LAMMPS (5 Jun 2010-ICMS) # Big colloid particles and small LJ particles units lj atom_style atomic 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) 2 by 2 by 1 processor grid using 1 OpenMP thread(s) per MPI task create_atoms 1 box Created 900 atoms set group all type/fraction 2 0.96 23984 861 settings made for type/fraction mass 1 9 mass 2 1 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 thermo_style custom step temp epair etotal press vol thermo 1000 timestep 0.005 run 50000 Memory usage per processor = 1.71871 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 0.012748509 2.156691 0.073994938 28660.577 6000 2.1074 0.0076692128 2.1127276 0.097654206 21544.21 7000 2.0844083 -0.001839371 2.0802529 0.11046755 17791.418 8000 2.0579216 0.0076119671 2.063247 0.13106838 15498.62 9000 2.0460692 0.01757475 2.0613705 0.16723165 13869.004 10000 2.038189 0.024099541 2.0600239 0.17128937 12568.932 11000 2.0508668 0.010959251 2.0595473 0.18687011 11396.781 12000 2.0521091 0.0049174843 2.0547465 0.1914224 10463.091 13000 2.0477935 0.0076248949 2.0531431 0.23915378 9710.5541 14000 2.0368395 0.017036849 2.0516132 0.29089848 9105.5947 15000 2.0414488 0.0090803857 2.0482609 0.2708226 8602.0582 16000 2.0393862 0.013525411 2.0506456 0.2892183 8124.9474 17000 2.0325308 0.020830195 2.0511026 0.31467811 7715.1348 18000 2.0218446 0.029980441 2.0495786 0.32559369 7390.3962 19000 2.0153016 0.03864421 2.0517066 0.38773923 7070.3042 20000 2.0192806 0.035011675 2.0520486 0.40900077 6761.2483 21000 2.0282868 0.029507949 2.0555411 0.37811368 6488.4444 22000 2.0205583 0.035358433 2.0536717 0.45785132 6237.7042 23000 2.0223213 0.029558635 2.0496329 0.441531 6079.1908 24000 2.0333873 0.023125959 2.0542539 0.43398011 5932.7807 25000 2.0361037 0.01956079 2.0534022 0.45776262 5775.4695 26000 2.0326136 0.031204372 2.0615595 0.47812204 5607.3641 27000 2.0369056 0.027744569 2.062387 0.51628731 5442.3877 28000 2.007793 0.052702277 2.0582644 0.58017909 5295.4364 29000 2.029908 0.041072005 2.0687246 0.51399535 5160.5959 30000 2.0339416 0.031083716 2.0627654 0.53302826 5052.1144 31000 2.0179222 0.053772055 2.0694521 0.63700901 4931.7188 32000 2.0297013 0.038323349 2.0657694 0.59301714 4828.876 33000 2.0162144 0.052797526 2.0667717 0.64223997 4772.6343 34000 1.9891256 0.082746683 2.0696622 0.6531612 4696.7602 35000 2.023082 0.052812153 2.0736463 0.66068884 4577.6104 36000 2.0034579 0.070374389 2.0716062 0.7377522 4496.4291 37000 2.0136813 0.059805057 2.0712489 0.69974829 4433.9246 38000 2.0046859 0.071326835 2.0737853 0.784446 4362.6918 39000 2.0026449 0.072527421 2.0729471 0.79985615 4303.5688 40000 2.0228432 0.056174607 2.0767702 0.68719294 4273.2323 41000 1.9964318 0.089058998 2.0832726 0.8098602 4204.3054 42000 2.0369981 0.056148409 2.0908832 0.80705469 4125.1197 43000 2.015378 0.069889101 2.0830278 0.80890928 4048.8687 44000 1.9786307 0.10342227 2.0798545 0.85457695 4021.1505 45000 2.0070655 0.079738975 2.0845744 0.94206174 3991.5347 46000 2.0001455 0.09351425 2.0914373 0.91484021 3922.5627 47000 2.0051943 0.089265346 2.0922317 0.9637822 3866.3743 48000 1.9877513 0.1002784 2.0858211 0.98365905 3836.4784 49000 2.0134578 0.083579078 2.0947997 0.96154742 3796.7628 50000 1.9742342 0.12362061 2.0956612 1.1517684 3746.6772 Loop time of 3.95843 on 4 procs / 1 threads for 50000 steps with 900 atoms Pair time (%) = 1.51874 (38.3672) Neigh time (%) = 0.376627 (9.51456) Comm time (%) = 0.822044 (20.7669) Outpt time (%) = 0.000842035 (0.0212719) Other time (%) = 1.24018 (31.33) Nlocal: 225 ave 248 max 194 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 324.25 ave 336 max 312 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 1496.5 ave 1579 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 3 Total # of neighbors = 5986 Ave neighs/atom = 6.65111 Neighbor list builds = 2773 Dangerous builds = 0