LAMMPS (10 Jan 2012) # 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) 2 by 2 by 1 MPI 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 * * 0.0 1.12246 bond_style harmonic bond_coeff 1 50.0 0.75 velocity all create 0.45 2349852 variable prefactor equal ramp(1.0,20.0) fix 1 all nve fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 fix 3 all adapt 1 pair soft a * * v_prefactor fix 4 all enforce2d thermo 50 run 1000 Memory usage per processor = 2.79445 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 0.0567175 on 4 procs for 1000 steps with 1200 atoms Pair time (%) = 0.0264016 (46.5494) Bond time (%) = 0.00241357 (4.25543) Neigh time (%) = 0.0048123 (8.48469) Comm time (%) = 0.0124914 (22.0239) Outpt time (%) = 0.000479639 (0.845663) Other time (%) = 0.0101189 (17.8409) Nlocal: 300 ave 305 max 292 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 100.25 ave 108 max 93 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 784 ave 815 max 739 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 3136 Ave neighs/atom = 2.61333 Ave special neighs/atom = 0.5 Neighbor list builds = 92 Dangerous builds = 0 unfix 3 # 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 = 2.79445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 1000 0.45 -1.9727852 0.0586182 -1.464542 1.9980664 2000 0.46082446 -1.977605 0.057039794 -1.4601247 1.726013 3000 0.45 -2.0006402 0.05562923 -1.495386 1.511225 4000 0.4623338 -2.0091993 0.059138048 -1.4881127 1.3542907 5000 0.45 -2.0395585 0.061066034 -1.5288674 1.1830193 6000 0.45905159 -2.0634848 0.058991931 -1.5458239 1.1082099 7000 0.45 -2.0508705 0.061559594 -1.5396859 1.2020831 8000 0.44666556 -2.0397402 0.066632486 -1.5268144 1.2612013 9000 0.45034184 -2.03446 0.064174681 -1.5203188 1.1644088 10000 0.44920732 -2.0856804 0.059525789 -1.5773216 0.93583471 11000 0.45896474 -2.063989 0.064678373 -1.5407284 1.0732096 12000 0.45848122 -2.0752398 0.061533665 -1.555607 1.0281395 13000 0.46738009 -2.0629007 0.067132245 -1.5287778 0.96711354 14000 0.44988856 -2.062354 0.062693783 -1.5501466 1.0123189 15000 0.45098377 -2.072531 0.051120563 -1.5708025 0.97044948 16000 0.45 -2.1017479 0.064909547 -1.5872134 0.90299146 17000 0.4552102 -2.0765865 0.056648474 -1.5651072 0.91280438 18000 0.44824933 -2.0828037 0.058978706 -1.5759492 0.92795752 19000 0.44079166 -2.0556475 0.059088524 -1.5561347 1.1454216 20000 0.44463382 -2.0859907 0.057486911 -1.5842405 0.92599126 21000 0.44406551 -2.0826296 0.056776522 -1.5821577 0.99925665 22000 0.44911834 -2.0711967 0.059641892 -1.5628107 0.95834342 23000 0.43655144 -2.0909928 0.062696368 -1.5921088 0.91119509 24000 0.44867934 -2.1018259 0.055592487 -1.597928 0.76348634 25000 0.45260844 -2.0937068 0.059149636 -1.5823259 0.89135412 26000 0.44898273 -2.1016995 0.066566046 -1.5865249 0.74284381 27000 0.43221936 -2.084773 0.062900549 -1.5900132 0.87821534 28000 0.46292457 -2.0965745 0.055816359 -1.5782193 0.74158202 29000 0.45 -2.1306418 0.063790424 -1.6172264 0.53967764 30000 0.44871717 -2.0907319 0.055486729 -1.586902 0.99873528 31000 0.46125755 -2.0755203 0.056517719 -1.5581294 0.9347469 32000 0.45941056 -2.0914092 0.057505763 -1.5748757 0.89468013 33000 0.46026614 -2.0984679 0.056646234 -1.5819391 0.80740251 34000 0.46916633 -2.1193229 0.054211886 -1.5963356 0.61039936 35000 0.43884901 -2.0922975 0.061924634 -1.5918896 0.79377862 36000 0.43947177 -2.0909805 0.053228588 -1.5986464 0.90484301 37000 0.45414812 -2.1030789 0.055686423 -1.5936228 0.87060399 38000 0.44280127 -2.0908535 0.058003408 -1.5904178 0.8046892 39000 0.45516585 -2.1008067 0.058183565 -1.5878366 0.6089312 40000 0.43067796 -2.0848319 0.062869447 -1.5916434 0.74412702 41000 0.44165418 -2.1259603 0.064019775 -1.6206544 0.6221064 42000 0.43982239 -2.1055547 0.064067567 -1.6020312 0.62130789 43000 0.46586098 -2.1382757 0.05819116 -1.6146118 0.54791918 44000 0.45469796 -2.1328327 0.066699087 -1.6118146 0.52752596 45000 0.45358824 -2.1251041 0.063138554 -1.6087553 0.64714368 46000 0.44191865 -2.1041137 0.059520035 -1.6030433 0.62417966 47000 0.45804456 -2.1075048 0.066124313 -1.5837176 0.82334648 48000 0.45700413 -2.1298865 0.065741607 -1.6075216 0.58174639 49000 0.45842123 -2.1362735 0.056849019 -1.6213852 0.51934277 50000 0.44239274 -2.1182037 0.053635135 -1.6225444 0.59636555 51000 0.45869721 -2.1176213 0.059785615 -1.5995207 0.62467419 52000 0.45 -2.1136347 0.062713868 -1.6012959 0.71773796 53000 0.44480469 -2.1070829 0.061995737 -1.6006531 0.72790523 54000 0.45834924 -2.1352139 0.056517736 -1.6207289 0.64257865 55000 0.44776128 -2.1167768 0.051321782 -1.6180669 0.52184371 56000 0.46087785 -2.1186123 0.059414538 -1.598704 0.72628855 57000 0.44514743 -2.1107461 0.062138072 -1.6038315 0.68847034 58000 0.44897344 -2.1218568 0.056966905 -1.6162906 0.66787759 59000 0.43532599 -2.1262526 0.062848971 -1.6284404 0.61398862 60000 0.44623012 -2.105934 0.05919675 -1.600879 0.73556885 Loop time of 4.54773 on 4 procs for 60000 steps with 1200 atoms Pair time (%) = 2.35982 (51.89) Bond time (%) = 0.144139 (3.16948) Neigh time (%) = 0.498476 (10.961) Comm time (%) = 0.923059 (20.2971) Outpt time (%) = 0.0965258 (2.1225) Other time (%) = 0.525711 (11.5599) Nlocal: 300 ave 320 max 287 min Histogram: 2 0 0 0 0 1 0 0 0 1 Nghost: 218.75 ave 232 max 205 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 2461 ave 2617 max 2321 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 9844 Ave neighs/atom = 8.20333 Ave special neighs/atom = 0.5 Neighbor list builds = 4879 Dangerous builds = 0