forked from lijiext/lammps
154 lines
6.7 KiB
Groff
154 lines
6.7 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 900 atoms
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Time spent = 0.000492334 secs
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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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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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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair colloid, perpetual
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attributes: half, newton on
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pair build: half/multi/newton
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stencil: half/multi/2d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.344 | 4.344 | 4.345 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 1.9572809 -0.00036743274 1.9547388 0.017982269 98935.161
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2000 2.068567 -0.0010518227 2.0652168 0.019466739 96307.439
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3000 2.1787472 0.0045846363 2.180911 0.029249545 68560.31
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4000 2.1979309 0.0017234058 2.1972121 0.048831814 42699.657
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5000 2.1541368 0.0068842504 2.1586276 0.07471981 28571.492
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6000 2.1113175 0.0024194723 2.1113911 0.091799767 21611.61
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7000 2.0788795 0.0060577432 2.0826274 0.11639395 17868.707
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8000 2.0537762 0.01651572 2.0680099 0.13601134 15517.28
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9000 2.0427394 0.019556597 2.0600262 0.15430942 13881.26
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10000 2.050769 0.010396598 2.058887 0.16312819 12594.101
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11000 2.0439348 0.018189464 2.0598533 0.2172647 11494.35
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12000 2.0493504 0.010908719 2.0579821 0.21333624 10567.11
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13000 2.0474606 0.013141328 2.0583269 0.2321885 9768.8239
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14000 2.0370325 0.020936303 2.0557055 0.27034432 9105.9607
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15000 2.0077835 0.045753549 2.0513062 0.3078643 8580.9799
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16000 2.0184593 0.035585101 2.0518017 0.28738263 8120.9005
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17000 2.0071721 0.044732393 2.0496743 0.32368949 7762.8875
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18000 2.0085194 0.043117932 2.0494056 0.35526658 7442.6597
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19000 2.0263547 0.029022667 2.0531258 0.3691966 7124.1683
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20000 2.0285624 0.03264145 2.0589499 0.39783282 6810.1273
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21000 2.0212924 0.039016129 2.0580626 0.42089074 6535.8717
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22000 2.0285415 0.030259995 2.0565475 0.42080619 6301.8013
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23000 2.0344885 0.02346797 2.0556959 0.4345206 6100.1797
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24000 2.0219939 0.031317084 2.0510643 0.41301645 5921.1948
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25000 2.034277 0.023680834 2.0556976 0.47443175 5749.5789
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26000 2.0143035 0.051903569 2.063969 0.47278476 5570.3177
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27000 2.0091763 0.054826231 2.0617701 0.53731629 5405.5081
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28000 2.0306603 0.030512009 2.058916 0.50158605 5292.5739
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29000 1.9905878 0.063609393 2.0519854 0.62105081 5217.6324
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30000 2.0047307 0.057002418 2.0595056 0.59872107 5125.6009
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31000 2.0076871 0.064365243 2.0698216 0.56914126 4971.7382
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32000 2.0399769 0.031886115 2.0695964 0.55523269 4850.6347
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33000 2.0196607 0.042847913 2.0602646 0.5749789 4770.7458
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34000 2.0079696 0.067168038 2.0729066 0.70228842 4704.8088
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35000 2.0264945 0.043126775 2.0673696 0.62754917 4625.3307
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36000 2.029471 0.050993168 2.0782092 0.65985012 4513.2576
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37000 2.0211356 0.053873626 2.0727635 0.75743646 4426.8691
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38000 1.9933609 0.08028105 2.0714271 0.729473 4388.5022
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39000 2.0046836 0.076855879 2.079312 0.83705993 4291.7229
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40000 2.0321953 0.046360451 2.0762978 0.71726696 4229.9223
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41000 2.0332458 0.051512927 2.0824996 0.78613181 4157.4167
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42000 1.9750553 0.097198273 2.0700591 0.84569229 4123.0833
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43000 2.0234742 0.056757566 2.0779835 0.78732804 4096.6281
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44000 1.9966481 0.094296711 2.0887263 0.86811037 4021.0355
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45000 2.0099144 0.077843813 2.085525 0.87222128 3961.2649
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46000 1.9959281 0.090282388 2.0839928 0.90564582 3916.4041
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47000 2.0174181 0.067872225 2.0830488 0.86559533 3889.8008
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48000 2.0066047 0.094875259 2.0992504 0.99089696 3835.3328
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49000 2.0031392 0.094024663 2.0949381 1.0600075 3789.3375
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50000 2.0307693 0.059124989 2.0876379 0.85398261 3770.4556
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Loop time of 4.0156 on 4 procs for 50000 steps with 900 atoms
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Performance: 5379021.062 tau/day, 12451.438 timesteps/s
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94.8% CPU use with 4 MPI tasks x 1 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 | 0.8857 | 0.95678 | 0.99748 | 4.6 | 23.83
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Neigh | 0.34187 | 0.39239 | 0.42858 | 5.1 | 9.77
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Comm | 0.95431 | 1.0287 | 1.1204 | 6.3 | 25.62
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Output | 0.0010757 | 0.0037161 | 0.011632 | 7.5 | 0.09
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Modify | 1.3279 | 1.3522 | 1.3823 | 1.7 | 33.67
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Other | | 0.2818 | | | 7.02
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Nlocal: 225 ave 251 max 186 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Nghost: 302.75 ave 330 max 288 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Neighs: 1487.5 ave 1689 max 1191 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Total # of neighbors = 5950
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Ave neighs/atom = 6.61111
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Neighbor list builds = 3097
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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: 0:00:04
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