LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 2d micelle simulation dimension 2 neighbor 0.3 bin neigh_modify delay 5 atom_style bond # Soft potential push-off read_data data.micelle orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) 1 by 1 by 1 MPI processor grid reading atoms ... 1200 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 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 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 binsize = 0.71123, bins = 51 51 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair soft, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 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 0.167265 on 1 procs for 1000 steps with 1200 atoms Performance: 2582728.958 tau/day, 5978.539 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096171 | 0.096171 | 0.096171 | 0.0 | 57.50 Bond | 0.006212 | 0.006212 | 0.006212 | 0.0 | 3.71 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 14.84 Comm | 0.0047672 | 0.0047672 | 0.0047672 | 0.0 | 2.85 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.17 Modify | 0.028771 | 0.028771 | 0.028771 | 0.0 | 17.20 Other | | 0.006227 | | | 3.72 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 2 all image 2000 image.*.jpg type type zoom 1.6 #dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 #dump 3 all movie 2000 movie.mpg type type zoom 1.6 #dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 reset_timestep 0 run 60000 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 26 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.024 | 4.024 | 4.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 1000 0.45 -1.9727655 0.058608715 -1.4645318 1.9982298 2000 0.46465361 -1.9897467 0.067008449 -1.4584719 1.5873463 3000 0.46175071 -2.0129279 0.057865385 -1.4936966 1.41269 4000 0.44386154 -2.0280304 0.067167835 -1.5173709 1.4022093 5000 0.46127582 -2.0556041 0.068318674 -1.526394 1.1416711 6000 0.45354052 -2.0463246 0.05461954 -1.5385425 1.1650258 7000 0.44082313 -2.040263 0.060218047 -1.5395891 1.3258681 8000 0.44353466 -2.0423792 0.061769402 -1.5374447 1.2696989 9000 0.46192977 -2.0761348 0.064999109 -1.5495908 0.9205826 10000 0.45278646 -2.0589872 0.059623919 -1.5469542 1.075581 11000 0.45583355 -2.0661957 0.058197558 -1.5525445 1.127643 12000 0.45881198 -2.0921508 0.066937896 -1.5667833 0.98383574 13000 0.45339481 -2.079088 0.06292782 -1.5631432 1.0188637 14000 0.43601312 -2.0624084 0.057999616 -1.568759 1.1452177 15000 0.45941503 -2.0746606 0.062523373 -1.553105 0.86928343 16000 0.45 -2.0743162 0.05517924 -1.569512 0.86849848 17000 0.45603004 -2.0657683 0.058711872 -1.5514064 0.95544551 18000 0.45320383 -2.1009711 0.060716634 -1.5874283 0.8343521 19000 0.44072983 -2.0846408 0.062893297 -1.581385 0.90776246 20000 0.44452441 -2.0921415 0.060341571 -1.587646 0.98180005 21000 0.45964557 -2.0837047 0.054459432 -1.5699827 1.0213779 22000 0.46351849 -2.1053613 0.058392027 -1.5838371 0.81579487 23000 0.45576065 -2.1001888 0.057646538 -1.5871614 0.76090085 24000 0.44671746 -2.0848717 0.058192801 -1.5803337 0.77003809 25000 0.44371239 -2.0870872 0.054804981 -1.5889396 0.92295746 26000 0.45381188 -2.097021 0.057195346 -1.586392 0.7743058 27000 0.46158533 -2.1071056 0.061289644 -1.5846153 0.78981802 28000 0.46534671 -2.1056151 0.054934755 -1.5857214 0.80778664 29000 0.4505804 -2.0949318 0.065503451 -1.5792234 0.78274755 30000 0.45730883 -2.1029161 0.063461968 -1.5825264 0.82507857 31000 0.4620071 -2.1124989 0.059980378 -1.5908964 0.78583986 32000 0.46934619 -2.1107818 0.056442616 -1.5853842 0.70535653 33000 0.45800203 -2.1062502 0.054317859 -1.594312 0.726293 34000 0.44634295 -2.110401 0.057764968 -1.606665 0.85401059 35000 0.4431929 -2.1274759 0.062048133 -1.6226042 0.64243758 36000 0.46049645 -2.1300979 0.068463634 -1.6015216 0.57252544 37000 0.45366344 -2.0977407 0.053788554 -1.5906668 0.78046879 38000 0.44155077 -2.1166674 0.056888683 -1.6185959 0.53429042 39000 0.45631012 -2.096949 0.04860872 -1.5924104 0.86494908 40000 0.44684402 -2.1229137 0.067190397 -1.6092516 0.65110818 41000 0.4479377 -2.1105264 0.059375259 -1.6035867 0.79092862 42000 0.46143191 -2.1174539 0.057418393 -1.5989882 0.69762908 43000 0.4356786 -2.085826 0.056534028 -1.5939764 0.89541946 44000 0.45806826 -2.126423 0.060905733 -1.6078307 0.66389027 45000 0.44343688 -2.1116384 0.065870114 -1.602701 0.83947585 46000 0.43844672 -2.1096265 0.064158652 -1.6073865 0.77278902 47000 0.45794928 -2.1142786 0.058919562 -1.5977914 0.62611933 48000 0.45412335 -2.1106058 0.059153304 -1.5977076 0.66190677 49000 0.45927883 -2.1197656 0.068354598 -1.5925149 0.56008845 50000 0.44117285 -2.1020783 0.064763249 -1.5965099 0.85935147 51000 0.45325398 -2.1125154 0.062295387 -1.5973438 0.80951782 52000 0.43896579 -2.1039004 0.057475908 -1.6078245 0.84753768 53000 0.45180671 -2.1092446 0.063528598 -1.5942857 0.67065038 54000 0.4554341 -2.1185135 0.059603337 -1.6038556 0.76399618 55000 0.43861159 -2.0986406 0.057733879 -1.6026606 0.77334084 56000 0.45522991 -2.1207166 0.063287543 -1.6025785 0.78669598 57000 0.46125513 -2.1150202 0.06026261 -1.5938868 0.78148646 58000 0.45236938 -2.1088894 0.062678374 -1.5942186 0.75643518 59000 0.43927269 -2.1274165 0.055355076 -1.6331548 0.63495311 60000 0.45331102 -2.1336193 0.051244399 -1.6294416 0.56706921 Loop time of 13.9361 on 1 procs for 60000 steps with 1200 atoms Performance: 1859917.639 tau/day, 4305.365 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2211 | 9.2211 | 9.2211 | 0.0 | 66.17 Bond | 0.33763 | 0.33763 | 0.33763 | 0.0 | 2.42 Neigh | 2.3772 | 2.3772 | 2.3772 | 0.0 | 17.06 Comm | 0.37693 | 0.37693 | 0.37693 | 0.0 | 2.70 Output | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Modify | 1.2727 | 1.2727 | 1.2727 | 0.0 | 9.13 Other | | 0.3493 | | | 2.51 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 405 ave 405 max 405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9565 ave 9565 max 9565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9565 Ave neighs/atom = 7.97083 Ave special neighs/atom = 0.5 Neighbor list builds = 4876 Dangerous builds = 0 Total wall time: 0:00:14