LAMMPS (5 Oct 2007) # 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 0 1 1 2 = max # of 1-2 neighbors 2 = max # of special neighbors pair_style soft 1.12246 pair_coeff * * 1.0 20.0 1.12246 bond_style harmonic bond_coeff 1 50.0 0.75 velocity all create 0.45 2349852 fix 1 all nve fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 fix 3 all enforce2d thermo 50 run 1000 Memory usage per processor = 1.65429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018 50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428 100 0.45 0.73037684 0.054821983 1.2346363 2.3192865 150 0.67532546 0.72388376 0.043478036 1.4418431 2.8741848 200 0.45 0.78466058 0.076912805 1.3110109 3.0409372 250 0.66488946 0.69771453 0.081047682 1.4428206 3.6911924 300 0.45 0.76794745 0.066716745 1.2841017 3.7855266 350 0.67629601 0.62549506 0.072636862 1.3735826 4.2848322 400 0.45 0.68493339 0.090717081 1.225088 4.4713609 450 0.56732174 0.64322231 0.080690687 1.2905256 4.7372687 500 0.45 0.64764573 0.078468194 1.1755514 4.7911172 550 0.56476697 0.58160926 0.080519682 1.22619 4.9721793 600 0.45 0.58331363 0.088243449 1.1209946 5.131088 650 0.5229482 0.54530348 0.09321673 1.1608147 5.2637478 700 0.45 0.52374674 0.085166964 1.0583512 5.2922505 750 0.51528063 0.48974532 0.086434828 1.0908167 5.3858022 800 0.45 0.50467091 0.090255509 1.0443639 5.5801625 850 0.4950534 0.48512921 0.091950432 1.0715142 5.6661389 900 0.45 0.48352312 0.097223467 1.0301841 5.7149691 950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965 1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912 Loop time of 0.299572 on 1 procs for 1000 steps with 1200 atoms Pair time (%) = 0.20294 (67.7435) Bond time (%) = 0.020797 (6.94224) Neigh time (%) = 0.0272005 (9.07977) Comm time (%) = 0.00607586 (2.02818) Outpt time (%) = 0.000560284 (0.187028) Other time (%) = 0.0419979 (14.0193) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 193 ave 193 max 193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3176 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3176 Ave neighs/atom = 2.64667 Ave special neighs/atom = 0.5 Neighbor list builds = 93 Dangerous builds = 0 # 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 = 1.73821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551 1000 0.44913703 -1.9350593 0.071369049 -1.4151147 2.1470317 2000 0.46990408 -1.9863161 0.065077829 -1.4519216 1.6695179 3000 0.45096845 -2.0130162 0.061423646 -1.5011878 1.5489907 4000 0.4496134 -1.9991224 0.056693551 -1.4933774 1.5523766 5000 0.45935435 -2.0241729 0.065531769 -1.499861 1.3256492 6000 0.45626587 -2.0230661 0.060868899 -1.5065016 1.4541788 7000 0.46322362 -2.0578954 0.058349198 -1.5369017 1.2398016 8000 0.45253301 -2.0527631 0.069121572 -1.5316742 1.1230521 9000 0.45 -2.0616322 0.059639854 -1.5525549 1.0931151 10000 0.45473743 -2.0680168 0.062865722 -1.5509821 1.0393117 11000 0.46282597 -2.0645336 0.061660553 -1.5406256 1.0473486 12000 0.45729042 -2.0903864 0.053745705 -1.5799219 0.99522961 13000 0.45 -2.0993317 0.063786977 -1.5861073 0.81046383 14000 0.44464915 -2.0836131 0.061515258 -1.5780045 0.91036442 15000 0.45077322 -2.1026035 0.064321304 -1.5880724 0.72445371 16000 0.43806107 -2.0796558 0.056496971 -1.5856453 