LAMMPS (18 Feb 2013) # 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 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 = 2.4798 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 0.16137 on 1 procs for 1000 steps with 1200 atoms Pair time (%) = 0.103494 (64.1344) Bond time (%) = 0.00649524 (4.02506) Neigh time (%) = 0.0191967 (11.8961) Comm time (%) = 0.00400829 (2.48391) Outpt time (%) = 0.000231028 (0.143166) Other time (%) = 0.027945 (17.3174) 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 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 2000 dump.micelle #dump 1 all image 2000 image.*.jpg type type zoom 1.6 #dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 reset_timestep 0 run 60000 Memory usage per processor = 2.63239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 1000 0.45 -1.9727753 0.058614052 -1.4645362 1.9980678 2000 0.45 -2.001583 0.074586381 -1.4773716 1.677722 3000 0.45 -2.01376 0.065369685 -1.4987654 1.5672632 4000 0.44978364 -2.0284623 0.069543994 -1.5095095 1.3255914 5000 0.4515788 -2.0213579 0.063453981 -1.5067015 1.2898067 6000 0.44084238 -2.0220208 0.059857725 -1.5216881 1.3664878 7000 0.45280746 -2.0465582 0.056091161 -1.538037 1.1247107 8000 0.45575503 -2.0556878 0.056250977 -1.5440615 1.2847641 9000 0.45541476 -2.0383734 0.062759047 -1.5205791 1.4205644 10000 0.43553889 -2.0491499 0.064724759 -1.5492492 1.2479479 11000 0.46199123 -2.0775949 0.05294824 -1.5630404 0.91003048 12000 0.45116812 -2.0484232 0.065204884 -1.5324262 1.1225658 13000 0.44686952 -2.0599878 0.049287713 -1.564203 1.1154998 14000 0.45212998 -2.0625951 0.058683349 -1.5521586 0.98441931 15000 0.4556105 -2.0756197 0.059200748 -1.5611881 0.95502443 16000 0.45043625 -2.0824009 0.064992475 -1.5673475 1.1101553 17000 0.44547914 -2.0937506 0.063134923 -1.5855078 1.0387966 18000 0.44560114 -2.0932092 0.063158377 -1.584821 0.92976825 19000 0.46409216 -2.0998691 0.063095466 -1.5730682 0.74222038 20000 0.43356947 -2.079761 0.058993704 -1.5875591 0.98809322 21000 0.43970509 -2.0772972 0.063415284 -1.5745433 1.1679023 22000 0.45439796 -2.0869643 0.060942539 -1.5720025 0.95309247 23000 0.46436648 -2.0865877 0.062283763 -1.5603244 0.82847808 24000 0.45179512 -2.099375 0.057554155 -1.5904022 0.81341216 25000 0.45 -2.1028977 0.053292072 -1.5999806 0.8167413 26000 0.44379478 -2.0953332 0.065257482 -1.5866508 0.79986647 27000 0.45233801 -2.0995326 0.060977813 -1.5865937 0.8732284 28000 0.45416333 -2.0995467 0.051944425 -1.5938174 0.84546945 29000 0.44235173 -2.0819112 0.063209787 -1.5767183 0.7973497 30000 0.463297 -2.1019723 0.052828108 -1.5862333 0.83736896 31000 0.46237603 -2.114332 0.059492046 -1.5928492 0.6791076 32000 0.46010313 -2.1067583 0.06500768 -1.5820309 0.73245227 33000 0.45581512 -2.106217 0.054623133 -1.5961586 0.77209258 34000 0.46132621 -2.1005582 0.063679478 -1.5759369 0.79365061 35000 0.44457465 -2.1009737 0.063096958 -1.5936726 0.77684088 36000 0.46892599 -2.1283119 0.063349886 -1.5964267 0.66757096 37000 0.43919893 -2.117133 0.061828288 -1.6164718 0.82728955 38000 0.46347483 -2.1095945 0.053697761 -1.5928082 0.6018967 39000 0.46560699 -2.134901 0.051889552 -1.6177925 0.61468453 40000 0.45486545 -2.1082829 0.05921023 -1.5945863 0.67314005 41000 0.46926414 -2.1056671 0.052918097 -1.5838759 0.72673846 42000 0.44801848 -2.1122598 0.053198288 -1.6114163 0.7515948 43000 0.44733537 -2.1143993 0.048691802 -1.6187449 0.64883126 44000 0.44330158 -2.0946395 0.063057453 -1.5886499 0.74170615 45000 0.44616358 -2.1212538 0.054840602 -1.6206214 0.72390736 46000 0.43298663 -2.0977927 0.063259619 -1.6019073 0.75151063 47000 0.45 -2.093575 0.062292347 -1.5816576 0.83230853 48000 0.43668769 -2.1011039 0.055608008 -1.6091721 0.81680002 49000 0.43402566 -2.1180572 0.0705711 -1.6138221 0.61733524 50000 0.45870183 -2.1234461 0.061839249 -1.6032873 0.71893984 51000 0.46897063 -2.1240109 0.056638825 -1.5987922 0.57223633 52000 0.44547026 -2.114712 0.066830872 -1.6027821 0.88042497 53000 0.45698191 -2.1088353 0.055900552 -1.5963336 0.73302935 54000 0.46105819 -2.1164732 0.053844244 -1.6019549 0.52305471 55000 0.46526131 -2.1168922 0.053629683 -1.5983889 0.74647219 56000 0.4610805 -2.1203778 0.060044544 -1.5996369 0.56764901 57000 0.43539083 -2.1162246 0.058878039 -1.6223185 0.63599171 58000 0.45613812 -2.1341668 0.059717309 -1.6186914 0.5752578 59000 0.45035503 -2.1066421 0.056509876 -1.6001524 0.69875083 60000 0.46528439 -2.1306197 0.058828427 -1.6068946 0.47995479 Loop time of 13.4627 on 1 procs for 60000 steps with 1200 atoms Pair time (%) = 9.23657 (68.6086) Bond time (%) = 0.391739 (2.90981) Neigh time (%) = 1.90366 (14.1403) Comm time (%) = 0.341246 (2.53475) Outpt time (%) = 0.000712633 (0.00529339) Other time (%) = 1.58877 (11.8013) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9799 ave 9799 max 9799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9799 Ave neighs/atom = 8.16583 Ave special neighs/atom = 0.5 Neighbor list builds = 4876 Dangerous builds = 0