LAMMPS (5 Oct 2016) # 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 comm_modify mode 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 1000 dump.colloid #dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 #dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 #dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5 #dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5 thermo_style custom step temp epair etotal press vol thermo 1000 timestep 0.005 run 50000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.5 ghost atom cutoff = 13.5 binsize = 1.75 -> bins = 172 172 6 Memory usage per processor = 3.86192 Mbytes Step Temp E_pair TotEng Press Volume 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 1000 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011 2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014 3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78 4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579 5000 2.1407629 0.016107912 2.1544922 0.076141728 28576.1 6000 2.1131357 0.00050904012 2.1112969 0.095060602 21598.175 7000 2.0717026 0.013639823 2.0830406 0.11782618 17864.757 8000 2.0557671 0.015637275 2.0691201 0.13461012 15542.602 9000 2.052181 0.011294709 2.0611955 0.15150744 13852.149 10000 2.0531753 0.005995461 2.0568894 0.17005868 12487.961 11000 2.0458212 0.013960278 2.0575083 0.18853479 11391.15 12000 2.0405323 0.01846093 2.056726 0.20856764 10532.913 13000 2.0169788 0.041436672 2.0561744 0.23593917 9743.2413 14000 2.0381291 0.017030208 2.0528947 0.23907374 9093.804 15000 2.0400498 0.010140701 2.0479238 0.27667462 8571.3248 16000 2.0280005 0.024278921 2.0500261 0.31642444 8133.8701 17000 2.0330813 0.018237365 2.0490597 0.30128788 7764.8228 18000 2.0239878 0.02723825 2.0489771 0.30818234 7455.765 19000 2.0213402 0.035515393 2.0546096 0.39654991 7096.9286 20000 2.024466 0.032163441 2.0543801 0.37550172 6782.3498 21000 2.033932 0.017240839 2.0489129 0.39674508 6520.0345 22000 2.0204921 0.033630164 2.0518773 0.41617948 6306.7194 23000 2.0103922 0.046109389 2.0542679 0.44503939 6108.8439 24000 2.0063543 0.049507774 2.0536328 0.4949354 5923.2093 25000 1.9953872 0.066107231 2.0592773 0.5424389 5746.6695 26000 2.0416248 0.020853398 2.0602097 0.46642685 5593.8186 27000 2.0280574 0.037040684 2.0628447 0.49730884 5433.376 28000 2.0039648 0.055918617 2.0576568 0.56893257 5281.5584 29000 2.0042398 0.056161548 2.0581744 0.55361133 5164.0991 30000 2.031788 0.030776854 2.0603073 0.58478846 5056.2821 31000 2.0220647 0.044025601 2.0638435 0.60571441 4939.9798 32000 2.0115578 0.0548283 2.064151 0.62749615 4859.2601 33000 1.9905768 0.071616735 2.0599817 0.64066244 4787.7818 34000 2.0209823 0.052197269 2.0709341 0.68260584 4705.5825 35000 1.995165 0.078611977 2.0715601 0.69333031 4599.9346 36000 1.994471 0.079545726 2.0718006 0.7510532 4523.7494 37000 1.9939754 0.083417982 2.0751779 0.73746747 4449.8485 38000 1.9808613 0.098188975 2.0768493 0.89305039 4362.0588 39000 2.0056223 0.070537588 2.0739314 0.75049166 4320.201 40000 2.0490165 0.033488307 2.0802281 0.71809099 4259.8017 41000 2.0170375 0.066555481 2.0813519 0.80145545 4165.276 42000 2.034609 0.050123688 2.082472 0.7318767 4099.5342 43000 2.027217 0.053657298 2.0786218 0.79779536 4050.1962 44000 2.0107551 0.07427185 2.0827928 0.88949517 4022.2995 45000 2.035579 0.054511708 2.087829 0.85058092 3982.0592 46000 1.9855666 0.1079948 2.0913552 0.96268676 3937.279 47000 1.9938397 0.095380271 2.0870046 0.94036115 3882.9266 48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309 49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079 50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501 Loop time of 8.34943 on 1 procs for 50000 steps with 900 atoms Performance: 2587004.175 tau/day, 5988.436 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9819 | 3.9819 | 3.9819 | 0.0 | 47.69 Neigh | 1.3743 | 1.3743 | 1.3743 | 0.0 | 16.46 Comm | 0.31324 | 0.31324 | 0.31324 | 0.0 | 3.75 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Modify | 2.3748 | 2.3748 | 2.3748 | 0.0 | 28.44 Other | | 0.3047 | | | 3.65 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 548 ave 548 max 548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6073 Ave neighs/atom = 6.74778 Neighbor list builds = 3122 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:08