forked from lijiext/lammps
147 lines
6.4 KiB
Groff
147 lines
6.4 KiB
Groff
LAMMPS (15 Feb 2016)
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# Big colloid particles and small LJ particles
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units lj
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atom_style sphere
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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 MPI 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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set type 1 mass 9
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39 settings made for mass
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set type 2 mass 1
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861 settings made for mass
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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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comm_modify mode 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 1000 dump.colloid
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#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
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#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
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#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
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#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
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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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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 13.5
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ghost atom cutoff = 13.5
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binsize = 1.75 -> bins = 172 172 6
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Memory usage per processor = 3.86192 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 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011
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2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014
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3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78
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4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579
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5000 2.1407629 0.016107912 2.1544922 0.076141728 28576.1
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6000 2.1131357 0.00050904012 2.1112969 0.095060602 21598.175
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7000 2.0717026 0.013639823 2.0830406 0.11782618 17864.757
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8000 2.0557671 0.015637275 2.0691201 0.13461012 15542.602
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9000 2.052181 0.011294709 2.0611955 0.15150744 13852.149
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10000 2.0531753 0.005995461 2.0568894 0.17005868 12487.961
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11000 2.0458212 0.013960278 2.0575083 0.18853479 11391.15
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12000 2.0405323 0.01846093 2.056726 0.20856764 10532.913
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13000 2.0169788 0.041436672 2.0561744 0.23593917 9743.2413
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14000 2.0381291 0.017030208 2.0528947 0.23907374 9093.804
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15000 2.0400498 0.010140701 2.0479238 0.27667462 8571.3248
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16000 2.0280005 0.024278921 2.0500261 0.31642444 8133.8701
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17000 2.0330813 0.018237365 2.0490597 0.30128788 7764.8228
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18000 2.0239878 0.02723825 2.0489771 0.30818234 7455.765
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19000 2.0213402 0.035515393 2.0546096 0.39654991 7096.9286
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20000 2.024466 0.032163441 2.0543801 0.37550172 6782.3498
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21000 2.033932 0.017240839 2.0489129 0.39674508 6520.0345
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22000 2.0204921 0.033630164 2.0518773 0.41617948 6306.7194
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23000 2.0103922 0.046109389 2.0542679 0.44503939 6108.8439
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24000 2.0063543 0.049507774 2.0536328 0.4949354 5923.2093
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25000 1.9953872 0.066107231 2.0592773 0.5424389 5746.6695
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26000 2.0416248 0.020853398 2.0602097 0.46642685 5593.8186
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27000 2.0280574 0.037040684 2.0628447 0.49730884 5433.376
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28000 2.0039648 0.055918617 2.0576568 0.56893257 5281.5584
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29000 2.0042398 0.056161548 2.0581744 0.55361133 5164.0991
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30000 2.031788 0.030776854 2.0603073 0.58478846 5056.2821
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31000 2.0220647 0.044025601 2.0638435 0.60571441 4939.9798
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32000 2.0115578 0.0548283 2.064151 0.62749615 4859.2601
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33000 1.9905768 0.071616735 2.0599817 0.64066244 4787.7818
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34000 2.0209823 0.052197269 2.0709341 0.68260584 4705.5825
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35000 1.995165 0.078611977 2.0715601 0.69333031 4599.9346
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36000 1.994471 0.079545726 2.0718006 0.7510532 4523.7494
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37000 1.9939754 0.083417982 2.0751779 0.73746747 4449.8485
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38000 1.9808613 0.098188975 2.0768493 0.89305039 4362.0588
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39000 2.0056223 0.070537588 2.0739314 0.75049166 4320.201
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40000 2.0490165 0.033488307 2.0802281 0.71809099 4259.8017
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41000 2.0170375 0.066555481 2.0813519 0.80145545 4165.276
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42000 2.034609 0.050123688 2.082472 0.7318767 4099.5342
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43000 2.027217 0.053657298 2.0786218 0.79779536 4050.1962
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44000 2.0107551 0.07427185 2.0827928 0.88949517 4022.2995
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45000 2.035579 0.054511708 2.087829 0.85058092 3982.0592
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46000 1.9855666 0.1079948 2.0913552 0.96268676 3937.279
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47000 1.9938397 0.095380271 2.0870046 0.94036115 3882.9266
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48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309
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49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079
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50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501
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Loop time of 8.47628 on 1 procs for 50000 steps with 900 atoms
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Performance: 2548287.987 tau/day, 5898.815 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 4.0947 | 4.0947 | 4.0947 | 0.0 | 48.31
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Neigh | 1.3526 | 1.3526 | 1.3526 | 0.0 | 15.96
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Comm | 0.31602 | 0.31602 | 0.31602 | 0.0 | 3.73
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Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.01
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Modify | 2.4242 | 2.4242 | 2.4242 | 0.0 | 28.60
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Other | | 0.2882 | | | 3.40
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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: 548 ave 548 max 548 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6073 ave 6073 max 6073 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6073
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Ave neighs/atom = 6.74778
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Neighbor list builds = 3122
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:08
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