LAMMPS (18 Feb 2020) Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838) 1 by 1 by 2 MPI processor grid Created 256 atoms create_atoms CPU = 0.000265157 secs Neighbor list info ... update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6218056 -5.0244179 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 Loop time of 0.00115264 on 2 procs for 10 steps with 256 atoms Performance: 3747912.946 tau/day, 8675.724 timesteps/s 94.5% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00074885 | 0.00075021 | 0.00075156 | 0.0 | 65.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031829 | 0.00031943 | 0.00032056 | 0.0 | 27.71 Output | 9.306e-06 | 2.6673e-05 | 4.4041e-05 | 0.0 | 2.31 Modify | 2.0684e-05 | 2.0891e-05 | 2.1098e-05 | 0.0 | 1.81 Other | | 3.544e-05 | | | 3.07 Nlocal: 128 ave 128 max 128 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 1109 ave 1109 max 1109 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 4992 ave 4992 max 4992 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9984 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds not checked Setting up Verlet run ... Unit style : lj Current step : 10 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 20 0.6239063 -5.557644 0 -4.6254403 0.97451173 Loop time of 0.00120443 on 2 procs for 10 steps with 256 atoms Performance: 3586761.860 tau/day, 8302.689 timesteps/s 95.5% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00087798 | 0.00091359 | 0.0009492 | 0.0 | 75.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016739 | 0.00020368 | 0.00023997 | 0.0 | 16.91 Output | 1.0124e-05 | 3.0513e-05 | 5.0901e-05 | 0.0 | 2.53 Modify | 1.89e-05 | 1.9812e-05 | 2.0725e-05 | 0.0 | 1.64 Other | | 3.683e-05 | | | 3.06 Nlocal: 128 ave 134 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1109 ave 1115 max 1103 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4976 ave 5205 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9952 Ave neighs/atom = 38.875 Neighbor list builds = 0 Dangerous builds not checked Setting up Verlet run ... Unit style : lj Current step : 20 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 20 0.6239063 -5.5404291 0 -4.6082254 1.0394285 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 Loop time of 0.000206062 on 2 procs for 1 steps with 256 atoms Performance: 2096456.406 tau/day, 4852.908 timesteps/s 94.1% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00012947 | 0.00013524 | 0.00014101 | 0.0 | 65.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.858e-05 | 2.4113e-05 | 2.9647e-05 | 0.0 | 11.70 Output | 8.699e-06 | 2.4204e-05 | 3.9708e-05 | 0.0 | 11.75 Modify | 2.34e-06 | 2.3705e-06 | 2.401e-06 | 0.0 | 1.15 Other | | 2.013e-05 | | | 9.77 Nlocal: 128 ave 135 max 121 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1109 ave 1116 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4852.5 ave 5106 max 4599 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9705 Ave neighs/atom = 37.9102 Force on 1 atom via extract_atom: -18.109 Force on 1 atom via extract_variable: -18.109 Neighbor list builds = 0 Dangerous builds not checked Force on 1 atom via extract_atom: 26.9581 Force on 1 atom via extract_variable: 26.9581 Setting up Verlet run ... Unit style : lj Current step : 21 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 31 0.7494946 -5.7306417 0 -4.6107913 0.41043597 Loop time of 0.00119048 on 2 procs for 10 steps with 256 atoms Performance: 3628802.105 tau/day, 8400.005 timesteps/s 98.0% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00085276 | 0.00089699 | 0.00094123 | 0.0 | 75.