121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (22 Jan 2008)
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# Big colloid particles and small LJ particles
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units lj
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atom_style atomic
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dimension 2
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lattice sq 0.01
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Lattice spacing in x,y,z = 10 10 10
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region box block 0 30 0 30 -0.5 0.5
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create_box 2 box
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Created orthogonal box = (0 0 -5) to (300 300 5)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 900 atoms
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set group all type/fraction 2 0.96 23984
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861 settings made for type/fraction
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mass 1 9
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mass 2 1
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velocity all create 1.44 87287 loop geom
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# multi neighbor and comm for efficiency
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neighbor 1 multi
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neigh_modify delay 0
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communicate multi
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# colloid potential
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pair_style colloid 12.5
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pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
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pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
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pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
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fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
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fix 2 all enforce2d
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dump 1 all atom 200 dump.colloid
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thermo_style custom step temp epair etotal press vol
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thermo 1000
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timestep 0.005
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run 50000
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Memory usage per processor = 1.84805 Mbytes
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Step Temp E_pair TotEng Press Volume
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0 1.44 -2.2136534e-06 1.4375978 0.014375923 90000
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1000 1.7223464 0.00099729506 1.7204731 0.015431199 101039.13
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2000 1.9986619 0.00075906115 1.9960899 0.018607661 99018.745
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3000 2.1174664 0.0023215952 2.1162589 0.029169081 68947.872
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4000 2.0922515 0.0027117962 2.0914762 0.048247413 41709.954
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5000 2.0457094 -0.0017934808 2.0405064 0.069440615 27252.713
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6000 2.0094249 -0.0030357548 2.0030401 0.095318346 20437.896
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7000 1.9791016 0.015378539 1.9911816 0.12201039 16963.981
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8000 2.0037567 0.00087754405 2.0012947 0.13624715 14904.297
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9000 1.9954986 0.0074776387 1.9996504 0.15437139 13466.422
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10000 2.0017119 0.0090860936 2.0074618 0.15967653 12285.361
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11000 1.9965885 0.020076864 2.0133378 0.20431975 11226.299
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12000 1.9893265 0.029138936 2.0151499 0.22508119 10359.215
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13000 2.0096277 0.0055549561 2.0118333 0.23118708 9650.1073
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14000 1.9874756 0.025360954 2.009524 0.25223651 9022.125
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15000 1.9818513 0.036888053 2.0154362 0.3116855 8475.2794
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16000 1.9928816 0.018897335 2.0084574 0.30081232 8067.2389
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17000 1.9990591 0.025240285 2.0209676 0.30592349 7632.1957
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18000 2.0101337 0.01582473 2.0226082 0.35986446 7250.9935
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19000 2.0091976 0.019233907 2.0250828 0.33919836 6974.9737
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20000 2.0064131 0.017623877 2.020693 0.35420372 6745.1629
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21000 1.9971779 0.023499432 2.0173487 0.40913112 6504.8686
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22000 1.9899433 0.036716791 2.0233435 0.46792355 6249.486
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23000 2.0165042 0.030701843 2.0438452 0.43797608 6047.9924
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24000 2.0162136 0.034428645 2.0472819 0.45591758 5884.7421
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25000 2.0127204 0.035477231 2.0448431 0.5131322 5698.5164
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26000 2.0187252 0.017160139 2.0325208 0.43758584 5558.1903
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27000 1.9830248 0.049563853 2.0292837 0.56069898 5409.6546
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28000 2.0189391 0.019264404 2.0348386 0.48027834 5284.0336
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29000 1.9713776 0.050692614 2.0187846 0.61025529 5173.3555
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30000 1.9819168 0.039816462 2.0184301 0.63355537 5059.7477
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31000 1.9957876 0.045223147 2.0376844 0.60945681 4940.036
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32000 2.0208255 0.028176971 2.0456344 0.62584685 4820.4303
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33000 2.0103751 0.039181534 2.046206 0.69487302 4753.2781
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34000 1.9959594 0.061461733 2.0540945 0.611319 4671.1011
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35000 1.9843152 0.063438307 2.0444463 0.67227839 4580.8853
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36000 2.0187362 0.029117024 2.0444886 0.67437268 4451.5952
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37000 1.9767721 0.064543976 2.0380214 0.75641695 4386.7451
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38000 2.0054158 0.038665525 2.040739 0.75284861 4340.2087
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39000 2.0190605 0.028863116 2.0445585 0.72515667 4322.6267
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40000 1.99241 0.056203851 2.0452932 0.77541878 4240.6248
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41000 1.9794314 0.06647082 2.0426031 0.91929985 4161.9926
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42000 2.0137404 0.050868342 2.0612525 0.76319297 4112.588
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43000 2.0251176 0.041454389 2.0631968 0.8153631 4098.5268
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44000 1.9931653 0.058795109 2.0486384 0.83341834 4025.7567
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45000 1.992498 0.059944502 2.0491217 0.9195581 3949.158
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46000 1.950407 0.087564106 2.0347204 1.0730912 3904.5945
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47000 1.9829495 0.079781556 2.0594262 0.99133843 3840.5951
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48000 2.0085408 0.051200913 2.0563942 0.91558928 3817.7264
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49000 1.9929984 0.063176682 2.0528534 0.97184545 3811.188
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50000 1.9924895 0.066841874 2.0560106 1.0256436 3768.1172
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Loop time of 14.0171 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 8.39109 (59.8632)
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Neigh time (%) = 1.62785 (11.6133)
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Comm time (%) = 0.380158 (2.7121)
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Outpt time (%) = 0.311819 (2.22456)
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Other time (%) = 3.3062 (23.5868)
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Nlocal: 900 ave 900 max 900 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 506 ave 506 max 506 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6031 ave 6031 max 6031 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6031
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Ave neighs/atom = 6.70111
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Neighbor list builds = 2778
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Dangerous builds = 0
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