LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 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) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 900 atoms Time spent = 0.000492334 secs 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 ... 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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair colloid, perpetual attributes: half, newton on pair build: half/multi/newton stencil: half/multi/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.344 | 4.344 | 4.345 Mbytes Step Temp E_pair TotEng Press Volume 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 1000 1.9572809 -0.00036743274 1.9547388 0.017982269 98935.161 2000 2.068567 -0.0010518227 2.0652168 0.019466739 96307.439 3000 2.1787472 0.0045846363 2.180911 0.029249545 68560.31 4000 2.1979309 0.0017234058 2.1972121 0.048831814 42699.657 5000 2.1541368 0.0068842504 2.1586276 0.07471981 28571.492 6000 2.1113175 0.0024194723 2.1113911 0.091799767 21611.61 7000 2.0788795 0.0060577432 2.0826274 0.11639395 17868.707 8000 2.0537762 0.01651572 2.0680099 0.13601134 15517.28 9000 2.0427394 0.019556597 2.0600262 0.15430942 13881.26 10000 2.050769 0.010396598 2.058887 0.16312819 12594.101 11000 2.0439348 0.018189464 2.0598533 0.2172647 11494.35 12000 2.0493504 0.010908719 2.0579821 0.21333624 10567.11 13000 2.0474606 0.013141328 2.0583269 0.2321885 9768.8239 14000 2.0370325 0.020936303 2.0557055 0.27034432 9105.9607 15000 2.0077835 0.045753549 2.0513062 0.3078643 8580.9799 16000 2.0184593 0.035585101 2.0518017 0.28738263 8120.9005 17000 2.0071721 0.044732393 2.0496743 0.32368949 7762.8875 18000 2.0085194 0.043117932 2.0494056 0.35526658 7442.6597 19000 2.0263547 0.029022667 2.0531258 0.3691966 7124.1683 20000 2.0285624 0.03264145 2.0589499 0.39783282 6810.1273 21000 2.0212924 0.039016129 2.0580626 0.42089074 6535.8717 22000 2.0285415 0.030259995 2.0565475 0.42080619 6301.8013 23000 2.0344885 0.02346797 2.0556959 0.4345206 6100.1797 24000 2.0219939 0.031317084 2.0510643 0.41301645 5921.1948 25000 2.034277 0.023680834 2.0556976 0.47443175 5749.5789 26000 2.0143035 0.051903569 2.063969 0.47278476 5570.3177 27000 2.0091763 0.054826231 2.0617701 0.53731629 5405.5081 28000 2.0306603 0.030512009 2.058916 0.50158605 5292.5739 29000 1.9905878 0.063609393 2.0519854 0.62105081 5217.6324 30000 2.0047307 0.057002418 2.0595056 0.59872107 5125.6009 31000 2.0076871 0.064365243 2.0698216 0.56914126 4971.7382 32000 2.0399769 0.031886115 2.0695964 0.55523269 4850.6347 33000 2.0196607 0.042847913 2.0602646 0.5749789 4770.7458 34000 2.0079696 0.067168038 2.0729066 0.70228842 4704.8088 35000 2.0264945 0.043126775 2.0673696 0.62754917 4625.3307 36000 2.029471 0.050993168 2.0782092 0.65985012 4513.2576 37000 2.0211356 0.053873626 2.0727635 0.75743646 4426.8691 38000 1.9933609 0.08028105 2.0714271 0.729473 4388.5022 39000 2.0046836 0.076855879 2.079312 0.83705993 4291.7229 40000 2.0321953 0.046360451 2.0762978 0.71726696 4229.9223 41000 2.0332458 0.051512927 2.0824996 0.78613181 4157.4167 42000 1.9750553 0.097198273 2.0700591 0.84569229 4123.0833 43000 2.0234742 0.056757566 2.0779835 0.78732804 4096.6281 44000 1.9966481 0.094296711 2.0887263 0.86811037 4021.0355 45000 2.0099144 0.077843813 2.085525 0.87222128 3961.2649 46000 1.9959281 0.090282388 2.0839928 0.90564582 3916.4041 47000 2.0174181 0.067872225 2.0830488 0.86559533 3889.8008 48000 2.0066047 0.094875259 2.0992504 0.99089696 3835.3328 49000 2.0031392 0.094024663 2.0949381 1.0600075 3789.3375 50000 2.0307693 0.059124989 2.0876379 0.85398261 3770.4556 Loop time of 4.0156 on 4 procs for 50000 steps with 900 atoms Performance: 5379021.062 tau/day, 12451.438 timesteps/s 94.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8857 | 0.95678 | 0.99748 | 4.6 | 23.83 Neigh | 0.34187 | 0.39239 | 0.42858 | 5.1 | 9.77 Comm | 0.95431 | 1.0287 | 1.1204 | 6.3 | 25.62 Output | 0.0010757 | 0.0037161 | 0.011632 | 7.5 | 0.09 Modify | 1.3279 | 1.3522 | 1.3823 | 1.7 | 33.67 Other | | 0.2818 | | | 7.02 Nlocal: 225 ave 251 max 186 min Histogram: 1 0 0 0 0 0 1 1 0 1 Nghost: 302.75 ave 330 max 288 min Histogram: 1 1 1 0 0 0 0 0 0 1 Neighs: 1487.5 ave 1689 max 1191 min Histogram: 1 0 0 0 0 1 0 0 1 1 Total # of neighbors = 5950 Ave neighs/atom = 6.61111 Neighbor list builds = 3097 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:04