forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (10 Sep 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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1 by 1 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 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 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 = 1.84805 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 0.012748525 2.156691 0.073994939 28660.577
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6000 2.1073993 0.0076701766 2.1127279 0.09765596 21544.211
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7000 2.0845784 -0.002231208 2.080031 0.11014385 17791.281
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8000 2.0649566 0.0033946644 2.0660569 0.12813955 15494.971
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9000 2.0549341 0.0036407503 2.0562916 0.14677203 13871.133
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10000 2.0533504 0.0061906109 2.0572595 0.16609325 12575.783
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11000 2.0512293 0.0054299129 2.05438 0.18469361 11512.707
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12000 2.0417414 0.012714586 2.0521874 0.20813515 10612.626
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13000 2.0340554 0.024863066 2.0566584 0.23789399 9831.2233
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14000 2.0227138 0.031383229 2.0518496 0.26672609 9192.1178
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15000 2.0461217 0.01108123 2.0549295 0.26343875 8634.5676
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16000 2.0458851 0.0096312089 2.0532431 0.28019349 8142.3052
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17000 2.0277001 0.025551945 2.050999 0.31081974 7748.6641
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18000 2.0214721 0.032250275 2.0514763 0.33102736 7396.8201
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19000 2.0363924 0.016941587 2.0510713 0.33406483 7060.7629
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20000 2.0310397 0.023344929 2.0521279 0.35924735 6790.0327
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21000 2.022195 0.033750346 2.0536984 0.39278369 6553.9448
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22000 2.0125755 0.044598473 2.0549377 0.46764457 6324.4162
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23000 2.0062096 0.049106575 2.0530871 0.45440086 6120.7099
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24000 2.0179886 0.039373042 2.0551194 0.49940564 5909.9566
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25000 2.0332507 0.025245421 2.0562369 0.45330345 5738.0889
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26000 1.9964095 0.063580029 2.0577713 0.54097144 5578.2387
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27000 2.0244455 0.038598397 2.0607945 0.52231996 5434.0327
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28000 1.9938911 0.067766733 2.0594424 0.61091823 5292.7262
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29000 2.0218405 0.036999202 2.0565932 0.5311977 5203.3778
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30000 2.0207832 0.046760682 2.0652986 0.56610538 5070.3386
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31000 1.9912351 0.078697601 2.0677202 0.6322967 4965.1486
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32000 2.0238381 0.047492236 2.0690816 0.63381363 4835.9878
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33000 2.039799 0.026525862 2.0640584 0.53285022 4759.8217
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34000 2.0174621 0.057105551 2.0723261 0.64467755 4670.3864
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35000 2.0063359 0.066058747 2.0701654 0.69838429 4569.2775
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36000 2.0235751 0.051897263 2.073224 0.72690959 4489.1412
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37000 1.9919056 0.082155679 2.0718481 0.76989663 4425.5319
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38000 2.0165145 0.054900127 2.0691741 0.71506922 4363.1001
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39000 1.9914799 0.086534981 2.0758021 0.72573846 4295.6077
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40000 2.021673 0.056008458 2.0754352 0.79323316 4230.918
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41000 1.9991577 0.079224104 2.0761605 0.82959064 4176.1378
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42000 2.0345579 0.049727153 2.0820245 0.76689891 4104.6621
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43000 2.0198238 0.065055122 2.0826347 0.76350704 4053.1909
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44000 2.0317758 0.055399257 2.0849176 0.81303541 4004.6782
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45000 1.9768996 0.1069946 2.0816976 1.0368321 3965.6941
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46000 2.0239006 0.068426868 2.0900787 0.82654301 3917.9121
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47000 1.9974829 0.09160171 2.0868652 0.98260215 3875.9397
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48000 2.0075343 0.086776604 2.0920804 1.0407931 3838.6358
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49000 2.0377514 0.056590997 2.0920782 0.83309295 3806.7174
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50000 1.9745583 0.1268781 2.0992424 1.0900442 3755.5166
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Loop time of 14.0181 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 7.4275 (52.9851)
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Neigh time (%) = 1.43155 (10.2122)
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Comm time (%) = 0.323036 (2.30442)
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Outpt time (%) = 0.34462 (2.4584)
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Other time (%) = 4.49138 (32.0399)
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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: 541 ave 541 max 541 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5974 ave 5974 max 5974 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5974
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Ave neighs/atom = 6.63778
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Neighbor list builds = 2779
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Dangerous builds = 0
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