forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (9 Jan 2009)
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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 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 = 1.72729 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 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
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2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
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3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
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4000 2.0978894 0.0081401739 2.1036985 0.049192217 41664.559
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5000 2.0428684 -0.00010721795 2.0404914 0.069391752 27239.613
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6000 2.0019425 0.0031728852 2.002891 0.094016766 20369.427
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7000 1.9828854 0.011207105 1.9918893 0.1199569 16949.713
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8000 1.9870461 0.011407921 1.9962462 0.13595355 14937.99
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9000 2.0085955 0.0027457564 2.0091095 0.15136502 13514.043
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10000 2.0238258 -0.0021763313 2.0194008 0.15758682 12357.414
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11000 2.0241766 0.0039986104 2.0259261 0.18329195 11332.747
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12000 2.004613 0.015391976 2.0177776 0.21538687 10470.543
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13000 1.9815879 0.036006594 2.0153927 0.24919811 9695.0898
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14000 2.0024493 0.013710169 2.0139345 0.25566922 8985.1219
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15000 2.0043484 0.015214665 2.017336 0.27202849 8433.6955
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16000 2.0007065 0.03736609 2.0358496 0.31398062 7977.3796
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17000 1.9974488 0.035224172 2.0304536 0.3323164 7632.0346
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18000 1.9822094 0.052533381 2.0325403 0.37760822 7337.8994
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19000 1.9833033 0.046831681 2.0279314 0.36661606 7031.4607
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20000 2.0225167 0.0097272078 2.0299966 0.34334951 6731.6068
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21000 2.0036051 0.027880451 2.0292593 0.39374216 6461.4285
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22000 2.0022247 0.032498478 2.0324985 0.43373127 6236.6369
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23000 2.0125715 0.028394062 2.0387293 0.41815378 6053.4071
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24000 2.021757 0.022936152 2.0424468 0.44080828 5873.0216
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25000 2.0024031 0.04338606 2.0435643 0.45167645 5718.7978
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26000 2.0166444 0.027021639 2.0414253 0.47976045 5577.4503
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27000 1.9900556 0.055208774 2.0430532 0.54869714 5439.5717
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28000 2.0188715 0.028299318 2.0449276 0.49992186 5295.0928
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29000 1.9792633 0.061723057 2.0387871 0.59696941 5182.4028
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30000 2.0056051 0.043115969 2.0464926 0.57166482 5039.9187
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31000 1.9961677 0.049238121 2.0431878 0.59159988 4902.7896
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32000 2.0319099 0.02358262 2.0532348 0.5628705 4802.0848
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33000 2.0170639 0.037400766 2.0522235 0.603712 4727.3304
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34000 1.9852792 0.073907076 2.0569804 0.65848142 4654.7451
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35000 1.9613793 0.10469406 2.0638941 0.82771607 4574.4168
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36000 1.9947309 0.065174832 2.0576893 0.67622787 4509.7284
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37000 2.0122054 0.050098921 2.0600685 0.69670069 4424.3456
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38000 1.9955683 0.068611225 2.0619622 0.76891502 4350.6543
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39000 1.9918718 0.070781116 2.0604397 0.75222148 4298.0233
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40000 1.9778712 0.085963636 2.0616372 0.81014747 4230.8951
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41000 2.0038661 0.063074072 2.0647136 0.80389218 4180.8895
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42000 2.0176584 0.064544906 2.0799615 0.85048972 4131.467
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43000 2.0108234 0.073120026 2.0817092 0.84283763 4098.7267
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44000 2.0072897 0.076129923 2.0811893 0.92920494 4023.507
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45000 2.0018853 0.075521424 2.0751824 0.9362977 3942.996
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46000 1.9964925 0.077345505 2.0716197 0.81819745 3892.6373
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47000 2.0159247 0.060090634 2.0737754 0.87254182 3851.5981
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48000 2.0013981 0.091124246 2.0902986 0.90418126 3813.9809
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49000 1.9609979 0.13424526 2.0930643 1.1125922 3775.5521
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50000 2.0193795 0.069623795 2.0867595 0.97575053 3741.3527
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Loop time of 28.7523 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 2.26173 (7.86624)
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Neigh time (%) = 0.434024 (1.50953)
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Comm time (%) = 14.529 (50.5315)
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Outpt time (%) = 0.368947 (1.28319)
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Other time (%) = 11.1586 (38.8095)
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Nlocal: 225 ave 252 max 210 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Nghost: 302.75 ave 323 max 293 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Neighs: 1470 ave 1577 max 1417 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 5880
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Ave neighs/atom = 6.53333
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Neighbor list builds = 2787
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Dangerous builds = 0
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