LAMMPS (5 Oct 2016) # Point dipoles in a 2d box units lj atom_style hybrid sphere dipole dimension 2 lattice sq2 0.7 Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 region box block 0 10 0 10 -0.5 0.5 create_box 1 box Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 200 atoms # need both mass settings due to hybrid atom style mass 1 1.0 set group all mass 1.0 200 settings made for mass set group all dipole/random 98934 0.75 200 settings made for dipole/random velocity all create 0.0 87287 mom no pair_style lj/cut/dipole/cut 2.5 pair_coeff * * 1.0 1.0 neighbor 0.3 bin neigh_modify delay 0 fix 1 all nve/sphere update dipole fix 2 all enforce2d timestep 0.005 compute erot all erotate/sphere thermo_style custom step temp epair c_erot etotal press thermo 500 #dump 1 all custom 500 dump.dipole id type x y z mux muy #dump 1 all image 250 image.*.jpg mux type # zoom 1.6 adiam 1.2 #dump_modify 1 pad 5 run 10000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 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 = 13 13 2 Memory usage per processor = 4.47621 Mbytes Step Temp E_pair c_erot TotEng Press 0 0 -2.1909822 0 -2.1909822 -2.5750971 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 1500 0.4211022 -2.8019061 0.19532181 -2.3829095 0.18067144 2000 0.39019893 -2.7914865 0.22407024 -2.4032385 -0.4091294 2500 0.40223098 -2.8137328 0.24270568 -2.4135129 -0.33712682 3000 0.43134251 -2.8297507 0.23156863 -2.4005649 -0.03874002 3500 0.4371177 -2.7992742 0.20071043 -2.3643421 -0.1177505 4000 0.40172237 -2.783663 0.22854198 -2.3839493 -0.016498497 4500 0.43131902 -2.8033297 0.22274751 -2.3741673 0.042304219 5000 0.43199785 -2.8317062 0.25487137 -2.4018684 -0.13863416 5500 0.45130496 -2.8225328 0.23220183 -2.3734843 0.11468611 6000 0.45365193 -2.8417511 0.24954005 -2.3903675 -0.12276716 6500 0.46129146 -2.8010207 0.21880638 -2.3420357 -0.13052608 7000 0.41700962 -2.7768891 0.25189185 -2.3619645 -0.41894812 7500 0.4156575 -2.7287605 0.21704468 -2.3151813 0.022065042 8000 0.43032108 -2.7802305 0.2541409 -2.352061 0.018040465 8500 0.47855371 -2.7877194 0.2130575 -2.3115585 -0.10958707 9000 0.42318631 -2.7600929 0.25229644 -2.3390225 0.36820391 9500 0.42857449 -2.6958592 0.18686752 -2.2694276 0.15379721 10000 0.43323126 -2.71981 0.22185737 -2.2887449 0.038354509 Loop time of 0.406978 on 4 procs for 10000 steps with 200 atoms Performance: 10614834.981 tau/day, 24571.377 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 | 0.18518 | 0.23558 | 0.25487 | 6.0 | 57.88 Neigh | 0.0090437 | 0.011033 | 0.011971 | 1.1 | 2.71 Comm | 0.086857 | 0.10807 | 0.16262 | 9.6 | 26.56 Output | 0.00029182 | 0.00031263 | 0.00035739 | 0.1 | 0.08 Modify | 0.022396 | 0.025649 | 0.026865 | 1.2 | 6.30 Other | | 0.02633 | | | 6.47 Nlocal: 50 ave 53 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 3 Nghost: 89.75 ave 94 max 83 min Histogram: 1 0 0 0 0 0 1 0 1 1 Neighs: 411.25 ave 459 max 307 min Histogram: 1 0 0 0 0 0 0 0 2 1 Total # of neighbors = 1645 Ave neighs/atom = 8.225 Neighbor list builds = 685 Dangerous builds = 0 Total wall time: 0:00:00