LAMMPS (27 Mar 2011) # 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 * * 0.0 1.12246 bond_style harmonic bond_coeff 1 50.0 0.75 velocity all create 0.45 2349852 variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000 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 0.296398 on 1 procs for 1000 steps with 1200 atoms Pair time (%) = 0.200801 (67.747) Bond time (%) = 0.0198426 (6.69459) Neigh time (%) = 0.0258448 (8.71963) Comm time (%) = 0.00579762 (1.95603) Outpt time (%) = 0.000420332 (0.141813) Other time (%) = 0.0436919 (14.741) 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 = 2.47141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 1000 0.45 -1.9727752 0.05861303 -1.4645372 1.9980559 2000 0.46587559 -2.0010695 0.060132019 -1.4754502 1.6451314 3000 0.45 -2.0239533 0.060188604 -1.5141397 1.3362681 4000 0.44834861 -2.017092 0.075251306 -1.4938657 1.3591114 5000 0.46547677 -2.0295012 0.06522447 -1.4991878 1.4829383 6000 0.45112324 -2.0400767 0.057098347 -1.532231 1.3518067 7000 0.44247078 -2.0322979 0.061094323 -1.5291015 1.3509414 8000 0.44140196 -2.0331192 0.05744003 -1.5346451 1.3707189 9000 0.45834759 -2.0515773 0.064928813 -1.5286828 1.145884 10000 0.44422962 -2.0520572 0.064728062 -1.5434697 1.0352924 11000 0.44657877 -2.0576388 0.060199889 -1.5512323 1.0720569 12000 0.45932682 -2.0703871 0.063351227 -1.5480918 1.0967735 13000 0.44237042 -2.0576326 0.068901547 -1.5467293 1.1195422 14000 0.46121453 -2.0665558 0.055978332 -1.5497473 1.1175972 15000 0.45747219 -2.0779313 0.060680029 -1.5601603 0.99866486 16000 0.45429178 -2.0845936 0.056184721 -1.5744956 0.91128707 17000 0.45003817 -2.0771509 0.06367887 -1.5638089 1.0122036 18000 0.43888179 -2.0846743 0.06944096 -1.5767173 0.971981 19000 0.44335805 -2.0612088 0.058067557 -1.5601527 0.99290954 20000 0.4506188 -2.1018273 0.05802854 -1.5935555 0.76679566 21000 0.45936109 -2.0845223 0.065767359 -1.5597766 0.91857679 22000 0.45828878 -2.0702734 0.063718131 -1.5486484 1.0969511 23000 0.44804616 -2.0818323 0.067842002 -1.5663175 0.89004476 24000 0.45413437 -2.0920704 0.054952858 -1.5833616 0.80823231 25000 0.45091841 -2.0934074 0.058857672 -1.5840071 0.97464475 26000 0.45883711 -2.1026861 0.065370285 -1.5788611 0.84967846 27000 0.43566393 -2.0958727 0.063741443 -1.5968303 0.81983036 28000 0.44046192 -2.0986493 0.055330217 -1.6032243 0.90370082 29000 0.44029391 -2.1000906 0.061396091 -1.5987675 0.79211615 30000 0.4371858 -2.0881128 0.05257556 -1.5987158 0.75023874 31000 0.46815272 -2.1054823 0.06284246 -1.5748772 0.87763011 32000 0.437177 -2.0852561 0.062964736 -1.5854787 1.0251783 33000 0.45710857 -2.1060149 0.067344455 -1.5819428 0.75532522 34000 0.4579388 -2.0999311 0.056482819 -1.5858911 0.69171145 35000 0.45761944 -2.0965841 0.060166016 -1.57918 0.74063424 36000 0.45029618 -2.0865974 0.051546598 -1.5851299 0.85273679 37000 0.45396896 -2.109932 0.058733613 -1.5976078 0.58197256 38000 0.44507197 -2.1117681 0.061283206 -1.6057838 0.64866585 39000 0.45121883 -2.100855 0.062691498 -1.5873207 0.75821877 40000 0.4427874 -2.1036896 0.054300413 -1.6069708 0.8444976 41000 0.43711084 -2.1034438 0.057613878 -1.6090834 0.68362843 42000 0.45397342 -2.1247332 0.065573339 -1.6055648 0.6910664 43000 0.46822343 -2.1242114 0.050835039 -1.6055432 0.65559737 44000 0.45 -2.1041756 0.068284127 -1.5862665 0.65389608 45000 0.44692359 -2.1187515 0.065054942 -1.6071454 0.73631867 46000 0.45 -2.1312623 0.053036678 -1.6286007 0.61134132 47000 0.45 -2.1058191 0.059512612 -1.5966815 0.68403253 48000 0.45 -2.1089791 0.061279964 -1.5980742 0.55935538 49000 0.44985379 -2.1086199 0.06208867 -1.5970524 0.73999748 50000 0.45655588 -2.1056744 0.055013138 -1.5944858 0.81660096 51000 0.45156245 -2.1008465 0.063727798 -1.5859326 0.82015936 52000 0.44546442 -2.1135816 0.058084069 -1.6104043 0.65777603 53000 0.46298329 -2.1386912 0.0609544 -1.6151393 0.57284818 54000 0.45060418 -2.1256349 0.056545594 -1.6188607 0.67817929 55000 0.44259009 -2.1078309 0.057601584 -1.608008 0.6154451 56000 0.4422812 -2.1129054 0.058954254 -1.6120385 0.71532785 57000 0.45359829 -2.1296397 0.063847735 -1.6125716 0.55207492 58000 0.46008134 -2.1414051 0.057599187 -1.6241079 0.44207558 59000 0.45426598 -2.1129681 0.05234106 -1.6067396 0.69726167 60000 0.43676084 -2.1377437 0.063677824 -1.637669 0.59828188 Loop time of 24.2876 on 1 procs for 60000 steps with 1200 atoms Pair time (%) = 17.1009 (70.41) Bond time (%) = 1.19335 (4.91343) Neigh time (%) = 2.72018 (11.1999) Comm time (%) = 0.500614 (2.0612) Outpt time (%) = 0.22157 (0.912279) Other time (%) = 2.55096 (10.5032) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9908 ave 9908 max 9908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9908 Ave neighs/atom = 8.25667 Ave special neighs/atom = 0.5 Neighbor list builds = 4886 Dangerous builds = 0