120 lines
5.3 KiB
Plaintext
120 lines
5.3 KiB
Plaintext
LAMMPS (5 Jun 2010-ICMS)
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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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using 1 OpenMP thread(s) per MPI task
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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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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 = 1.71871 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 0.012748509 2.156691 0.073994938 28660.577
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6000 2.1074 0.0076692128 2.1127276 0.097654206 21544.21
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7000 2.0844083 -0.001839371 2.0802529 0.11046755 17791.418
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8000 2.0579216 0.0076119671 2.063247 0.13106838 15498.62
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9000 2.0460692 0.01757475 2.0613705 0.16723165 13869.004
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10000 2.038189 0.024099541 2.0600239 0.17128937 12568.932
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11000 2.0508668 0.010959251 2.0595473 0.18687011 11396.781
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12000 2.0521091 0.0049174843 2.0547465 0.1914224 10463.091
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13000 2.0477935 0.0076248949 2.0531431 0.23915378 9710.5541
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14000 2.0368395 0.017036849 2.0516132 0.29089848 9105.5947
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15000 2.0414488 0.0090803857 2.0482609 0.2708226 8602.0582
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16000 2.0393862 0.013525411 2.0506456 0.2892183 8124.9474
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17000 2.0325308 0.020830195 2.0511026 0.31467811 7715.1348
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18000 2.0218446 0.029980441 2.0495786 0.32559369 7390.3962
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19000 2.0153016 0.03864421 2.0517066 0.38773923 7070.3042
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20000 2.0192806 0.035011675 2.0520486 0.40900077 6761.2483
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21000 2.0282868 0.029507949 2.0555411 0.37811368 6488.4444
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22000 2.0205583 0.035358433 2.0536717 0.45785132 6237.7042
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23000 2.0223213 0.029558635 2.0496329 0.441531 6079.1908
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24000 2.0333873 0.023125959 2.0542539 0.43398011 5932.7807
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25000 2.0361037 0.01956079 2.0534022 0.45776262 5775.4695
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26000 2.0326136 0.031204372 2.0615595 0.47812204 5607.3641
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27000 2.0369056 0.027744569 2.062387 0.51628731 5442.3877
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28000 2.007793 0.052702277 2.0582644 0.58017909 5295.4364
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29000 2.029908 0.041072005 2.0687246 0.51399535 5160.5959
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30000 2.0339416 0.031083716 2.0627654 0.53302826 5052.1144
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31000 2.0179222 0.053772055 2.0694521 0.63700901 4931.7188
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32000 2.0297013 0.038323349 2.0657694 0.59301714 4828.876
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33000 2.0162144 0.052797526 2.0667717 0.64223997 4772.6343
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34000 1.9891256 0.082746683 2.0696622 0.6531612 4696.7602
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35000 2.023082 0.052812153 2.0736463 0.66068884 4577.6104
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36000 2.0034579 0.070374389 2.0716062 0.7377522 4496.4291
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37000 2.0136813 0.059805057 2.0712489 0.69974829 4433.9246
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38000 2.0046859 0.071326835 2.0737853 0.784446 4362.6918
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39000 2.0026449 0.072527421 2.0729471 0.79985615 4303.5688
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40000 2.0228432 0.056174607 2.0767702 0.68719294 4273.2323
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41000 1.9964318 0.089058998 2.0832726 0.8098602 4204.3054
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42000 2.0369981 0.056148409 2.0908832 0.80705469 4125.1197
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43000 2.015378 0.069889101 2.0830278 0.80890928 4048.8687
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44000 1.9786307 0.10342227 2.0798545 0.85457695 4021.1505
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45000 2.0070655 0.079738975 2.0845744 0.94206174 3991.5347
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46000 2.0001455 0.09351425 2.0914373 0.91484021 3922.5627
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47000 2.0051943 0.089265346 2.0922317 0.9637822 3866.3743
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48000 1.9877513 0.1002784 2.0858211 0.98365905 3836.4784
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49000 2.0134578 0.083579078 2.0947997 0.96154742 3796.7628
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50000 1.9742342 0.12362061 2.0956612 1.1517684 3746.6772
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Loop time of 3.95843 on 4 procs / 1 threads for 50000 steps with 900 atoms
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Pair time (%) = 1.51874 (38.3672)
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Neigh time (%) = 0.376627 (9.51456)
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Comm time (%) = 0.822044 (20.7669)
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Outpt time (%) = 0.000842035 (0.0212719)
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Other time (%) = 1.24018 (31.33)
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Nlocal: 225 ave 248 max 194 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Nghost: 324.25 ave 336 max 312 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 1496.5 ave 1579 max 1288 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Total # of neighbors = 5986
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Ave neighs/atom = 6.65111
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Neighbor list builds = 2773
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Dangerous builds = 0
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