102
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1600 13.888812 -16.855703 1.8972035 1.0858726 1.0304709
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1700 13.647879 -16.652436 1.5110481 1.0526316 1.0304709
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1800 12.61308 -15.580445 2.1861667 1.0083102 1.0083102
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1900 12.700272 -15.594505 1.6395684 1.0304709 1.0083102
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2000 12.204319 -15.16754 1.6302417 1.1080332 1.0083102
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2100 11.921129 -14.774621 1.4311256 1.0858726 1.0083102
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2200 11.959274 -14.797326 1.4920985 1.0415512 1.0083102
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2300 11.633606 -14.455284 1.4447243 1.1412742 1.0193906
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2400 12.180014 -14.719121 1.4582702 1.0304709 1.0083102
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2500 11.779995 -14.293633 1.2961686 1.0304709 1.0083102
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2600 11.86013 -14.272853 1.1970414 1.0415512 1.0193906
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2700 11.360658 -13.772549 1.192957 1.0526316 1.0083102
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2800 11.045632 -13.438591 1.2007074 1.0083102 1.0193906
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2900 10.689472 -13.127138 0.94544611 1.0193906 1.0193906
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3000 10.445298 -12.809325 1.3035047 1.0304709 1.0193906
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3100 10.22325 -12.599858 1.7838342 1.0304709 1.0083102
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3200 10.226845 -12.602391 0.91456469 1.0304709 1.0193906
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3300 9.8906692 -12.204654 1.4538962 1.0415512 1.0193906
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3400 9.0246858 -11.627057 1.1929498 1.0304709 1.0193906
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3500 9.4549317 -11.747347 0.92966653 1.0193906 1.0193906
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3600 9.2467281 -11.534358 0.94959796 1.0415512 1.0083102
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3700 9.1099307 -11.381318 1.2963887 1.0193906 1.0083102
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3800 9.2236074 -11.483205 1.3510186 1.1080332 1.0193906
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3900 8.6105519 -10.877844 1.3591509 1.0304709 1.0083102
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4000 8.588698 -10.846126 0.76473884 1.0415512 1.0083102
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4100 8.5960453 -10.831229 0.93758423 1.0747922 1.0193906
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4200 8.1049344 -10.436054 0.74947412 1.0526316 1.0083102
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4300 8.2606129 -10.471049 0.64465155 1.0193906 1.0193906
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4400 8.0777962 -10.288476 1.1145052 1.0193906 1.0083102
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4500 7.9202904 -10.10427 0.49016698 1.0304709 1.0083102
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4600 8.2366755 -10.434942 0.65930769 1.0193906 1.0083102
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4700 7.9313531 -10.13685 1.097861 1.0304709 1.0083102
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4800 7.8637296 -10.085957 0.56015483 1.0304709 1.0193906
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4900 7.3410322 -9.5357686 0.89340163 1.0304709 1.0193906
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5000 7.6647481 -9.8529515 0.8283225 1.0193906 1.0193906
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5100 7.4114006 -9.5917802 0.64812231 1.0083102 1.0193906
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5200 7.6261959 -9.8178843 0.90517452 1.0193906 1.0083102
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5300 7.6501619 -9.8428477 1.028077 1.0304709 1.0083102
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5400 7.4694373 -9.6434672 0.38259983 1.0193906 1.0083102
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5500 7.3111918 -9.4803007 0.47921149 1.0193906 1.0193906
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5600 7.2132446 -9.3694039 0.71282856 1.0193906 1.0083102
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5700 6.8349744 -9.0018958 0.85688618 1.0193906 1.0083102
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5800 7.1978042 -9.3667457 0.61717818 1.0304709 1.0193906
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5900 7.1441033 -9.3263118 0.32840394 1.0193906 1.0083102
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6000 7.0943691 -9.2621241 1.3099316 1.0083102 1.0083102
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6100 6.9547586 -9.1026607 0.44492974 1.0193906 1.0083102
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6200 7.0932682 -9.2934579 0.93444691 1.0415512 1.0083102
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6300 7.0536275 -9.2562193 0.57578551 1.0193906 1.0193906
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6400 6.8839921 -9.0513091 0.65690774 1.0193906 1.0083102
