LAMMPS (22 Jan 2008) # 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) 2 by 2 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 = 2.07665 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 0.490955 on 4 procs for 1000 steps with 1200 atoms Pair time (%) = 0.0608874 (12.4018) Bond time (%) = 0.00615633 (1.25395) Neigh time (%) = 0.00803632 (1.63687) Comm time (%) = 0.342579 (69.7779) Outpt time (%) = 0.00870401 (1.77287) Other time (%) = 0.0645928 (13.1565) Nlocal: 300 ave 302 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 3 Nghost: 101.75 ave 105 max 100 min Histogram: 1 0 2 0 0 0 0 0 0 1 Neighs: 794 ave 811 max 774 min Histogram: 1 0 0 0 1 0 0 1 0 1 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 = 2.08821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551 1000 0.44913925 -1.9350607 0.071368027 -1.4151148 2.1469799 2000 0.46330233 -2.0109066 0.060062476 -1.4881209 1.5324898 3000 0.45558043 -2.0007635 0.059797299 -1.4859552 1.5702601 4000 0.45220563 -2.0072356 0.056527027 -1.4990682 1.638398 5000 0.44785006 -2.0311932 0.060134137 -1.5237688 1.230184 6000 0.45771088 -2.0463288 0.069315928 -1.5198741 1.2460547 7000 0.46138508 -2.0487713 0.057977884 -1.529985 1.2468528 8000 0.44559611 -2.0638065 0.062625272 -1.5561421 1.20002 9000 0.45 -2.061874 0.056615058 -1.5558214 1.1272832 10000 0.45166111 -2.0830577 0.057737309 -1.5742238 0.97887077 11000 0.44698685 -2.069784 0.055068221 -1.5682876 1.0177951 12000 0.46301669 -2.0580068 0.055605722 -1.5399631 1.1559766 13000 0.44484462 -2.0819608 0.061742828 -1.5759295 0.93700282 14000 0.44041342 -2.0635971 0.057739522 -1.5659947 1.0577447 15000 0.44729718 -2.0913481 0.065605983 -1.579004 0.87294698 16000 0.44435529 -2.0663697 0.060050789 -1.5625191 1.0631116 17000 0.44386777 -2.0903336 0.059516752 -1.587504 0.81739013 18000 0.45689902 -2.0971983 0.054107571 -1.5867628 0.71897374 19000 0.4472909 -2.0884034 0.058274968 -1.5833967 0.95673839 20000 0.44814664 -2.0845781 0.048930184 -1.5880615 0.80827939 21000 0.44928982 -2.1002512 0.053169424 -1.5983536 0.87819514 22000 0.44789387 -2.0897931 0.052822646 -1.5896365 0.98715706 23000 0.4433766 -2.0885794 0.066555201 -1.5792019 0.89898598 24000 0.44312667 -2.0861432 0.063151224 -1.5804193 0.95502225 25000 0.44098155 -2.0862551 0.059710845 -1.5861139 0.91917278 26000 0.45495856 -2.1061747 0.062767897 -1.5890169 0.77211421 27000 0.4594986 -2.0958799 0.055287838 -1.5816679 0.71488348 28000 0.4575183 -2.1105669 0.057934393 -1.5956861 0.73787599 29000 0.45421662 -2.0756975 0.057553024 -1.5644956 0.74039524 30000 0.4585136 -2.1105471 0.065985026 -1.5866216 0.73259472 31000 0.44753589 -2.0917336 0.063360868 -1.5813962 0.84906857 32000 0.44032392 -2.0946933 0.062048876 -1.5928709 0.85477256 33000 0.46201854 -2.1053574 0.05975115 -1.5841652 0.83818932 34000 0.44113983 -2.0919028 0.057435684 -1.5938787 0.85594396 35000 0.44618448 -2.1018231 0.067168229 -1.5890281 0.83395278 36000 0.44369159 -2.1069618 0.062019195 -1.6018056 0.78846571 37000 0.45 -2.1114624 0.058110601 -1.6039143 0.7636489 38000 0.4467252 -2.1236195 0.05737899 -1.6200737 0.66412548 39000 0.45340978 -2.0949326 0.064106121 -1.5779835 0.78205295 40000 0.45764316 -2.1083827 0.067605249 -1.5837063 0.52832333 41000 0.44990529 -2.1093636 0.060159079 -1.5998616 0.73739844 42000 0.43206581 -2.11498 0.0601205 -1.6233338 0.62095123 43000 0.45994792 -2.1258732 0.066327507 -1.6001727 0.65184873 44000 0.44630971 -2.1233109 0.060169292 -1.6173898 0.40001409 45000 0.46411804 -2.0884843 0.059218361 -1.5657281 0.79695879 46000 0.43537118 -2.0998107 0.059065989 -1.6059177 0.81031265 47000 0.43358801 -2.0923508 0.063011733 -1.5962931 0.80685805 48000 0.43269029 -2.1137973 0.064359382 -1.6172885 0.58880044 49000 0.45152462 -2.1061598 0.051956693 -1.6032429 0.60144086 50000 0.44478646 -2.1149128 0.061234138 -1.6094482 0.6469632 51000 0.45019705 -2.1220268 0.060861152 -1.6115313 0.64270507 52000 0.43441062 -2.1002627 0.061381281 -1.6050138 0.59292368 53000 0.45987875 -2.1235389 0.061089767 -1.6031452 0.63069651 54000 0.46481074 -2.1279595 0.064073893 -1.5996559 0.51751117 55000 0.44094766 -2.1099173 0.060438881 -1.609082 0.74322185 56000 0.46544759 -2.1154714 0.05368944 -1.5969162 0.69683289 57000 0.44210658 -2.1087889 0.061886033 -1.6053489 0.74955564 58000 0.44315581 -2.1143795 0.062404579 -1.609373 0.69155981 59000 0.44795459 -2.120618 0.061673573 -1.6115498 0.70340021 60000 0.44468469 -2.1226864 0.068304275 -1.6102533 0.67010695 Loop time of 31.6764 on 4 procs for 60000 steps with 1200 atoms Pair time (%) = 5.20959 (16.4463) Bond time (%) = 0.359324 (1.13436) Neigh time (%) = 0.83879 (2.648) Comm time (%) = 20.8686 (65.8808) Outpt time (%) = 0.261901 (0.826802) Other time (%) = 4.13813 (13.0638) Nlocal: 300 ave 308 max 294 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 221.75 ave 228 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 2402.25 ave 2457 max 2258 min Histogram: 1 0 0 0 0 0 0 0 0 3 Total # of neighbors = 9609 Ave neighs/atom = 8.0075 Ave special neighs/atom = 0.5 Neighbor list builds = 4871 Dangerous builds = 0