LAMMPS (5 Oct 2016) # 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) 2 by 2 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 ... 1 neighbor list requests 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 Memory usage per processor = 3.55365 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 0.0670803 on 4 procs for 1000 steps with 1200 atoms Performance: 6440046.660 tau/day, 14907.515 timesteps/s 98.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033971 | 0.034628 | 0.036162 | 0.5 | 51.62 Bond | 0.001687 | 0.0017596 | 0.0018852 | 0.2 | 2.62 Neigh | 0.0068789 | 0.0069902 | 0.0070932 | 0.1 | 10.42 Comm | 0.011152 | 0.012883 | 0.013872 | 0.9 | 19.20 Output | 0.00035501 | 0.00038034 | 0.00044274 | 0.2 | 0.57 Modify | 0.0065997 | 0.0067009 | 0.0068605 | 0.1 | 9.99 Other | | 0.003738 | | | 5.57 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 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 ... 1 neighbor list requests 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 Memory usage per processor = 3.55365 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 1000 0.45 -1.9727663 0.058608449 -1.4645328 1.9982389 2000 0.45428051 -1.9704547 0.062434911 -1.4541178 1.7134222 3000 0.46748648 -2.0088544 0.065086237 -1.4766712 1.4648627 4000 0.45608936 -2.032563 0.057148422 -1.5197053 1.3833681 5000 0.46134038 -2.0250107 0.061983009 -1.5020718 1.3378201 6000 0.45254634 -2.0414745 0.071656389 -1.5176489 1.2670697 7000 0.46380932 -2.0463598 0.060057501 -1.5228795 1.1029258 8000 0.46495917 -2.0570216 0.058074076 -1.5343758 1.1187483 9000 0.45771237 -2.0510911 0.061803881 -1.5319563 1.1540073 10000 0.45 -2.0568306 0.06114562 -1.54606 1.128504 11000 0.43977142 -2.0442503 0.061128391 -1.543717 1.2268919 12000 0.4412548 -2.051046 0.065150223 -1.5450087 1.0681597 13000 0.46384147 -2.0657072 0.064678941 -1.5375734 0.99078604 14000 0.43330137 -2.0693058 0.06542588 -1.5709397 1.0252118 15000 0.44825078 -2.078972 0.059800283 -1.5712944 0.76305383 16000 0.45607271 -2.085101 0.058347214 -1.5710611 0.99903698 17000 0.45329523 -2.0865426 0.057674526 -1.5759505 0.90245709 18000 0.46719329 -2.076619 0.062698678 -1.5471164 0.95433376 19000 0.45253889 -2.0741652 0.06154596 -1.5604575 1.0606446 20000 0.43708811 -2.1005493 0.063453064 -1.6003723 0.65980174 21000 0.43630563 -2.0780131 0.05595505 -1.586116 0.86690426 22000 0.44050783 -2.0766368 0.057980992 -1.578515 0.99638367 23000 0.44657992 -2.0731942 0.058890194 -1.5680963 0.92620975 24000 0.45645869 -2.0957688 0.065464986 -1.5742255 0.88631971 25000 0.46007071 -2.0928226 0.058133397 -1.5750019 0.75468418 26000 0.46316546 -2.0945456 0.064110354 -1.5676557 0.84437166 27000 0.44780223 -2.0966995 0.063284428 -1.585986 0.89645525 28000 0.43945645 -2.0909433 0.062357411 -1.5894957 0.92336874 29000 0.44332217 -2.0885003 0.063832997 -1.5817146 0.86508766 30000 0.44865024 -2.0899642 0.057319345 -1.5843685 0.76862889 31000 0.45702135 -2.0941006 0.059669304 -1.5777908 0.76171188 32000 0.46630168 -2.1066612 0.051622888 -1.5891252 0.72214981 33000 0.44966822 -2.1086408 0.061298737 -1.5980486 0.7056562 34000 0.45599464 -2.11216 0.045835595 -1.6107098 0.75827582 35000 0.44021366 -2.1082791 0.066290667 -1.6021416 0.85079438 36000 0.46531913 -2.1228506 0.054779097 -1.6031402 0.60391389 37000 0.44777064 -2.1193684 0.062074675 -1.6098962 0.68654583 38000 0.46608897 -2.1243843 0.052889984 -1.6057938 0.6517974 39000 0.44921432 -2.1050268 0.059790015 -1.5963968 0.74248261 40000 0.44407222 -2.0930539 0.055687841 -1.5936639 0.69821332 41000 0.4377755 -2.0929451 0.056403441 -1.599131 0.90040574 42000 0.46403029 -2.1245032 0.058491534 -1.6023681 0.6984091 43000 0.45456147 -2.0966395 0.055922733 -1.5865341 0.86499812 44000 0.45619203 -2.1150101 0.054818604 -1.6043796 0.71197595 45000 0.44806278 -2.1067617 0.057539822 -1.6015324 0.7644258 46000 0.46326243 -2.1204997 0.060566953 -1.5970563 0.68822898 47000 0.43464277 -2.1257611 0.069053137 -1.6224273 0.60024032 48000 0.46986944 -2.1245871 0.058768355 -1.5963409 0.58191819 49000 0.4428734 -2.1203847 0.059089451 -1.6187909 0.60806508 50000 0.43813854 -2.12123 0.066218857 -1.6172377 0.42860822 51000 0.4514578 -2.1304644 0.057932769 -1.62145 0.62355123 52000 0.44155257 -2.1248047 0.062563155 -1.6210569 0.81276016 53000 0.4467801 -2.1254575 0.056774655 -1.6222751 0.6115287 54000 0.43972332 -2.1036785 0.061427338 -1.6028943 0.75225909 55000 0.44933771 -2.104883 0.058556755 -1.5973629 0.75480805 56000 0.45 -2.1212286 0.057392665 -1.614211 0.56759345 57000 0.43127001 -2.0978236 0.04986292 -1.61705 0.71828346 58000 0.43621486 -2.1097172 0.056706821 -1.617159 0.80497906 59000 0.44446312 -2.1103931 0.055606397 -1.610694 0.79904859 60000 0.43177211 -2.0985468 0.049687241 -1.6174473 0.81094066 Loop time of 4.56204 on 4 procs for 60000 steps with 1200 atoms Performance: 5681665.051 tau/day, 13152.002 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3705 | 2.4423 | 2.4948 | 2.9 | 53.54 Bond | 0.084795 | 0.10292 | 0.11359 | 3.4 | 2.26 Neigh | 0.63938 | 0.64418 | 0.64857 | 0.4 | 14.12 Comm | 0.81947 | 0.8785 | 0.9618 | 5.7 | 19.26 Output | 0.0012863 | 0.0013551 | 0.0015438 | 0.3 | 0.03 Modify | 0.26717 | 0.27596 | 0.28816 | 1.5 | 6.05 Other | | 0.2168 | | | 4.75 Nlocal: 300 ave 305 max 293 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 211 ave 215 max 205 min Histogram: 1 0 0 0 0 0 1 0 1 1 Neighs: 2448.75 ave 2531 max 2414 min Histogram: 2 1 0 0 0 0 0 0 0 1 Total # of neighbors = 9795 Ave neighs/atom = 8.1625 Ave special neighs/atom = 0.5 Neighbor list builds = 4880 Dangerous builds = 0 Total wall time: 0:00:04