LAMMPS (23 Jun 2017) using 1 OpenMP thread(s) per MPI task units lj atom_style ellipsoid boundary p p p read_data Data_region orthogonal box = (0 0 0) to (60 60 60) 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms 3 ellipsoids reading velocities ... 3 velocities #------------------------------------# region the_wall block 20. 40. 20. 40. 20. 40. side out #------------------------------------# pair_style resquared 1 pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1 #------------------------------------# timestep 0.0005 #------------------------------------# fix EES_block all wall/region/ees the_wall 10. 1. 20 #^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^# thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3] fix NVE all nve/asphere #------------------------------------# compute qw all property/atom quatw compute qi all property/atom quati compute qj all property/atom quatj compute qk all property/atom quatk #------------------------------------# thermo 500 #dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk run 50000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.3 ghost atom cutoff = 1.3 binsize = 0.65, bins = 93 93 93 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair resquared, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 7.958 | 7.958 | 7.958 Mbytes Step Temp Press TotEng f_EES_block[1] f_EES_block[3] 0 161.26842 0.0014932261 161.26842 -0.00042715909 -0.00015747012 500 161.26864 0.0014932281 161.26864 -0.00055836679 -0.00017557792 1000 161.26891 0.0014932306 161.26891 -0.00075239934 -0.00019646897 1500 161.26926 0.0014932339 161.26926 -0.0010543331 -0.0002206925 2000 161.26975 0.0014932385 161.26975 -0.0015566164 -0.00024893301 2500 161.27047 0.0014932451 161.27047 -0.0024700842 -0.00028205104 3000 161.27163 0.0014932558 161.27163 -0.0043191186 -0.00032113859 3500 161.27364 0.0014932745 161.27364 -0.0073109231 -0.00036759584 4000 161.26391 0.0014931843 161.26391 0.2453813 -0.00042323837 4500 77.783029 0.00072021324 77.783029 4908.2333 -0.00049044991 5000 160.23852 0.00148369 160.23852 0.13220034 -0.00057240356 5500 160.2431 0.0014837324 160.2431 -0.0072005112 -0.00067338844 6000 160.24148 0.0014837174 160.24148 -0.0040896209 -0.0007993028 6500 160.24071 0.0014837103 160.24071 -0.0023574992 -0.00095841662 7000 160.24038 0.0014837072 160.24038 -0.001495267 -0.001162584 7500 160.24031 0.0014837066 160.24031 -0.0010172907 -0.0014292316 8000 160.24043 0.0014837077 160.24043 -0.00072823316 -0.0017847384 8500 160.24073 0.0014837105 160.24073 -0.00054165121 -0.0022704187 9000 160.24121 0.0014837149 160.24121 -0.00041506183 -0.0029536182 9500 160.24192 0.0014837215 160.24192 -0.00032574317 -0.0039493769 10000 160.24293 0.0014837308 160.24293 -0.00026069929 -0.0054649542 10500 160.2444 0.0014837444 160.2444 -0.00021208476 -0.0078936604 11000 160.2466 0.0014837648 160.2466 -0.00017494913 -0.011981095 11500 160.25001 0.0014837964 160.25001 -0.00014605132 -0.018414768 12000 160.25411 0.0014838343 160.25411 -0.00012320207 -0.0069059119 12500 160.18929 0.0014832342 160.18929 -0.00010488251 1.4672359 13000 127.86814 0.0011839642 127.86814 -9.0014128e-05 1420.4476 13500 154.09961 0.0014268483 154.09961 -7.7815401e-05 5.4703004 14000 154.31359 0.0014288295 154.31359 -6.7709777e-05 0.025351973 14500 154.3112 0.0014288074 154.3112 -5.9265083e-05 -0.020243217 15000 154.30773 0.0014287753 154.30773 -5.2152714e-05 -0.013791198 15500 154.30551 0.0014287547 154.30551 -4.6119584e-05 -0.0090829354 16000 154.30409 0.0014287415 154.30409 -4.0968492e-05 -0.0062748728 16500 154.30315 0.0014287329 154.30315 -3.6544144e-05 -0.004532774 17000 154.30254 0.0014287272 154.30254 -3.2723062e-05 -0.003394041 17500 154.30216 0.0014287237 154.30216 -2.9406189e-05 -0.0026153428 18000 154.30195 0.0014287218 154.30195 -2.6513408e-05 -0.0020627306 18500 154.30188 0.0014287211 154.30188 -2.397943e-05 -0.0016584214 19000 154.30194 0.0014287216 154.30194 -2.1750674e-05 -0.0013550174 19500 154.3021 0.0014287232 154.3021 -1.9782885e-05 -0.0011224153 20000 154.30239 0.0014287258 154.30239 -1.8039282e-05 -0.00094080826 20500 154.30279 0.0014287295 154.30279 -1.6489128e-05 -0.00079676335 21000 154.30332 0.0014287345 154.30332 -1.5106598e-05 -0.00068092925 21500 154.30401 0.0014287409 154.30401 -1.3869884e-05 -0.000586646 22000 154.30489 0.001428749 154.30489 -1.2760487e-05 -0.00050907464 22500 154.30601 0.0014287593 154.30601 -1.1762643e-05 -0.00044463657 23000 154.30743 0.0014287725 154.30743 -1.0862863e-05 -0.00039064328 23500 154.30924 0.0014287893 154.30924 -1.004956e-05 -0.00034504622 24000 154.31159 0.001428811 154.31159 -9.3127419e-06 -0.0003062645 24500 154.31464 0.0014288393 154.31464 8.7817413e-06 -0.00027306395 25000 154.31848 0.0014288748 154.31848 9.4348998e-06 -0.00024447093 25500 154.32222 0.0014289094 154.32222 1.0150613e-05 -0.00021970994 26000 154.31667 0.0014288581 154.31667 1.0936298e-05 -0.0001981578 26500 154.19679 0.0014277481 154.19679 1.1800434e-05 -0.00017930967 27000 151.70582 0.0014046835 151.70582 1.2752738e-05 -0.00016275349 27500 144.06864 0.0013339689 144.06864 1.3804382e-05 -0.00014815061 28000 153.30039 0.0014194481 153.30039 1.4968247e-05 -0.00013522085 28500 153.70626 0.0014232061 153.70626 1.6259237e-05 -0.00012373107 29000 153.73143 0.0014234392 153.73143 1.7694652e-05 -0.00011348611 29500 153.72942 0.0014234205 153.72942 1.9294649e-05 -0.0001043218 30000 153.72536 0.001423383 153.72536 2.1082798e-05 -9.6099303e-05 30500 153.72189 0.0014233508 153.72189 2.3086777e-05 -8.8700684e-05 31000 153.71915 0.0014233255 153.71915 2.533922e-05 -8.2025314e-05 31500 153.71701 0.0014233056 153.71701 2.7878775e-05 -7.5986974e-05 32000 153.7153 0.0014232898 153.7153 3.0751438e-05 -7.05115e-05 32500 153.71392 0.0014232771 153.71392 3.4012214e-05 -6.5534861e-05 33000 153.7128 0.0014232667 153.7128 3.7727241e-05 -6.1001578e-05 33500 153.71187 0.001423258 153.71187 4.1976497e-05 -5.686342e-05 34000 153.71109 0.0014232508 153.71109 4.6857282e-05 -5.3078322e-05 34500 153.71043 0.0014232447 153.71043 5.2488748e-05 -4.9609488e-05 35000 153.70987 0.0014232395 153.70987 5.9017833e-05 -4.6424634e-05 35500 153.70939 0.0014232351 153.70939 6.6627108e-05 -4.3495356e-05 36000 153.70898 0.0014232313 153.70898 7.5545279e-05 -4.0796599e-05 36500 153.70863 0.001423228 153.70863 8.6061387e-05 -3.8306204e-05 37000 153.70832 0.0014232252 153.70832 9.8544264e-05 -3.6004526e-05 37500 153.70806 0.0014232227 153.70806 0.00011346953 -3.3874109e-05 38000 153.70783 0.0014232207 153.70783 0.00013145761 -3.1899404e-05 38500 153.70764 0.0014232189 153.70764 0.00015332826 -3.0066532e-05 39000 153.70748 0.0014232174 153.70748 0.00018017988 -2.836308e-05 39500 153.70736 0.0014232163 153.70736 0.00021350768 -2.6777922e-05 40000 153.70726 0.0014232154 153.70726 0.00025538329 -2.5301066e-05 40500 153.70719 0.0014232147 153.70719 0.00030873482 -2.3923522e-05 41000 153.70716 0.0014232145 153.70716 0.00037779644 -2.2637186e-05 41500 153.70717 0.0014232145 153.70717 0.00046885357 -2.1434741e-05 42000 153.70722 0.001423215 153.70722 0.00059152584 -2.0309568e-05 42500 153.70733 0.001423216 153.70733 0.00076107465 -1.9255668e-05 43000 153.70751 0.0014232177 153.70751 0.0010027741 -1.82676e-05 43500 153.7078 0.0014232203 153.7078 0.0013607156 -1.7340414e-05 44000 153.70823 0.0014232244 153.70823 0.0019168919 -1.6469607e-05 44500 153.70891 0.0014232306 153.70891 0.0028362183 -1.5651071e-05 45000 153.70999 0.0014232407 153.70999 0.0044814624 -1.4881056e-05 45500 153.71183 0.0014232577 153.71183 0.0076783372 -1.4156133e-05 46000 153.71504 0.0014232874 153.71504 0.012021529 -1.347316e-05 46500 153.70337 0.0014231794 153.70337 -0.27386631 -1.2829258e-05 47000 109.96863 0.0010182281 109.96863 -1552.3264 -1.2221783e-05 47500 56.442204 0.000522613 56.442204 -0.62595366 -1.1648303e-05 48000 56.439532 0.00052258826 56.439532 0.015282177 -1.1106581e-05 48500 56.439907 0.00052259173 56.439907 0.01178542 -1.0594552e-05 49000 56.44015 0.00052259399 56.44015 0.0080268131 -1.0110314e-05 49500 56.440316 0.00052259552 56.440316 0.0061338692 -9.6521057e-06 50000 56.440444 0.0005225967 56.440444 0.005195231 -9.2183009e-06 Loop time of 0.344104 on 1 procs for 50000 steps with 3 atoms Performance: 6277171.077 tau/day, 145304.886 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023412 | 0.023412 | 0.023412 | 0.0 | 6.80 Neigh | 0.13182 | 0.13182 | 0.13182 | 0.0 | 38.31 Comm | 0.084006 | 0.084006 | 0.084006 | 0.0 | 24.41 Output | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 0.68 Modify | 0.083383 | 0.083383 | 0.083383 | 0.0 | 24.23 Other | | 0.01914 | | | 5.56 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 210 Dangerous builds = 0 Total wall time: 0:00:00