121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (5 Oct 2007)
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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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2 by 2 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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868 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 = 1.38397 Mbytes
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Step Temp E_pair TotEng Press Volume
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0 1.44 0 1.4376 0.014376 90000
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1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47
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2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175
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3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26
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4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626
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5000 2.0412605 -0.00055303273 2.0373053 0.074449455 27116.088
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6000 1.9976923 0.0074104772 2.0017732 0.096914266 20386.029
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7000 1.9985387 0.0036033736 1.9988111 0.1134532 16956.875
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8000 1.9968131 0.0066191941 2.0001043 0.13936849 14856.781
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9000 2.0116478 0.0091279265 2.017423 0.14943756 13350.258
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10000 1.995529 0.021846474 2.0140496 0.1797053 12161.967
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11000 2.0007913 0.0083610476 2.0058177 0.19355061 11180.478
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12000 1.9990215 0.012442077 2.0081319 0.21432955 10258.03
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13000 2.0119162 0.0097697341 2.0183328 0.24344379 9488.4097
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14000 2.0071517 0.01123161 2.015038 0.26617291 8851.9854
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15000 2.0164599 0.0043535711 2.0174527 0.26327727 8337.1228
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16000 1.9939211 0.018284721 2.0088826 0.28639791 7868.2338
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17000 1.9994696 0.0139029 2.01004 0.31146407 7435.9099
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18000 2.0105768 0.022014389 2.0292402 0.37565593 7107.63
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19000 2.0241137 0.017983125 2.0387233 0.35000991 6845.2682
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20000 2.0027231 0.025233952 2.0246191 0.41714655 6588.2364
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21000 2.0139047 0.015929062 2.0264773 0.39101346 6322.3272
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22000 2.0188343 0.019474932 2.0349445 0.40689058 6067.8792
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23000 1.9968998 0.017049306 2.0106209 0.42441698 5885.9917
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24000 1.9913995 0.022023169 2.0101037 0.49276546 5713.8287
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25000 2.0282271 0.0010811866 2.0259279 0.43846627 5535.1617
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26000 1.99007 0.037451308 2.0242046 0.51153606 5374.4974
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27000 2.0032103 0.02793327 2.0278049 0.53287006 5246.9824
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28000 2.0012016 0.031183734 2.02905 0.49026667 5103.936
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29000 1.9921192 0.033101665 2.0219007 0.56679853 4945.3262
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30000 2.0112942 0.028974887 2.0369169 0.59607886 4811.7925
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31000 2.0068077 0.033866848 2.0373299 0.57936336 4720.1126
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32000 1.9796234 0.062198621 2.0385226 0.66287681 4636.0262
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33000 2.0008592 0.037115927 2.0346403 0.64171308 4542.6751
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34000 2.0312988 0.019280094 2.0471934 0.60599935 4444.4538
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35000 1.998235 0.048493255 2.0433979 0.69883437 4366.7212
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36000 2.0108358 0.036898896 2.0443833 0.8189753 4304.603
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37000 2.0193723 0.035454333 2.051461 0.71428244 4229.3292
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38000 1.9977656 0.053908975 2.048345 0.74599208 4168.8054
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39000 1.9910258 0.053411944 2.0411194 1.0020227 4135.5413
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40000 2.0068958 0.062820555 2.0663716 0.7380476 4077.369
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41000 2.0151378 0.044268277 2.0560475 0.7815389 3971.5744
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42000 1.9899084 0.06823508 2.054827 0.88353238 3899.603
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43000 1.995483 0.054557002 2.0467142 0.87798264 3861.8059
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44000 1.9672099 0.065595401 2.0295266 1.0402091 3811.7046
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45000 1.991365 0.046768622 2.0348147 0.86054084 3788.9404
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46000 1.9565876 0.079004276 2.0323309 1.0350984 3725.8947
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47000 2.0092594 0.057752764 2.0636634 0.83469987 3652.7366
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48000 2.014792 0.046218596 2.0576526 0.9098087 3628.3485
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49000 2.0035173 0.065852566 2.0660307 0.94870248 3574.256
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50000 2.0196028 0.065457163 2.0816939 0.92720759 3546.5336
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Loop time of 31.5797 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 2.09001 (6.61822)
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Neigh time (%) = 0.416893 (1.32013)
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Comm time (%) = 16.7082 (52.9078)
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Outpt time (%) = 0.340365 (1.0778)
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Other time (%) = 12.0243 (38.076)
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Nlocal: 225 ave 241 max 214 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Nghost: 320 ave 340 max 303 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Neighs: 1494 ave 1550 max 1375 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Total # of neighbors = 5976
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Ave neighs/atom = 6.64
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Neighbor list builds = 2762
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Dangerous builds = 0
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