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6500 6.7618431 -8.9037814 0.6011838 1.0304709 1.0193906
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6600 6.6600729 -8.7979286 0.73495903 1.0193906 1.0193906
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6700 6.6544136 -8.8089155 0.41206297 1.0304709 1.0193906
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6800 6.7935502 -8.9405122 1.022055 1.0193906 1.0083102
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6900 6.6603594 -8.8085894 0.4271189 1.0526316 1.0193906
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7000 6.4894888 -8.6794785 0.64389173 1.0526316 1.0193906
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7100 6.6252776 -8.776746 1.3915989 1.0193906 1.0193906
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7200 6.6680717 -8.8468379 0.60275261 1.0193906 1.0193906
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7300 6.697874 -8.8458161 0.50887488 1.0637119 1.0083102
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7400 6.2112277 -8.340139 0.45211042 1.0415512 1.0193906
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7500 6.4923853 -8.6255862 0.79982162 1.0083102 1.0193906
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7600 6.2922271 -8.4027197 0.33603817 1.0304709 1.0083102
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7700 6.5744688 -8.7079756 0.51620003 1.0415512 1.0083102
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7800 6.6730316 -8.8278613 1.2334484 1.0304709 1.0083102
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7900 6.3831791 -8.4878853 0.49555781 1.0415512 1.0193906
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8000 6.690559 -8.7918607 0.88102021 1.0415512 1.0083102
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8100 6.5390375 -8.6612074 0.45605815 1.0304709 1.0193906
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8200 6.6957638 -8.8406262 0.45001955 1.0193906 1.0083102
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8300 6.8684401 -9.0293678 0.64215355 1.0083102 1.0083102
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8400 6.4416293 -8.5841829 0.53513285 1.0193906 1.0193906
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8500 6.6854101 -8.8269391 0.81750487 1.0637119 1.0083102
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8600 6.588469 -8.7315753 0.33201251 1.0083102 1.0083102
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8700 6.2974312 -8.4104697 0.57054382 1.0083102 1.0083102
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8800 6.4691853 -8.5985479 0.95554418 1.0415512 1.0083102
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8900 6.7437807 -8.8949865 0.69067866 1.0415512 1.0083102
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9000 6.5681473 -8.6984555 0.88464065 1.0193906 1.0083102
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9100 6.6158471 -8.7398687 0.72347757 1.0193906 1.0083102
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9200 6.4521137 -8.6048511 0.75093363 1.0193906 1.0193906
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9300 6.4179685 -8.5582051 1.0072192 1.0083102 1.0083102
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9400 6.580258 -8.7234535 0.56842466 1.0193906 1.0193906
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9500 6.4125418 -8.56348 0.36394135 1.0304709 1.0193906
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9600 6.6723409 -8.8402798 0.56711277 1.0304709 1.0193906
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9700 6.4522736 -8.594767 0.43495668 1.0193906 1.0083102
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9800 6.2127437 -8.3329761 0.68977311 1.0304709 1.0193906
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9900 6.4360513 -8.5839262 1.1702062 1.0304709 1.0193906
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10000 6.3393653 -8.4396274 0.46277884 1.0304709 1.0193906
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Loop time of 0.389322 on 4 procs for 10000 steps with 361 atoms
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Performance: 11096205.412 tau/day, 25685.661 timesteps/s
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98.7% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.061902 | 0.074659 | 0.098288 | 5.1 | 19.18
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Neigh | 0.061993 | 0.067136 | 0.078793 | 2.6 | 17.24
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Comm | 0.10335 | 0.13334 | 0.15511 | 5.6 | 34.25
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Output | 0.0017662 | 0.0020409 | 0.0027893 | 1.0 | 0.52
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Modify | 0.037374 | 0.038055 | 0.038669 | 0.2 | 9.77
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Other | | 0.07409 | | | 19.03
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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: 36 ave 38 max 34 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 276.75 ave 448 max 153 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 1107
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Ave neighs/atom = 3.06648
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Neighbor list builds = 3472
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Dangerous builds = 0
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Total wall time: 0:00:00
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