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016896 | 0.00021444 | 0.00025992 | 0.0 | 18.01 Output | 9.413e-06 | 2.5939e-05 | 4.2465e-05 | 0.0 | 2.18 Modify | 1.8977e-05 | 2.0009e-05 | 2.1042e-05 | 0.0 | 1.68 Other | | 3.31e-05 | | | 2.78 Nlocal: 128 ave 135 max 121 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1109 ave 1116 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4844 ave 5096 max 4592 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9688 Ave neighs/atom = 37.8438 Neighbor list builds = 0 Dangerous builds not checked Setting up Verlet run ... Unit style : lj Current step : 31 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 31 0.7494946 -5.7306417 0 -4.6107913 0.41043597 51 0.71349216 -5.6772387 0 -4.6111811 0.52117681 Loop time of 0.00252603 on 2 procs for 20 steps with 256 atoms Performance: 3420382.192 tau/day, 7917.551 timesteps/s 99.2% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016245 | 0.0017014 | 0.0017784 | 0.2 | 67.36 Neigh | 0.00025359 | 0.0002563 | 0.00025901 | 0.0 | 10.15 Comm | 0.00036863 | 0.00045124 | 0.00053385 | 0.0 | 17.86 Output | 9.839e-06 | 2.8031e-05 | 4.6223e-05 | 0.0 | 1.11 Modify | 3.7027e-05 | 3.9545e-05 | 4.2063e-05 | 0.0 | 1.57 Other | | 4.948e-05 | | | 1.96 Nlocal: 128 ave 132 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1100 ave 1101 max 1099 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4850 ave 4953 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9700 Ave neighs/atom = 37.8906 Neighbor list builds = 1 Dangerous builds not checked Setting up Verlet run ... Unit style : lj Current step : 51 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 51 0.71349216 -5.6772387 0 -4.6111811 0.52117681 61 0.78045421 -5.7781094 0 -4.6120011 0.093808941 Loop time of 0.00115444 on 2 procs for 10 steps with 256 atoms Performance: 3742065.976 tau/day, 8662.190 timesteps/s 96.5% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00087346 | 0.00089311 | 0.00091275 | 0.0 | 77.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016192 | 0.0001823 | 0.00020269 | 0.0 | 15.79 Output | 9.49e-06 | 2.6234e-05 | 4.2978e-05 | 0.0 | 2.27 Modify | 1.9095e-05 | 1.9843e-05 | 2.0591e-05 | 0.0 | 1.72 Other | | 3.296e-05 | | | 2.85 Nlocal: 128 ave 132 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1100 ave 1101 max 1099 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4850 ave 4953 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9700 Ave neighs/atom = 37.8906 Neighbor list builds = 0 Dangerous builds not checked Setting up Verlet run ... Unit style : lj Current step : 61 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 61 0.78045421 -5.7781094 0 -4.6120011 0.093808941 81 0.77743907 -5.7735004 0 -4.6118971 0.090822641 Loop time of 0.00244325 on 2 procs for 20 steps with 256 atoms Performance: 3536279.919 tau/day, 8185.833 timesteps/s 99.0% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016916 | 0.0017038 | 0.001716 | 0.0 | 69.73 Neigh | 0.00025229 | 0.00025512 | 0.00025795 | 0.0 | 10.44 Comm | 0.00035772 | 0.00036918 | 0.00038064 | 0.0 | 15.11 Output | 1.0858e-05 | 2.7875e-05 | 4.4891e-05 | 0.0 | 1.14 Modify | 3.817e-05 | 3.9325e-05 | 4.048e-05 | 0.0 | 1.61 Other | | 4.796e-05 | | | 1.96 Nlocal: 128 ave 128 max 128 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 1088.5 ave 1092 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4850.5 ave 4851 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9701 Ave neighs/atom = 37.8945 Neighbor list builds = 1 Dangerous builds not checked Deleted 256 atoms, new total = 0 Setting up Verlet run ... Unit style : lj Current step : 81 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes Step Temp E_pair E_mol TotEng Press 81 0.6239063 -5.5404291 0 -4.6082254 1.0394285 91 0.75393007 -5.7375259 0 -4.6110484 0.39357367 Loop time of 0.00118092 on 2 procs for 10 steps with 256 atoms Performance: 3658158.625 tau/day, 8467.960 timesteps/s 98.6% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0008476 | 0.00089265 | 0.00093771 | 0.0 | 75.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016335 | 0.00020946 | 0.00025557 | 0.0 | 17.74 Output | 8.87e-06 | 2.5733e-05 | 4.2595e-05 | 0.0 | 2.18 Modify | 1.8755e-05 | 1.9814e-05 | 2.0872e-05 | 0.0 | 1.68 Other | | 3.326e-05 | | | 2.82 Nlocal: 128 ave 135 max 121 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1109 ave 1116 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4852.5 ave 5106 max 4599 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9705 Ave neighs/atom = 37.9102 Neighbor list builds = 0 Dangerous builds not checked Total wall time: 0:00:00