LAMMPS (29 Mar 2019) 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) 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 CPU = 0.000413656 secs read_data CPU = 0.00487924 secs special_bonds fene 2 = max # of 1-2 neighbors 2 = max # of special neighbors special bonds CPU = 0.000178576 secs 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) = 3.758 | 3.85 | 4.126 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 0.0906248 on 4 procs for 1000 steps with 1200 atoms Performance: 4766906.584 tau/day, 11034.506 timesteps/s 98.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036572 | 0.039266 | 0.041216 | 1.0 | 43.33 Bond | 0.0023205 | 0.0024512 | 0.0025697 | 0.2 | 2.70 Neigh | 0.0088909 | 0.0089301 | 0.0089679 | 0.0 | 9.85 Comm | 0.022308 | 0.024047 | 0.027175 | 1.3 | 26.53 Output | 0.00057411 | 0.00061274 | 0.00071025 | 0.0 | 0.68 Modify | 0.0083182 | 0.0092374 | 0.0098341 | 0.6 | 10.19 Other | | 0.006081 | | | 6.71 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 50 #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 1000 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) = 4.001 | 4.032 | 4.124 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 50 0.59734982 -1.8103783 0.076066922 -1.1374593 3.2770557 100 0.45 -1.8347112 0.093132329 -1.2919539 3.024661 150 0.51924311 -1.8943977 0.076004124 -1.2995832 2.5570373 200 0.45 -1.8918672 0.082422107 -1.3598201 2.5629655 250 0.50281134 -1.920406 0.074011331 -1.3440023 2.3518682 300 0.45 -1.9351047 0.075337265 -1.4101424 2.3249947 350 0.47650026 -1.9313687 0.072115117 -1.3831504 2.1987532 400 0.45 -1.9554318 0.081603939 -1.4242028 2.0787066 450 0.47220236 -1.9468502 0.065625625 -1.4094157 2.0984288 500 0.4684673 -1.9444333 0.076696285 -1.3996601 2.0528682 550 0.47683128 -1.958676 0.070589721 -1.4116523 2.0856023 600 0.46851245 -1.9338267 0.070605469 -1.3950992 2.26405 650 0.46874143 -1.9462493 0.069134686 -1.4087638 2.1070262 700 0.4643739 -1.9309953 0.071977511 -1.3950309 2.225692 750 0.47326259 -1.9484258 0.075435808 -1.4001218 2.0880235 800 0.45 -1.9646003 0.06415956 -1.4508158 2.0612703 850 0.46748278 -1.9705588 0.06038513 -1.4430804 1.9472884 900 0.46909438 -1.9537221 0.062470305 -1.4225483 2.0223008 950 0.45631508 -1.9387742 0.067536066 -1.4153033 2.063854 1000 0.45 -1.9727651 0.058608085 -1.464532 1.9982447 Loop time of 0.0878521 on 4 procs for 1000 steps with 1200 atoms Performance: 4917357.613 tau/day, 11382.772 timesteps/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043517 | 0.044455 | 0.046903 | 0.7 | 50.60 Bond | 0.0020199 | 0.0022303 | 0.0024347 | 0.4 | 2.54 Neigh | 0.012207 | 0.012335 | 0.012512 | 0.1 | 14.04 Comm | 0.014938 | 0.018265 | 0.020068 | 1.5 | 20.79 Output | 0.00061369 | 0.00064814 | 0.00073504 | 0.0 | 0.74 Modify | 0.0052264 | 0.0053691 | 0.0055039 | 0.2 | 6.11 Other | | 0.00455 | | | 5.18 Nlocal: 300 ave 305 max 296 min Histogram: 1 1 0 0 0 0 1 0 0 1 Nghost: 219.5 ave 228 max 214 min Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 2146.5 ave 2201 max 2114 min Histogram: 1 1 0 1 0 0 0 0 0 1 Total # of neighbors = 8586 Ave neighs/atom = 7.155 Ave special neighs/atom = 0.5 Neighbor list builds = 86 Dangerous builds = 0 Total wall time: 0:00:00