148 lines
5.8 KiB
Groff
148 lines
5.8 KiB
Groff
LAMMPS (5 Oct 2007)
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# RESquared ellipsoids in LJ background fluid
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units lj
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atom_style ellipsoid
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dimension 2
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lattice sq 0.02
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Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
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region box block 0 20 0 20 -0.5 0.5
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create_box 2 box
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Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
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2 by 2 by 1 processor grid
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create_atoms 1 box
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Created 400 atoms
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set group all type/fraction 2 0.1 95392
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38 settings made for type/fraction
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set group all quat/random 18238
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400 settings made for quat/random
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mass 1 1.0
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mass 2 1.5
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shape 1 1 1 1
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shape 2 3 1 1
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compute rot all temp/asphere
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velocity all create 2.4 87287 loop geom
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#pair_style gayberne 1.0 3.0 1.0 4.0
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#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
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#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
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#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
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pair_style resquared 4.0
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pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
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pair_coeff 1 2 3.0 1 1 1 1 0 0 0
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pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
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neighbor 0.8 bin
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thermo_style custom step c_rot epair etotal press vol
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thermo 100
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timestep 0.002
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#dump 1 all custom 100 dump.gayberne # tag type x y z quatw quati quatj quatk
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dump 1 all custom 100 dump.resquared tag type x y z quatw quati quatj quatk
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fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
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fix 2 all enforce2d
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# equilibrate to shrink box around dilute system
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run 2000
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Memory usage per processor = 2.21653 Mbytes
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Step rot E_pair TotEng Press Volume
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0 2.1910653 0 2.391 0.04782 20000
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100 1.8095627 0 1.9746853 0.038390446 20574.757
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200 2.2122326 0 2.4140988 0.046564771 20737.556
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300 1.9063376 -5.7129771e-07 2.0802903 0.044572407 18668.848
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400 2.1443027 -4.1525764e-05 2.3399288 0.067177103 13932.17
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500 1.9935737 0.020739237 2.1709918 0.11614411 8676.7091
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600 2.0758546 0.14241195 2.2377541 0.42402912 4825.6843
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700 2.0126007 0.13606636 2.1889045 0.70828423 2838.8217
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800 1.6462918 0.2046157 1.8512218 1.2376454 1892.2685
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900 2.190847 0.30083633 2.5138928 2.2184314 1514.3405
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1000 1.3598624 0.091198957 1.4911943 0.88175797 1539.8707
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1100 2.8445227 0.11328079 3.0592352 1.2795802 1730.3911
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1200 1.3382362 0.040390813 1.4257646 0.42380767 2154.7415
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1300 2.7512047 0.077319995 2.9113574 0.65020381 2663.8909
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1400 1.5020205 0.036823371 1.5702929 0.29246763 3222.4577
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1500 2.3675283 0.038543836 2.4356404 0.40520771 3466.977
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1600 1.7835072 0.093405966 1.9051993 0.45990301 3303.3659
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1700 1.9533673 0.12927983 2.1439979 0.65856182 2800.1559
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1800 2.1374757 0.13952435 2.3364613 0.88232342 2276.3173
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1900 1.5819658 0.19418472 1.784052 1.1003878 1899.366
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2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093
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Loop time of 1.82386 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.505425 (27.7118)
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Neigh time (%) = 0.00490487 (0.268927)
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Comm time (%) = 0.801568 (43.9489)
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Outpt time (%) = 0.0571777 (3.13498)
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Other time (%) = 0.454788 (24.9354)
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Nlocal: 100 ave 110 max 93 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Nghost: 109.25 ave 112 max 102 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 454.25 ave 500 max 436 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 1817
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Ave neighs/atom = 4.5425
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Neighbor list builds = 152
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Dangerous builds = 83
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# run dynamics on dense system
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unfix 1
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fix 1 all nve/asphere
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run 2000
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Memory usage per processor = 2.21749 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093
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2100 2.4704706 0.20979826 2.8181123 1.5528216 1686.1093
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2200 2.4870518 0.19166309 2.8234014 1.5033296 1686.1093
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2300 2.4979294 0.17991997 2.8150474 1.4820467 1686.1093
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2400 2.4528898 0.22907402 2.8177607 1.6359713 1686.1093
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2500 2.4736478 0.20644425 2.8205459 1.554249 1686.1093
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2600 2.4459311 0.23690157 2.7285446 1.7818242 1686.1093
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2700 2.5049455 0.17219675 2.7322165 1.420623 1686.1093
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2800 2.4375688 0.24572427 2.7808663 1.7703797 1686.1093
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2900 2.4809392 0.19837443 2.7666384 1.503955 1686.1093
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3000 2.4057443 0.28017993 2.8000919 2.0077203 1686.1093
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3100 2.5016814 0.17562158 2.7685872 1.5086217 1686.1093
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3200 2.5137429 0.16265319 2.7993589 1.41725 1686.1093
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3300 2.4554427 0.22611244 2.8045792 1.7015029 1686.1093
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3400 2.4748517 0.20511081 2.8207301 1.6366328 1686.1093
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3500 2.4760054 0.20388481 2.8002348 1.6521255 1686.1093
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3600 2.475846 0.20402109 2.7711827 1.5709354 1686.1093
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3700 2.4787517 0.20083747 2.7705896 1.5401804 1686.1093
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3800 2.4465961 0.23578893 2.7261788 1.6715972 1686.1093
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3900 2.474922 0.20492158 2.758706 1.5538029 1686.1093
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4000 2.4461703 0.23642775 2.8255095 1.7141916 1686.1093
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Loop time of 2.04081 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.93536 (45.8329)
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Neigh time (%) = 0.00250566 (0.122778)
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Comm time (%) = 0.843584 (41.3358)
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Outpt time (%) = 0.0581496 (2.84934)
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Other time (%) = 0.201209 (9.85927)
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Nlocal: 100 ave 106 max 91 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Nghost: 112.5 ave 115 max 109 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 450.5 ave 512 max 374 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Total # of neighbors = 1802
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Ave neighs/atom = 4.505
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Neighbor list builds = 55
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Dangerous builds = 0
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