LAMMPS (7 Jul 2009) # 2d micelle simulation dimension 2 neighbor 0.3 bin neigh_modify delay 5 atom_style bond # Soft potential push-off read_data data.micelle 1 = max bonds/atom orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) 1 by 1 by 1 processor grid 1200 atoms 300 bonds 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors special_bonds fene 2 = max # of 1-2 neighbors 2 = max # of special neighbors pair_style soft 1.12246 pair_coeff * * 1.0 20.0 1.12246 bond_style harmonic bond_coeff 1 50.0 0.75 velocity all create 0.45 2349852 fix 1 all nve fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 fix 3 all enforce2d thermo 50 run 1000 Memory usage per processor = 1.84502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 600 0.45 0.58193041 0.088386617 1.119942 5.131481 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 Loop time of 0.297276 on 1 procs for 1000 steps with 1200 atoms Pair time (%) = 0.201298 (67.7143) Bond time (%) = 0.0200503 (6.74467) Neigh time (%) = 0.0270455 (9.09777) Comm time (%) = 0.00604391 (2.0331) Outpt time (%) = 0.000415564 (0.13979) Other time (%) = 0.0424223 (14.2703) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 195 ave 195 max 195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3136 Ave neighs/atom = 2.61333 Ave special neighs/atom = 0.5 Neighbor list builds = 92 Dangerous builds = 0 # Main run pair_style lj/cut 2.5 # solvent/head - full-size and long-range pair_coeff 1 1 1.0 1.0 2.5 pair_coeff 2 2 1.0 1.0 2.5 pair_coeff 1 2 1.0 1.0 2.5 # tail/tail - size-averaged and long-range pair_coeff 3 3 1.0 0.75 2.5 pair_coeff 4 4 1.0 0.50 2.5 pair_coeff 3 4 1.0 0.67 2.5 # solvent/tail - full-size and repulsive pair_coeff 1 3 1.0 1.0 1.12246 pair_coeff 1 4 1.0 1.0 1.12246 # head/tail - size-averaged and repulsive pair_coeff 2 3 1.0 0.88 1.12246 pair_coeff 2 4 1.0 0.75 1.12246 thermo 1000 dump 1 all atom 500 dump.micelle reset_timestep 0 run 60000 Memory usage per processor = 1.8908 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 1000 0.45 -1.9727615 0.058604601 -1.4645319 1.9982028 2000 0.43716482 -1.9789902 0.064175291 -1.4780144 1.8178005 3000 0.4652974 -2.0238585 0.067406181 -1.4915426 1.5369016 4000 0.4450276 -2.0120252 0.05904261 -1.5083259 1.4795779 5000 0.44249516 -2.0326528 0.06825332 -1.5222731 1.3463285 6000 0.44359067 -2.0236106 0.05661929 -1.5237703 1.2336671 7000 0.44829871 -2.053872 0.064049461 -1.5418974 1.2077943 8000 0.43835338 -2.0295717 0.063594195 -1.5279894 1.2702884 9000 0.46137509 -2.0331381 0.057420617 -1.5147269 1.293388 10000 0.45864575 -2.0647458 0.061160344 -1.5453219 1.091648 11000 0.43028298 -2.0528287 0.065356685 -1.5575476 1.0832846 12000 0.43770429 -2.0600447 0.06341501 -1.5592902 1.0777045 13000 0.46155652 -2.0506356 0.056176366 -1.5332873 1.2535564 14000 0.45157492 -2.0609489 0.061187063 -1.5485632 1.0797813 15000 0.46860396 -2.0810829 0.05900275 -1.5538667 1.0154193 16000 0.44657573 -2.0585991 0.064727245 -1.5476683 0.98186948 17000 0.43577692 -2.085853 0.064116312 -1.5863229 1.1138878 18000 0.45579186 -2.0928391 0.052663191 -1.5847639 