LAMMPS (8 Apr 2021) using 1 OpenMP thread(s) per MPI task ##### overdamped dynamics of non-interacting ellipsoids in 2D ##### variable rng string gaussian variable seed string 198098 variable temp string 1.0 variable gamma_r_1 string inf variable gamma_r_2 string inf variable gamma_r_3 string 0.1 variable gamma_t_1 string 5.0 variable gamma_t_2 string 7.0 variable gamma_t_3 string inf variable params string ${rng}_${temp}_${gamma_r_1}_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3} variable params string gaussian_${temp}_${gamma_r_1}_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3} variable params string gaussian_1.0_${gamma_r_1}_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3} variable params string gaussian_1.0_inf_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3} variable params string gaussian_1.0_inf_inf_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3} variable params string gaussian_1.0_inf_inf_0.1_${gamma_t_1}_${gamma_t_2}_${gamma_t_3} variable params string gaussian_1.0_inf_inf_0.1_5.0_${gamma_t_2}_${gamma_t_3} variable params string gaussian_1.0_inf_inf_0.1_5.0_7.0_${gamma_t_3} variable params string gaussian_1.0_inf_inf_0.1_5.0_7.0_inf units lj atom_style hybrid dipole ellipsoid 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:156) dimension 2 newton off lattice sq 0.4 Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388 region box block -30 30 -30 30 -0.2 0.2 create_box 1 box Created orthogonal box = (-47.434165 -47.434165 -0.31622777) to (47.434165 47.434165 0.31622777) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 3600 atoms create_atoms CPU = 0.007 seconds mass * 1.0 set type * dipole/random ${seed} 1.0 set type * dipole/random 198098 1.0 Setting atom values ... 3600 settings made for dipole/random set type * shape 3.0 1.0 1.0 Setting atom values ... 3600 settings made for shape set type * quat/random ${seed} set type * quat/random 198098 Setting atom values ... 3600 settings made for quat/random velocity all create 1.0 1 loop geom neighbor 1.0 bin neigh_modify every 1 delay 1 check yes pair_style none fix 1 all brownian/asphere ${temp} ${seed} rng ${rng} gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3} gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 ${seed} rng ${rng} gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3} gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng ${rng} gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3} gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng gaussian gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3} gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng gaussian gamma_r_eigen inf ${gamma_r_2} ${gamma_r_3} gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng gaussian gamma_r_eigen inf inf ${gamma_r_3} gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng gaussian gamma_r_eigen inf inf 0.1 gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng gaussian gamma_r_eigen inf inf 0.1 gamma_t_eigen 5.0 ${gamma_t_2} ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng gaussian gamma_r_eigen inf inf 0.1 gamma_t_eigen 5.0 7.0 ${gamma_t_3} dipole 1.0 0.0 0.0 fix 1 all brownian/asphere 1.0 198098 rng gaussian gamma_r_eigen inf inf 0.1 gamma_t_eigen 5.0 7.0 inf dipole 1.0 0.0 0.0 #initialisation for the main run # MSD compute msd all msd thermo_style custom step ke pe c_msd[*] #dump 1 all custom 1000 dump_${params}_2d.lammpstrj id type # x y z xu yu zu mux muy muz fx fy fz #dump_modify 1 first yes sort id timestep 0.00001 thermo 100 # main run run 3000 WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2141) WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:167) Per MPI rank memory allocation (min/avg/max) = 5.102 | 5.102 | 5.102 Mbytes Step KinEng PotEng c_msd[1] c_msd[2] c_msd[3] c_msd[4] 0 0.99972222 0 0 0 0 0 100 33874.438 0 0.0003458147 0.00033165629 0 0.00067747099 200 34893.188 0 0.00066290209 0.00068146332 0 0.0013443654 300 34494.226 0 0.0010064902 0.0010276646 0 0.0020341548 400 34537.887 0 0.0013457339 0.0014057042 0 0.0027514381 500 34458.46 0 0.0017006949 0.0017120083 0 0.0034127033 600 33229.977 0 0.0020841613 0.0020485346 0 0.0041326959 700 33288.631 0 0.0024270272 0.0023673304 0 0.0047943576 800 35317.512 0 0.0027924435 0.0026950912 0 0.0054875347 900 33094.299 0 0.0031503627 0.0030789319 0 0.0062292946 1000 35801.751 0 0.003489398 0.0034594626 0 0.0069488607 1100 33427.701 0 0.0038547506 0.0038375809 0 0.0076923316 1200 34675.07 0 0.0041824195 0.0042017298 0 0.0083841493 1300 33080.294 0 0.0045258945 0.0045816356 0 0.0091075301 1400 34927.288 0 0.0048252992 0.0049215701 0 0.0097468693 1500 34338.558 0 0.0051959155 0.0053020102 0 0.010497926 1600 34686.248 0 0.0055111463 0.0056220225 0 0.011133169 1700 34336.158 0 0.0059240394 0.0059060319 0 0.011830071 1800 34315.859 0 0.0063027944 0.0063004467 0 0.012603241 1900 35096.721 0 0.0066098525 0.00672222 0 0.013332073 2000 33544.18 0 0.0069401261 0.007074124 0 0.01401425 2100 33863.219 0 0.0072726502 0.0074175954 0 0.014690246 2200 34705.892 0 0.0075586722 0.0077552683 0 0.015313941 2300 34025.357 0 0.0079046728 0.0081760519 0 0.016080725 2400 34741.849 0 0.008252969 0.0085203087 0 0.016773278 2500 34406.959 0 0.0085370091 0.0088556377 0 0.017392647 2600 34062.63 0 0.0088134153 0.0092536326 0 0.018067048 2700 34677.666 0 0.0090592854 0.0096225881 0 0.018681874 2800 33464.216 0 0.0093984162 0.0099647695 0 0.019363186 2900 32920.721 0 0.0098222985 0.010366517 0 0.020188816 3000 34539.66 0 0.010133317 0.01068102 0 0.020814337 Loop time of 1.12143 on 4 procs for 3000 steps with 3600 atoms Performance: 2311.341 tau/day, 2675.163 timesteps/s 96.1% 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 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036017 | 0.042828 | 0.051558 | 2.7 | 3.82 Output | 0.0012608 | 0.0025993 | 0.0063775 | 4.3 | 0.23 Modify | 0.9002 | 0.93095 | 0.99546 | 3.9 | 83.01 Other | | 0.1451 | | | 12.93 Nlocal: 900.000 ave 900 max 900 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 61.0000 ave 61 max 61 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0.0000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01