LAMMPS (15 Feb 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) 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 ... 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 = 2.98958 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 0.188732 on 1 procs for 1000 steps with 1200 atoms Performance: 2288961.113 tau/day, 5298.521 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13192 | 0.13192 | 0.13192 | 0.0 | 69.90 Bond | 0.0065749 | 0.0065749 | 0.0065749 | 0.0 | 3.48 Neigh | 0.021622 | 0.021622 | 0.021622 | 0.0 | 11.46 Comm | 0.003341 | 0.003341 | 0.003341 | 0.0 | 1.77 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.10 Modify | 0.020563 | 0.020563 | 0.020563 | 0.0 | 10.90 Other | | 0.004518 | | | 2.39 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 ... 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 = 2.98958 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 0.058608718 -1.4645318 1.9982299 2000 0.4661092 -1.9963233 0.067084121 -1.4635184 1.5676107 3000 0.44946688 -2.0126501 0.070702998 -1.4928548 1.5636132 4000 0.45269674 -1.9944702 0.05825464 -1.4838961 1.6015127 5000 0.46281924 -2.0302807 0.058318349 -1.5095288 1.3929421 6000 0.45409991 -2.0339156 0.061724414 -1.5184697 1.1978692 7000 0.44058968 -2.0436374 0.060141133 -1.5432738 1.1877802 8000 0.4429781 -2.0508103 0.061300632 -1.5469007 1.1825472 9000 0.44909024 -2.0620769 0.063430248 -1.5499306 1.1841529 10000 0.44709728 -2.0337047 0.059176633 -1.5278033 1.1906481 11000 0.46222813 -2.0666276 0.053626157 -1.5511585 0.99322264 12000 0.45722371 -2.0527602 0.062728903 -1.5331886 1.1135813 13000 0.44844353 -2.0672473 0.07057216 -1.5486053 0.9416127 14000 0.44211202 -2.0804052 0.056164487 -1.5824971 0.99700319 15000 0.45659943 -2.0711771 0.059428792 -1.5555294 1.1123211 16000 0.45113626 -2.0895625 0.057848795 -1.5809534 1.0015991 17000 0.44423013 -2.0840859 0.06718595 -1.57304 0.92034012 18000 0.45279338 -2.0644167 0.058541719 -1.5534589 1.1560585 19000 0.44673847 -2.0729637 0.061474462 -1.565123 0.99627228 20000 0.44428193 -2.0937135 0.066588799 -1.583213 0.86154418 21000 0.45902797 -2.0821041 0.057286828 -1.5661718 0.76853595 22000 0.45733559 -2.0962718 0.064103239 -1.5752141 0.90967955 23000 0.44617227 -2.070896 0.061562573 -1.5635329 0.92864876 24000 0.45569898 -2.0843503 0.061015469 -1.5680156 0.90170833 25000 0.45952666 -2.0892064 0.058901296 -1.5711614 0.9123274 26000 0.44773853 -2.0896169 0.065994021 -1.5762575 0.8887526 27000 0.43541542 -2.0893237 0.060387783 -1.5938834 0.97604018 28000 0.44025187 -2.0937721 0.066174764 -1.5877124 0.98394478 29000 0.44695847 -2.0966733 0.064980967 -1.5851064 0.78278706 30000 0.44848319 -2.1017012 0.053308469 -1.6002833 0.85185298 31000 0.45215181 -2.0927324 0.057875178 -1.5830822 0.77068692 32000 0.44586981 -2.0962193 0.056970051 -1.593751 0.85672441 33000 0.43591379 -2.1069871 0.064934652 -1.6065019 0.87081371 34000 0.44153683 -2.0967535 0.061537811 -1.5940468 0.75497708 35000 0.45482946 -2.1045277 0.060250612 -1.5898266 0.80290163 36000 0.45 -2.1154856 0.052206018 -1.6136546 0.67520748 37000 0.44973679 -2.1076496 0.067371347 -1.5909163 0.83319072 38000 0.45549751 -2.1044983 0.061863351 -1.587517 0.6786145 39000 0.43927254 -2.1159446 0.057855173 -1.6191829 0.66483475 40000 0.43711657 -2.0941837 0.063039594 -1.5943918 0.90680301 41000 0.43992749 -2.0931285 0.063772204 -1.5897954 0.7538478 42000 0.44374588 -2.1029745 0.061963499 -1.5976349 0.74793466 43000 0.45 -2.0916744 0.055058096 -1.5869913 0.86069235 44000 0.45381626 -2.0984483 0.059995477 -1.5850147 0.74948091 45000 0.44547409 -2.1217483 0.058753101 -1.6178924 0.57348898 46000 0.43283033 -2.1054695 0.059343099 -1.6136567 0.77490901 47000 0.44310217 -2.1215687 0.066613901 -1.6122219 0.73014542 48000 0.44611257 -2.118313 0.05944897 -1.6131232 0.59077782 49000 0.44114725 -2.0911126 0.065639368 -1.5846936 0.78309201 50000 0.44572124 -2.0892024 0.065540869 -1.5783117 0.87647821 51000 0.4460699 -2.1142274 0.061090043 -1.6074391 0.61721581 52000 0.44799203 -2.1122931 0.056821256 -1.6078531 0.70734576 53000 0.44819437 -2.1098838 0.058117987 -1.6039449 0.71349136 54000 0.45 -2.1384776 0.051012047 -1.6378405 0.4810217 55000 0.43931842 -2.1053055 0.061275315 -1.6050778 0.58268948 56000 0.44126963 -2.1133637 0.057474037 -1.6149877 0.68063945 57000 0.45823746 -2.1205329 0.065224217 -1.5974531 0.73788456 58000 0.437031 -2.0998724 0.051717885 -1.6114877 0.86071379 59000 0.45070454 -2.1115874 0.053721754 -1.6075367 0.62358834 60000 0.44181643 -2.1243164 0.060489492 -1.6223786 0.6992428 Loop time of 13.7021 on 1 procs for 60000 steps with 1200 atoms Performance: 1891674.479 tau/day, 4378.876 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5222 | 9.5222 | 9.5222 | 0.0 | 69.49 Bond | 0.39977 | 0.39977 | 0.39977 | 0.0 | 2.92 Neigh | 2.1261 | 2.1261 | 2.1261 | 0.0 | 15.52 Comm | 0.26046 | 0.26046 | 0.26046 | 0.0 | 1.90 Output | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.01 Modify | 1.1202 | 1.1202 | 1.1202 | 0.0 | 8.18 Other | | 0.2726 | | | 1.99 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 417 ave 417 max 417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9495 ave 9495 max 9495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9495 Ave neighs/atom = 7.9125 Ave special neighs/atom = 0.5 Neighbor list builds = 4885 Dangerous builds = 0 Total wall time: 0:00:13