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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1 by 1 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 = 2.24808 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 2.19601 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 1.87699 (85.4727)
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Neigh time (%) = 0.0140491 (0.639752)
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Comm time (%) = 0.015686 (0.714296)
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Outpt time (%) = 0.0341499 (1.55508)
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Other time (%) = 0.255136 (11.6181)
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Nlocal: 400 ave 400 max 400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 197 ave 197 max 197 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1817 ave 1817 max 1817 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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 = 2.24907 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 0.20644427 2.8205459 1.5542491 1686.1093
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2600 2.4459311 0.23690159 2.7285446 1.7818242 1686.1093
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2700 2.5049454 0.17219678 2.7322165 1.4206231 1686.1093
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2800 2.4375688 0.2457243 2.7808663 1.7703798 1686.1093
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2900 2.4809391 0.19837454 2.7666384 1.5039555 1686.1093
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3000 2.4057445 0.28017977 2.8000918 2.0077193 1686.1093
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3100 2.501681 0.175622 2.7685873 1.5086241 1686.1093
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3200 2.5137428 0.16265329 2.7993588 1.4172503 1686.1093
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3300 2.4554425 0.22611273 2.8045787 1.701504 1686.1093
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3400 2.4748543 0.20510794 2.8207304 1.6366181 1686.1093
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3500 2.4759985 0.20389249 2.8002404 1.6521669 1686.1093
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3600 2.4758346 0.20403353 2.7711828 1.5710022 1686.1093
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3700 2.4787227 0.20086917 2.770613 1.5403745 1686.1093
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3800 2.446548 0.23584146 2.7262009 1.6718807 1686.1093
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3900 2.4748471 0.20500365 2.7587198 1.5545469 1686.1093
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4000 2.4462716 0.23631996 2.8256605 1.7138586 1686.1093
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Loop time of 3.82609 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 3.55299 (92.8621)
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Neigh time (%) = 0.00729918 (0.190774)
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Comm time (%) = 0.0212815 (0.556221)
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Outpt time (%) = 0.0343854 (0.89871)
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Other time (%) = 0.210135 (5.49216)
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Nlocal: 400 ave 400 max 400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 200 ave 200 max 200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1802 ave 1802 max 1802 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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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