0.77972989 19000 0.4638413 -2.1035558 0.05809772 -1.5820034 0.86184682 20000 0.44419341 -2.0904971 0.062276482 -1.5843973 0.71988805 21000 0.45600607 -2.097995 0.059849246 -1.5825197 0.78614854 22000 0.45943121 -2.1073469 0.061572162 -1.5867264 0.9111383 23000 0.45 -2.1088733 0.057406786 -1.6018415 0.68127639 24000 0.45200935 -2.0902016 0.065206229 -1.5733627 0.99578038 25000 0.45559026 -2.1000506 0.057458439 -1.5873816 0.76154574 26000 0.46839853 -2.1048288 0.056806361 -1.5800142 0.72250339 27000 0.45 -2.1126221 0.053370375 -1.6096267 0.78695915 28000 0.43926352 -2.0999927 0.060587004 -1.6005082 0.90396399 29000 0.44741081 -2.1167559 0.062267017 -1.6074509 0.72496134 30000 0.46565548 -2.1194308 0.057631518 -1.5965319 0.73222696 31000 0.46058458 -2.1102085 0.059770604 -1.5902371 0.79790524 32000 0.45349363 -2.1192242 0.064718489 -1.60139 0.68868895 33000 0.43945922 -2.1211684 0.056117328 -1.6259581 0.6127229 34000 0.45789468 -2.111049 0.054210912 -1.599325 0.66682436 35000 0.455467 -2.1261824 0.06685345 -1.6042415 0.54820231 36000 0.46511205 -2.1208942 0.058276998 -1.5978928 0.59296374 37000 0.44640964 -2.1143213 0.057944638 -1.610339 0.77242592 38000 0.44596116 -2.0946988 0.062196767 -1.5869125 0.85606153 39000 0.45745534 -2.1044294 0.054075498 -1.5932798 0.7490514 40000 0.46774599 -2.1141735 0.055820661 -1.5909966 0.68263873 41000 0.45209942 -2.1154203 0.069314198 -1.5943835 0.6331387 42000 0.44276955 -2.115384 0.063045461 -1.6099379 0.65679589 43000 0.44312295 -2.1028092 0.051688553 -1.608367 0.64527919 44000 0.44136077 -2.1121431 0.06255545 -1.6085947 0.64301583 45000 0.45549493 -2.1256992 0.054358465 -1.6162254 0.65053568 46000 0.44968532 -2.1025103 0.064024111 -1.5891756 0.69878466 47000 0.45751017 -2.1003604 0.054572612 -1.5886589 0.73343046 48000 0.46590931 -2.1166285 0.052436194 -1.5986713 0.73090893 49000 0.45210574 -2.1253492 0.058665633 -1.6149546 0.54736011 50000 0.43629064 -2.1279448 0.069771465 -1.6222463 0.54429106 51000 0.46639828 -2.1138965 0.061298663 -1.5865882 0.64577651 52000 0.43831593 -2.1123621 0.057043795 -1.6173676 0.74662964 53000 0.43501137 -2.1127324 0.075592639 -1.6024909 0.80359868 54000 0.45696335 -2.1226029 0.062928151 -1.6030923 0.64671682 55000 0.43593702 -2.127708 0.064441586 -1.6276927 0.62960269 56000 0.44913808 -2.1093471 0.055492835 -1.6050905 0.85024228 57000 0.44265459 -2.103588 0.054688319 -1.606614 0.71936833 58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833 59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773 60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735 Loop time of 25.3105 on 1 procs for 60000 steps with 1200 atoms Pair time (%) = 17.6685 (69.8071) Bond time (%) = 1.20922 (4.77754) Neigh time (%) = 3.06453 (12.1077) Comm time (%) = 0.563715 (2.2272) Outpt time (%) = 0.221933 (0.876844) Other time (%) = 2.58258 (10.2036) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9874 ave 9874 max 9874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9874 Ave neighs/atom = 8.22833 Ave special neighs/atom = 0.5 Neighbor list builds = 4884 Dangerous builds = 0