LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 3d box with an external potential (ignoring dipolar interactions) units lj atom_style hybrid sphere dipole WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) dimension 3 boundary s s s region box block -2 2 -2 2 -2 2 create_box 1 box Created orthogonal box = (-2 -2 -2) to (2 2 2) 1 by 2 by 2 MPI processor grid create_atoms 1 random 100 12345 NULL Created 100 atoms using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004) create_atoms CPU = 0.000 seconds # need both mass settings due to hybrid atom style mass 1 1.0 set group all mass 1.0 Setting atom values ... 100 settings made for mass set group all diameter 0.1 Setting atom values ... 100 settings made for diameter set group all dipole/random 98934 0.01 Setting atom values ... 100 settings made for dipole/random pair_style none comm_modify cutoff 3.0 velocity all create 0.0 87287 mom yes rot yes fix 1 all nve/sphere update dipole ############################################################################################################### ## Yukawa potential #fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 ## Gradually increasing uniform field #variable E equal ramp(0,1) #fix 2 all efield/lepton "-v_E*(x+y+z)" ## Linear gradient field fix 2 all efield/lepton "-1/6*x^3" step 1e-6 fix_modify 2 energy yes ############################################################################################################### timestep 1e-3 compute erot all erotate/sphere variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot thermo_style custom step temp ke c_erot pe v_etotal thermo 500 thermo_modify norm no #dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz run 10000 WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442) Per MPI rank memory allocation (min/avg/max) = 4.289 | 4.289 | 4.289 Mbytes Step Temp KinEng c_erot PotEng v_etotal 0 0 0 0 0.036419797 0.036419797 500 3.7159175e-06 0.00055181374 0.44262618 -0.40675701 0.036420985 1000 1.2808438e-05 0.0019020531 0.24499116 -0.21047295 0.036420259 1500 2.8343769e-05 0.0042090498 0.26504485 -0.2328336 0.036420307 2000 4.8796894e-05 0.0072463388 0.30953526 -0.28036098 0.036420618 2500 7.8933715e-05 0.011721657 0.2015076 -0.17680909 0.036420173 3000 0.00011381678 0.016901791 0.31002163 -0.29050294 0.036420476 3500 0.00015650339 0.023240753 0.27837968 -0.26520001 0.036420418 4000 0.00020429109 0.030337227 0.26201101 -0.25592795 0.036420289 4500 0.00026362339 0.039148074 0.29769952 -0.3004271 0.036420499 5000 0.00033328941 0.049493478 0.21642442 -0.22949776 0.036420131 5500 0.00040914224 0.060757622 0.28422322 -0.30856047 0.036420377 6000 0.00049425119 0.073396302 0.31767 -0.35464572 0.03642058 6500 0.00058508892 0.086885704 0.29079532 -0.34126075 0.036420276 7000 0.00069845073 0.10371993 0.25776048 -0.32506015 0.036420262 7500 0.0008215656 0.12200249 0.27033777 -0.35591972 0.036420539 8000 0.00095528125 0.14185927 0.33943527 -0.44487406 0.036420479 8500 0.0011052502 0.16412965 0.26727165 -0.39498109 0.036420218 9000 0.0012738298 0.18916373 0.31082058 -0.46356382 0.036420485 9500 0.001464197 0.21743325 0.25669856 -0.43771158 0.036420224 10000 0.0016627654 0.24692067 0.36273185 -0.57323194 0.036420578 Loop time of 0.985035 on 4 procs for 10000 steps with 100 atoms Performance: 877125.838 tau/day, 10151.919 timesteps/s, 1.015 Matom-step/s 67.7% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 7.22e-07 | 8.9125e-07 | 1.031e-06 | 0.0 | 0.00 Comm | 0.09818 | 0.1024 | 0.10798 | 1.1 | 10.40 Output | 0.00021634 | 0.00028668 | 0.00044312 | 0.0 | 0.03 Modify | 0.773 | 0.81845 | 0.84055 | 3.0 | 83.09 Other | | 0.06389 | | | 6.49 Nlocal: 25 ave 30 max 23 min Histogram: 2 1 0 0 0 0 0 0 0 1 Nghost: 75 ave 77 max 70 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 5 Dangerous builds = 0 Total wall time: 0:00:00