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) 2 by 2 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 = 3.76692 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 0.016107891 2.1544922 0.076141723 28576.1 6000 2.1131348 0.00051000844 2.1112968 0.095061489 21598.174 7000 2.0735911 0.011894403 2.0831815 0.11729552 17864.933 8000 2.0619661 0.0060168177 2.0656919 0.1295732 15547.781 9000 2.0595354 0.0024157411 2.0596627 0.14657861 13836.694 10000 2.0425447 0.018278949 2.0585541 0.1740235 12474.354 11000 2.0460068 0.012079252 2.0558127 0.19227728 11392.874 12000 2.0372027 0.019110617 2.0540498 0.21648482 10523.896 13000 2.0416804 0.015790699 2.0552026 0.24604625 9785.1314 14000 2.0466943 0.0064454505 2.0508656 0.22777839 9165.8411 15000 2.0436536 0.015576669 2.0569595 0.28266826 8582.5053 16000 2.0335541 0.01998798 2.0512825 0.2894612 8114.5044 17000 2.0109406 0.039132968 2.0478392 0.34665262 7758.9312 18000 2.016964 0.038362354 2.0530852 0.37108874 7399.6774 19000 2.0399584 0.012731426 2.0504232 0.32979629 7081.8066 20000 2.0260154 0.027880228 2.0516445 0.36371005 6812.6037 21000 2.0321966 0.023814364 2.053753 0.36376888 6556.4552 22000 1.9850947 0.072749763 2.0556388 0.52542507 6293.5003 23000 2.0360536 0.02395391 2.0577452 0.42540507 6061.6557 24000 2.0237181 0.032711377 2.0541809 0.43998497 5883.2886 25000 2.0145711 0.042376354 2.0547091 0.54706192 5715.4423 26000 2.00533 0.049986982 2.0530888 0.55453953 5564.0132 27000 2.0266398 0.035044901 2.0594329 0.51842026 5431.0259 28000 2.0321757 0.029913711 2.0598314 0.49663872 5305.2909 29000 1.9964359 0.066498777 2.0607164 0.56461185 5174.9947 30000 1.982908 0.082624709 2.0633294 0.65815484 5046.1903 31000 2.0141773 0.049027808 2.0609671 0.58512256 4980.1474 32000 1.9938427 0.076695158 2.0683225 0.64309333 4844.0907 33000 2.012869 0.054851302 2.0654838 0.63073652 4749.9868 34000 1.9867827 0.083467738 2.0680429 0.7840696 4656.3038 35000 2.0013706 0.067630614 2.0667775 0.72991936 4566.7052 36000 2.0106349 0.063148106 2.071549 0.73927159 4495.7351 37000 2.0245299 0.053399546 2.07568 0.7189467 4423.018 38000 2.0133929 0.062427506 2.0735833 0.74002573 4351.9277 39000 1.9874796 0.088021324 2.0732926 0.79349127 4293.1815 40000 2.0240342 0.057908137 2.0796935 0.75182186 4235.9306 41000 1.9973584 0.077969812 2.0731089 0.83868109 4218.8397 42000 2.0034131 0.079826384 2.0810134 0.78010078 4179.2254 43000 2.0438594 0.047617472 2.0892059 0.77402823 4089.0577 44000 2.021871 0.066506327 2.0861308 0.82593265 3999.9932 45000 2.0052391 0.07876379 2.0817748 0.84100298 3958.8163 46000 2.0163501 0.073621087 2.0877308 0.8621767 3920.4982 47000 2.020619 0.067706551 2.0860804 0.92651509 3885.827 48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155 49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901 50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105 Loop time of 3.66837 on 4 procs for 50000 steps with 900 atoms Performance: 5888181.024 tau/day, 13630.049 timesteps/s 98.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0256 | 1.0441 | 1.4 | 27.96 Neigh | 0.33784 | 0.35406 | 0.36994 | 2.1 | 9.65 Comm | 0.82073 | 0.85742 | 0.88285 | 2.5 | 23.37 Output | 0.00096369 | 0.0010209 | 0.0011663 | 0.3 | 0.03 Modify | 1.178 | 1.1807 | 1.1825 | 0.1 | 32.19 Other | | 0.2496 | | | 6.80 Nlocal: 225 ave 234 max 208 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 305.25 ave 313 max 299 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 1501.75 ave 1627 max 1408 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 6007 Ave neighs/atom = 6.67444 Neighbor list builds = 3071 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:03