forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (10 Sep 2010)
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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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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 temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
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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 = 1.72729 Mbytes
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Step Temp E_pair TotEng Press Volume
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0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
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1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
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2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
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3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
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4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
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5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577
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6000 2.1073954 0.0076740495 2.1127279 0.0976574 21544.21
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7000 2.0843824 -0.0020103233 2.0800561 0.11035975 17791.25
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8000 2.0722812 -0.0055341093 2.0644446 0.1258002 15497.017
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9000 2.0522409 0.0093070316 2.0592676 0.15067871 13886.344
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10000 2.0479022 0.010202901 2.0558297 0.17098883 12621.592
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11000 2.0380647 0.022149294 2.0579495 0.21289456 11513.93
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12000 2.0325651 0.026302255 2.056609 0.25050503 10615.642
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13000 2.0331572 0.023671803 2.05457 0.25207081 9861.9599
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14000 2.0342067 0.019413601 2.0513601 0.24041021 9216.2616
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15000 2.0332615 0.022775757 2.0537781 0.28291892 8634.8141
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16000 2.0329345 0.020980606 2.0516563 0.29807127 8155.8981
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17000 2.039188 0.014286071 2.0512083 0.30687321 7746.2435
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18000 2.0452159 0.0092634432 2.0522068 0.31683468 7396.277
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19000 2.0158626 0.035217228 2.04884 0.36610312 7082.1419
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20000 2.0284664 0.032953766 2.0591663 0.39281877 6770.9589
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21000 2.0226606 0.035814093 2.0562273 0.39437998 6521.4776
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22000 2.0130135 0.040365662 2.0511425 0.44121773 6325.4746
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23000 2.015032 0.04394302 2.0567361 0.45044797 6110.0623
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24000 2.0242073 0.035871997 2.0578302 0.45322663 5904.7342
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25000 2.0270024 0.035017804 2.059768 0.49773835 5697.3918
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26000 2.002438 0.059035413 2.0592485 0.51121477 5547.7333
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27000 2.0161827 0.040874692 2.0548172 0.52409916 5428.5263
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28000 2.0221465 0.040780109 2.0606798 0.52891624 5265.4809
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29000 1.9909985 0.070412989 2.0591993 0.57485997 5105.1236
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30000 1.9936857 0.06411566 2.0555861 0.60206458 5028.4694
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31000 2.0360818 0.026357606 2.0601771 0.51359522 4964.9556
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32000 2.0140985 0.055233213 2.0670939 0.63839514 4848.1212
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33000 1.9837082 0.07873748 2.0602416 0.71715999 4765.2405
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34000 1.9966603 0.069959523 2.0644013 0.71341915 4682.4238
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35000 2.0117471 0.056956101 2.066468 0.67375821 4631.0618
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36000 2.0176258 0.062029231 2.0774132 0.74425024 4524.0425
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37000 2.0152405 0.064303766 2.0773051 0.68581066 4425.9873
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38000 1.9985654 0.081975898 2.0783207 0.7704637 4345.3174
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39000 1.9858687 0.087849129 2.0715113 0.77585184 4288.3463
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40000 2.0206318 0.05532156 2.0737082 0.78638075 4244.9796
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41000 2.0193318 0.062817577 2.0799057 0.78429167 4167.5733
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42000 2.0092077 0.071029098 2.0780044 0.7768825 4116.8138
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43000 2.0153309 0.067818727 2.0809104 0.74734758 4079.7086
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44000 2.0195532 0.065247754 2.082557 0.9316374 4026.2843
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45000 1.9802241 0.10409164 2.0821154 0.96663918 3998.3262
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46000 1.9854496 0.1075189 2.0907625 1.021584 3927.3112
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47000 2.0432354 0.054434623 2.0953998 0.87230417 3861.9993
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48000 2.0013528 0.092780712 2.0919098 0.96849477 3817.8083
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49000 1.983561 0.10735506 2.0887121 1.0283904 3787.8018
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50000 2.0011289 0.094204701 2.0931101 0.99135562 3764.0292
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Loop time of 6.56245 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 1.86456 (28.4126)
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Neigh time (%) = 0.363108 (5.53311)
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Comm time (%) = 1.97777 (30.1376)
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Outpt time (%) = 0.247797 (3.77598)
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Other time (%) = 2.10922 (32.1408)
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Nlocal: 225 ave 246 max 210 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Nghost: 310.25 ave 330 max 296 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Neighs: 1520.75 ave 1622 max 1353 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Total # of neighbors = 6083
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Ave neighs/atom = 6.75889
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Neighbor list builds = 2794
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Dangerous builds = 0
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