LAMMPS (10 Jan 2012) # Big colloid particles and small LJ particles units lj atom_style sphere dimension 2 lattice sq 0.01 Lattice spacing in x,y,z = 10 10 10 region box block 0 30 0 30 -0.5 0.5 create_box 2 box Created orthogonal box = (0 0 -5) to (300 300 5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 900 atoms set group all type/fraction 2 0.96 23984 861 settings made for type/fraction set type 1 mass 9 39 settings made for mass set type 2 mass 1 861 settings made for mass velocity all create 1.44 87287 loop geom # multi neighbor and comm for efficiency neighbor 1 multi neigh_modify delay 0 communicate multi # colloid potential pair_style colloid 12.5 pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 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 fix 2 all enforce2d dump 1 all atom 200 dump.colloid thermo_style custom step temp epair etotal press vol thermo 1000 timestep 0.005 run 50000 Memory usage per processor = 2.96579 Mbytes Step Temp E_pair TotEng Press Volume 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35 2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425 3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47 4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984 5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577 6000 2.1073992 0.0076702482 2.1127279 0.097655994 21544.211 7000 2.0845788 -0.0022301947 2.0800324 0.1101457 17791.284 8000 2.0651397 0.0033390713 2.0661842 0.12822835 15494.655 9000 2.0578744 0.0021876274 2.0577755 0.14877329 13860.573 10000 2.050871 0.0074002268 2.0559924 0.16711807 12582.351 11000 2.0393903 0.02180458 2.0589289 0.21757395 11491.106 12000 2.0417078 0.014064648 2.0535038 0.21091044 10565.52 13000 2.0453265 0.0142046 2.0572586 0.23958431 9773.8989 14000 2.0241495 0.030159631 2.05206 0.25409138 9178.076 15000 2.0352822 0.019352462 2.0523732 0.26816816 8601.8792 16000 2.0396728 0.013649097 2.0510556 0.2897209 8117.7222 17000 2.0021829 0.051638556 2.0515968 0.35978072 7694.4722 18000 2.0323755 0.021980006 2.0520973 0.33886022 7331.3619 19000 2.012523 0.039400171 2.049687 0.38829143 7030.9065 20000 2.0210256 0.032912605 2.0516927 0.4026689 6790.5438 21000 2.0346845 0.01996079 2.0523846 0.40076736 6532.5103 22000 2.024663 0.027946479 2.0503599 0.42145195 6305.942 23000 2.019905 0.039007463 2.0566681 0.48378424 6097.1834 24000 2.0128761 0.043306652 2.0539462 0.49890589 5931.4039 25000 2.0426669 0.01677892 2.0571762 0.43582414 5761.8463 26000 2.0048718 0.055983728 2.0586279 0.56571575 5567.6133 27000 2.0444253 0.020459712 2.0626134 0.48337889 5415.7979 28000 1.9933145 0.065049949 2.0561496 0.54116421 5309.9562 29000 2.0046319 0.055203466 2.057608 0.59270605 5195.3249 30000 2.008193 0.057534886 2.0634966 0.601137 5072.6056 31000 1.999698 0.06580978 2.0632859 0.67924433 4956.2611 32000 2.0122296 0.055833298 2.0658271 0.59245863 4874.1707 33000 2.0007781 0.069519235 2.0680742 0.6326113 4802.2499 34000 2.0066804 0.064593938 2.0690447 0.63378518 4717.4744 35000 2.0326851 0.042701702 2.0731283 0.62301292 4626.0976 36000 2.024922 0.048686129 2.0713582 0.63389098 4542.6291 37000 1.9933918 0.084026218 2.0752031 0.72269199 4452.0399 38000 2.0286434 0.05351806 2.0799074 0.73016095 4351.0179 39000 2.0047353 0.070614231 2.073122 0.80274462 4289.5501 40000 2.0379085 0.038227025 2.0738712 0.71338936 4246.7929 41000 1.9952571 0.088622162 2.0816623 0.81307645 4200.0671 42000 2.0042363 0.073467747 2.0754771 0.79982857 4148.4054 43000 2.0189089 0.066082632 2.0827483 0.7951291 4081.3285 44000 2.0380445 0.051364672 2.0871447 0.77601424 4031.596 45000 2.0176888 0.071201051 2.086648 0.8814278 3973.177 46000 2.0315294 0.062175754 2.0914479 0.80448793 3920.2923 47000 1.999217 0.091219176 2.0882149 0.97776147 3870.1695 48000 2.0031904 0.091014449 2.0919791 0.9661011 3813.1611 49000 1.9880642 0.10889214 2.0947474 1.0234859 3760.5992 50000 2.0236194 0.078957514 2.1003284 0.99741945 3720.1333 Loop time of 8.99595 on 1 procs for 50000 steps with 900 atoms Pair time (%) = 4.17826 (46.446) Neigh time (%) = 1.11062 (12.3457) Comm time (%) = 0.42667 (4.74291) Outpt time (%) = 0.171033 (1.90122) Other time (%) = 3.10937 (34.5641) Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6061 Ave neighs/atom = 6.73444 Neighbor list builds = 3122 Dangerous builds = 0