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 2 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/omp 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 = 1.71885 Mbytes Step Temp E_pair TotEng Press Volume 0 1.44 -4.4273068e-06 1.4383956 0.014383846 90000 1000 1.9558243 -0.0018980026 1.9517532 0.017861533 99161.514 2000 2.0600055 0.0047455071 2.0624621 0.02097357 96673.161 3000 2.1590488 0.027697478 2.1843474 0.033467986 68721.789 4000 2.1981666 -0.0015529366 2.1941712 0.049422456 42983.364 5000 2.1589163 -0.0042074804 2.15231 0.070461206 28725.307 6000 2.0982708 0.00985554 2.1057949 0.10115483 21580.604 7000 2.0699556 0.005148233 2.0728039 0.13178201 17776.126 8000 2.0512817 0.006397754 2.0554003 0.1415629 15462.238 9000 2.040588 0.0077651873 2.0460859 0.16561756 13825.626 10000 2.0317219 0.013217229 2.0426817 0.18076789 12523.029 11000 2.0536002 -0.010895643 2.0404228 0.18496561 11478.796 12000 2.0291774 0.0097055606 2.0366283 0.2114259 10609.887 13000 2.039024 0.00025322946 2.0370116 0.23272701 9859.2168 14000 2.0353522 -0.0036693739 2.0294214 0.23726657 9240.319 15000 2.0360908 -0.0032446711 2.0305839 0.26581115 8694.5604 16000 2.0269793 0.0068846947 2.0316118 0.29522322 8180.6028 17000 2.0366931 -0.0046518751 2.0297783 0.30760012 7720.5507 18000 2.0275838 -0.0048278433 2.0205031 0.3589683 7365.5648 19000 2.0208117 0.0060289285 2.0245953 0.40957258 7018.7284 20000 2.0244785 -0.0045321361 2.0176969 0.35643358 6762.1386 21000 2.009073 0.0095852642 2.016426 0.40379121 6535.7904 22000 2.0080645 0.015276103 2.0211094 0.45625214 6337.9007 23000 2.0225502 0.0036724263 2.0239753 0.41823474 6117.7587 24000 2.0121092 0.008080189 2.0179537 0.47288427 5945.4017 25000 2.0217824 0.0015971553 2.0211332 0.44162072 5760.9225 26000 2.0263261 -0.0092969436 2.0147777 0.49540449 5612.7306 27000 2.0059855 0.012126757 2.0158834 0.55352966 5479.3594 28000 2.0261846 -0.0044388722 2.0194944 0.50257906 5352.1704 29000 2.0219969 0.0033283182 2.0230786 0.56453439 5209.8294 30000 2.0113919 0.016573909 2.025731 0.62473595 5084.2359 31000 2.0255324 -0.0015545729 2.0217272 0.59089402 5003.3776 32000 2.0048043 0.015280054 2.0178568 0.65865187 4950.3296 33000 2.0111599 0.016601378 2.0255266 0.67909651 4840.2155 34000 2.0271506 -0.00094509372 2.0239531 0.59973573 4734.448 35000 2.0029511 0.023181052 2.0239067 0.68576079 4642.0654 36000 2.0380599 -0.016648503 2.0191469 0.6245774 4572.5673 37000 1.995034 0.031123332 2.0239406 0.70343562 4491.3685 38000 2.0232275 0.0050037415 2.0259832 0.7049586 4409.3558 39000 2.0199775 0.0051308968 2.022864 0.75290263 4352.3999 40000 1.9959482 0.027792893 2.0215233 0.7855923 4294.3827 41000 2.0007975 0.019546903 2.0181213 0.83135929 4234.8281 42000 2.0129068 0.012916182 2.0235864 0.83978209 4210.6078 43000 2.0520916 -0.019042706 2.0307688 0.72195831 4151.8207 44000 1.9958947 0.034939635 2.0286167 0.88820487 4071.396 45000 2.0099875 0.018945054 2.0266992 0.95249799 4054.0975 46000 1.9972579 0.041055277 2.036094 0.90840212 3997.5961 47000 2.0163452 0.020691522 2.0347963 0.86129988 3929.0788 48000 2.0058236 0.029762354 2.0333573 0.96395469 3870.2688 49000 1.9937041 0.036566595 2.0280554 0.98936484 3809.5393 50000 2.0116651 0.017623096 2.027053 1.0237781 3785.9982 Loop time of 4.36407 on 4 procs / 2 threads for 50000 steps with 900 atoms Pair time (%) = 1.57254 (36.0337) Neigh time (%) = 0.37452 (8.5819) Comm time (%) = 1.01431 (23.2423) Outpt time (%) = 0.00106686 (0.0244465) Other time (%) = 1.40164 (32.1176) Nlocal: 225 ave 237 max 215 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 297.5 ave 306 max 291 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 1484.25 ave 1562 max 1420 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 5937 Ave neighs/atom = 6.59667 Neighbor list builds = 2775 Dangerous builds = 0