forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (15 Jan 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 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 0.0081401738 2.1036985 0.049192217 41664.559
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5000 2.0428684 -0.00010721686 2.0404914 0.069391753 27239.613
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6000 2.0019422 0.0031508864 2.0028687 0.094008052 20369.42
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7000 1.9804962 0.014232286 1.9925279 0.1213326 16950.471
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8000 1.9799939 0.02110424 1.9988982 0.14355161 14946.998
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9000 2.0086754 0.0075582088 2.0140018 0.15413456 13541.773
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10000 2.0111846 0.014837261 2.0237872 0.17815644 12376.563
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11000 2.0009867 0.023585324 2.0223487 0.18476862 11349.094
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12000 2.0081888 0.021042968 2.0270005 0.20805315 10413.786
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13000 2.0073242 0.022660628 2.0277545 0.2618024 9580.8617
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14000 2.0132995 0.011098412 2.0221609 0.24241844 8955.2796
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15000 1.9935123 0.027506763 2.018804 0.28347963 8481.1002
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16000 2.0138701 0.010098081 2.0217306 0.27116735 8101.8048
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17000 1.9961144 0.032341929 2.0262384 0.35173752 7726.2016
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18000 2.0062141 0.017727613 2.0217126 0.31815455 7335.2691
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19000 1.9722426 0.049842571 2.0198938 0.38305016 7017.8694
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20000 2.0105249 0.025718126 2.0340091 0.39144988 6741.2107
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21000 2.0202359 0.021844017 2.0398352 0.37267453 6490.7505
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22000 2.0170475 0.027363384 2.0421698 0.3980519 6260.4648
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23000 2.0002266 0.044664532 2.0426686 0.46416007 6036.0867
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24000 2.0244857 0.018602855 2.0408391 0.44083256 5860.8857
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25000 2.0155484 0.026604773 2.0399137 0.45089025 5705.4285
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26000 2.0042083 0.038741004 2.0407225 0.50867855 5561.0521
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27000 1.9890793 0.0499586 2.0368278 0.50693757 5431.3526
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28000 2.0218464 0.03042568 2.0500256 0.50915338 5263.3705
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29000 1.9873046 0.070059134 2.0551556 0.61561587 5138.5563
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30000 2.0292021 0.023123832 2.0500712 0.56287385 5021.227
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31000 1.9989274 0.056386862 2.0530932 0.62191836 4892.4219
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32000 1.9785651 0.069403334 2.04577 0.6742955 4820.7949
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33000 1.9876977 0.072553911 2.0580431 0.70765298 4749.2349
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34000 1.9947836 0.07320354 2.0657708 0.70095294 4667.4497
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35000 2.0136399 0.058792128 2.0701947 0.70766639 4572.4829
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36000 2.0168328 0.054366679 2.0689586 0.72746701 4465.383
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37000 2.0156725 0.058393266 2.0718261 0.67356394 4423.8328
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38000 2.0069983 0.063326137 2.0680945 0.69973651 4367.1573
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39000 1.9848816 0.069121229 2.0517974 0.8203791 4284.988
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40000 2.0023359 0.060995146 2.0611062 0.79316005 4178.2125
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41000 1.993631 0.070869533 2.0622854 0.83534613 4125.4539
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42000 1.9734126 0.092315085 2.063535 0.90817003 4122.7493
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43000 1.9855237 0.090960071 2.0742776 0.85735304 4071.5294
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44000 2.0136311 0.069947968 2.0813417 0.84905758 3994.5619
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45000 2.0118382 0.068803927 2.0784067 0.80982528 3931.1881
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46000 2.0567836 0.034733386 2.0892317 0.82276486 3901.416
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47000 1.990275 0.091141439 2.079205 0.9321676 3851.0061
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48000 2.0059895 0.081535957 2.0852966 0.8686178 3826.0905
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49000 2.0276188 0.060350089 2.085716 0.89407727 3786.439
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50000 2.0129898 0.0842833 2.0950365 0.98615893 3740.8972
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Loop time of 28.5106 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 2.29112 (8.03604)
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Neigh time (%) = 0.42835 (1.50242)
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Comm time (%) = 14.4108 (50.5454)
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Outpt time (%) = 0.368388 (1.29211)
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Other time (%) = 11.0119 (38.624)
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Nlocal: 225 ave 245 max 205 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 310.5 ave 320 max 292 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Neighs: 1501 ave 1612 max 1344 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Total # of neighbors = 6004
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Ave neighs/atom = 6.67111
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Neighbor list builds = 2778
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Dangerous builds = 0
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