0.81980005 17000 0.44674015 -2.0942208 0.060106495 -1.5879326 0.88506041 18000 0.4517901 -2.0923656 0.051892418 -1.5892478 0.88650049 19000 0.45452903 -2.1066926 0.064413446 -1.5883183 0.70616051 20000 0.46590873 -2.1035695 0.049979109 -1.588264 0.68424889 21000 0.46952716 -2.1025765 0.05919241 -1.5744438 0.70616051 22000 0.4439583 -2.1004401 0.064237519 -1.5927993 0.70386205 23000 0.43508823 -2.0895563 0.067366868 -1.5876451 0.78908122 24000 0.43586625 -2.0944908 0.061850537 -1.5973188 0.75354904 25000 0.46055804 -2.0980569 0.057842949 -1.5802316 0.78832968 26000 0.44612123 -2.0803277 0.057849021 -1.5769151 0.88337838 27000 0.44546513 -2.0816879 0.060389445 -1.5763901 0.85808583 28000 0.43991361 -2.1030181 0.059409891 -1.6042445 0.71982555 29000 0.44356162 -2.1096901 0.052709226 -1.6139737 0.64555675 30000 0.43167655 -2.0778243 0.063810749 -1.5828766 0.94008105 31000 0.46020547 -2.0996246 0.055929654 -1.5840647 0.78413535 32000 0.44053792 -2.1146449 0.066783802 -1.6078738 0.80809122 33000 0.46051154 -2.1125835 0.054178744 -1.5984689 0.63733653 34000 0.4385451 -2.09542 0.058510448 -1.5989126 0.65064895 35000 0.44884027 -2.1147487 0.062438249 -1.6040312 0.74279786 36000 0.45524152 -2.1236253 0.056937704 -1.6120151 0.57159807 37000 0.45 -2.1085043 0.055110778 -1.603956 0.75114055 38000 0.43889198 -2.1102778 0.062986806 -1.6089476 0.63880845 39000 0.46777901 -2.1265214 0.053125894 -1.6062012 0.63053536 40000 0.45690015 -2.1199761 0.054748517 -1.6088985 0.68532972 41000 0.45311829 -2.0896266 0.051934484 -1.5851402 0.96365527 42000 0.45921622 -2.1034581 0.060948692 -1.5838672 0.73506328 43000 0.45 -2.1082479 0.056762774 -1.6020476 0.72674441 44000 0.4336231 -2.0956954 0.058341601 -1.6042727 0.74559009 45000 0.44994151 -2.1060939 0.057939004 -1.5987759 0.80070112 46000 0.44025695 -2.1197274 0.053721478 -1.6262993 0.6154191 47000 0.43248313 -2.1228046 0.062087253 -1.6287748 0.63193935 48000 0.44731445 -2.1105501 0.057531307 -1.6062635 0.67718731 49000 0.43994092 -2.1055833 0.05429976 -1.6118925 0.77492942 50000 0.44810318 -2.1233595 0.060967052 -1.6148494 0.59090715 51000 0.44881752 -2.102071 0.054986409 -1.5988281 0.59834463 52000 0.45426625 -2.1169037 0.058260039 -1.6049453 0.68188266 53000 0.45073048 -2.1230063 0.056513588 -1.6163256 0.62426353 54000 0.44959432 -2.1222829 0.063811706 -1.6094389 0.54386719 55000 0.45132261 -2.1279628 0.064303102 -1.6129012 0.64603693 56000 0.43984398 -2.1089368 0.073286695 -1.596356 0.68889946 57000 0.44087794 -2.1314477 0.062602042 -1.6285188 0.58345594 58000 0.45 -2.1366398 0.055525068 -1.6316773 0.46829877 59000 0.45897732 -2.1226343 0.055496441 -1.6087343 0.62440113 60000 0.46465277 -2.1313407 0.05734796 -1.6099208 0.4918466 Loop time of 25.4601 on 1 procs for 60000 steps with 1200 atoms Pair time (%) = 17.8533 (70.1228) Bond time (%) = 1.24497 (4.88989) Neigh time (%) = 3.0618 (12.0259) Comm time (%) = 0.531314 (2.08685) Outpt time (%) = 0.200944 (0.789252) Other time (%) = 2.56771 (10.0852) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9819 ave 9819 max 9819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9819 Ave neighs/atom = 8.1825 Ave special neighs/atom = 0.5 Neighbor list builds = 4883 Dangerous builds = 0