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) 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 = 2.47141 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 0.163739 on 1 procs for 1000 steps with 1200 atoms Pair time (%) = 0.104032 (63.5352) Bond time (%) = 0.00943089 (5.75971) Neigh time (%) = 0.0185628 (11.3368) Comm time (%) = 0.00374722 (2.28854) Outpt time (%) = 0.000244856 (0.14954) Other time (%) = 0.0277214 (16.9302) 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 500 dump.micelle reset_timestep 0 run 60000 Memory usage per processor = 2.62399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 1000 0.45 -1.9727748 0.058613381 -1.4645364 1.9980607 2000 0.45568658 -2.0037656 0.074778215 -1.4736806 1.6979005 3000 0.43671047 -2.0101721 0.066612232 -1.5072134 1.3631017 4000 0.45419638 -2.0139494 0.064399825 -1.4957317 1.3952686 5000 0.45368357 -2.0268297 0.065024202 -1.5085 1.3128018 6000 0.44241657 -2.0508715 0.065291859 -1.5435318 1.1631984 7000 0.44036478 -2.0343729 0.066010146 -1.5283649 1.3395296 8000 0.45870389 -2.0491085 0.064635438 -1.5261514 1.1153148 9000 0.45 -2.0737557 0.070248782 -1.5538819 1.0579445 10000 0.46139552 -2.0614311 0.054305268 -1.5461148 1.040611 11000 0.44754946 -2.0536429 0.0571427 -1.5493237 1.170479 12000 0.43858048 -2.0504687 0.061823314 -1.5504304 1.2423332 13000 0.46060343 -2.0809383 0.062536551 -1.5581822 0.99462586 14000 0.46550804 -2.068068 0.059087308 -1.5438606 1.0492141 15000 0.4579624 -2.0768414 0.064313259 -1.5549474 0.83362407 16000 0.44360024 -2.0691464 0.065649722 -1.5602661 1.1220055 17000 0.44503208 -2.09618 0.063717133 -1.5878016 0.98900539 18000 0.461234 -2.0784927 0.057483485 -1.5601596 0.80401226 19000 0.44546608 -2.090735 0.061518829 -1.5841213 0.76355309 20000 0.44633986 -2.0927653 0.062315089 -1.5844823 0.83608229 21000 0.450372 -2.0755249 0.053057162 -1.5724711 0.86811182 22000 0.44345039 -2.0858484 0.061536473 -1.5812311 0.92966531 23000 0.45 -2.063928 0.055870989 -1.558432 1.0935065 24000 0.45329768 -2.0734293 0.060520515 -1.5599888 1.0461956 25000 0.45681319 -2.0872139 0.067350615 -1.5634308 0.85836474 26000 0.44583013 -2.0743622 0.059876855 -1.5690267 0.97050732 27000 0.44808108 -2.0876059 0.070652406 -1.5692458 0.86892607 28000 0.44385833 -2.0962374 0.060999392 -1.5917496 0.72973926 29000 0.44956166 -2.0991557 0.063446674 -1.586522 0.69730962 30000 0.45705136 -2.1080785 0.063316064 -1.588092 0.67479754 31000 0.46482099 -2.0970514 0.05740009 -1.5752176 0.81521862 32000 0.45364967 -2.0971667 0.052600611 -1.5912945 0.78898109 33000 0.45385702 -2.0887209 0.054779495 -1.5804626 0.91662113 34000 0.43708562 -2.0882541 0.065272457 -1.5862602 0.74846999 35000 0.46011213 -2.105422 0.06543394 -1.5802594 0.79254265 36000 0.43836246 -2.1030463 0.055383361 -1.6096658 0.81971531 37000 0.44491302 -2.1165092 0.061213159 -1.6107538 0.72827756 38000 0.44411182 -2.0967838 0.07024247 -1.5827996 0.62405192 39000 0.4652381 -2.1072257 0.060295721 -1.5820796 0.72242433 40000 0.4330116 -2.0975339 0.052804789 -1.6120784 0.88172486 41000 0.46563679 -2.1136635 0.056632893 -1.5917818 0.76149098 42000 0.43103564 -2.0993028 0.065196562 -1.6034298 0.61042397 43000 0.44462993 -2.1079126 0.05608375 -1.6075695 0.73672778 44000 0.45425384 -2.1223201 0.060482945 -1.6079619 0.71258088 45000 0.44110675 -2.1200786 0.061448277 -1.6178912 0.74411683 46000 0.4378992 -2.1108872 0.059602813 -1.6137501 0.72798368 47000 0.44583384 -2.1069635 0.0600688 -1.6014324 0.72077491 48000 0.44302348 -2.1081347 0.057510566 -1.6079698 0.8069197 49000 0.44419128 -2.1181433 0.063504044 -1.6108181 0.67517074 50000 0.45390413 -2.1092822 0.059857025 -1.5958993 0.62284507 51000 0.44109908 -2.0904088 0.069414676 -1.5802627 0.90667788 52000 0.44966512 -2.1139717 0.054713676 -1.6099676 0.57131384 53000 0.45254608 -2.1325691 0.065566583 -1.6148336 0.65040311 54000 0.45399241 -2.1211047 0.064668702 -1.6028219 0.6967839 55000 0.45065271 -2.1197256 0.059831839 -1.6096166 0.72432124 56000 0.44944902 -2.1127808 0.066363238 -1.5973431 0.74175523 57000 0.46434143 -2.1326736 0.058493135 -1.6102259 0.63248335 58000 0.45747759 -2.1262076 0.063397292 -1.605714 0.50174168 59000 0.46484128 -2.1322565 0.059584755 -1.6082178 0.56928364 60000 0.46462811 -2.1338631 0.062672867 -1.6069493 0.66404612 Loop time of 13.6587 on 1 procs for 60000 steps with 1200 atoms Pair time (%) = 9.19082 (67.2892) Bond time (%) = 0.559916 (4.09934) Neigh time (%) = 1.90328 (13.9346) Comm time (%) = 0.3128 (2.29012) Outpt time (%) = 0.111663 (0.817525) Other time (%) = 1.58021 (11.5692) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 385 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9701 ave 9701 max 9701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9701 Ave neighs/atom = 8.08417 Ave special neighs/atom = 0.5 Neighbor list builds = 4896 Dangerous builds = 0