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) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 900 atoms Time spent = 0.000598431 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) = 4.445 | 4.445 | 4.445 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 0.0068842503 2.1586276 0.07471981 28571.492 6000 2.1113173 0.0024196693 2.1113911 0.091799816 21611.61 7000 2.0788416 0.0060975475 2.0826293 0.11638141 17868.699 8000 2.0587325 0.011431711 2.0678767 0.136977 15515.134 9000 2.0608274 0.00084150047 2.0593791 0.1448357 13890.944 10000 2.0446145 0.016230031 2.0585728 0.17785946 12557.927 11000 2.0481772 0.008961682 2.0548631 0.1925805 11482.879 12000 2.0536702 0.0065675004 2.0579558 0.19987216 10543.356 13000 2.0483659 0.0071445135 2.0532344 0.22867229 9777.939 14000 2.0334727 0.020440289 2.0516536 0.25700656 9138.0619 15000 2.0221794 0.032212195 2.0521448 0.28477019 8585.7952 16000 2.029058 0.024040298 2.0508438 0.28585812 8095.1269 17000 2.0270567 0.025118634 2.049923 0.30905216 7689.7819 18000 2.0123899 0.037421737 2.0475757 0.3636938 7364.3469 19000 2.019082 0.032220518 2.0490591 0.35887838 7063.0831 20000 2.0383387 0.013928928 2.0500028 0.35029696 6810.6189 21000 2.0113975 0.039874446 2.0490371 0.41652382 6555.842 22000 2.0292399 0.029463117 2.0564483 0.40823941 6292.2335 23000 2.0271279 0.033537888 2.0584134 0.4359853 6051.2547 24000 2.0075928 0.044388917 2.0497511 0.46590892 5890.69 25000 2.0345451 0.017490239 2.0497748 0.44508598 5798.4911 26000 1.9933171 0.070984054 2.0620863 0.53325353 5618.279 27000 2.0437208 0.022615819 2.0640658 0.50130607 5440.3246 28000 2.0101461 0.054907742 2.0628204 0.55318766 5304.6714 29000 2.0231122 0.043194685 2.0640589 0.54438745 5197.9144 30000 2.0036611 0.062982451 2.0644173 0.5791539 5071.4318 31000 2.0118619 0.055674047 2.0653006 0.63370324 4956.3038 32000 2.0291738 0.035314054 2.0622333 0.59475403 4852.8359 33000 1.9954345 0.075707165 2.0689245 0.6809065 4761.5146 34000 2.0141897 0.04990827 2.0618599 0.61183102 4681.1535 35000 2.0002914 0.072549616 2.0706185 0.78205667 4595.2138 36000 2.0048956 0.065248982 2.067917 0.74763198 4502.7759 37000 2.0229016 0.049698006 2.070352 0.6949933 4422.5382 38000 2.0291924 0.048408539 2.0753463 0.67746901 4353.6336 39000 2.0057251 0.071071345 2.0745679 0.781985 4293.9239 40000 2.0314588 0.052600075 2.0818017 0.71759858 4247.5894 41000 2.0229153 0.059717009 2.0803846 0.73068778 4179.9404 42000 2.003508 0.080215578 2.0814975 0.81505369 4124.3279 43000 2.0034351 0.079898162 2.0811072 0.81862672 4075.4928 44000 2.0151423 0.074554369 2.0874576 0.84679645 4014.0973 45000 2.0210784 0.073589668 2.0924224 0.82507573 3960.3663 46000 2.0192162 0.069599489 2.0865721 0.87813695 3915.513 47000 2.019728 0.071103706 2.0885875 0.90918917 3864.3408 48000 2.0138563 0.073940136 2.0855588 0.86312211 3819.3487 49000 2.0257679 0.066368453 2.0898855 0.99155677 3794.5614 50000 2.0054884 0.089153801 2.0924139 0.99114819 3770.4528 Loop time of 9.13278 on 1 procs for 50000 steps with 900 atoms Performance: 2365106.031 tau/day, 5474.782 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0125 | 4.0125 | 4.0125 | 0.0 | 43.93 Neigh | 1.4242 | 1.4242 | 1.4242 | 0.0 | 15.59 Comm | 0.45633 | 0.45633 | 0.45633 | 0.0 | 5.00 Output | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.01 Modify | 2.8978 | 2.8978 | 2.8978 | 0.0 | 31.73 Other | | 0.3412 | | | 3.74 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5952 ave 5952 max 5952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5952 Ave neighs/atom = 6.61333 Neighbor list builds = 3099 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:09