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 1 MPI processor grid Created 256 atoms create_atoms CPU = 0.000297844 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) = 2.63 | 2.63 | 2.63 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 0.00164276 on 1 procs for 10 steps with 256 atoms Performance: 2629719.113 tau/day, 6087.313 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.045e-05 | 8.045e-05 | 8.045e-05 | 0.0 | 4.90 Output | 1.1399e-05 | 1.1399e-05 | 1.1399e-05 | 0.0 | 0.69 Modify | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 | 0.0 | 2.28 Other | | 1.789e-05 | | | 1.09 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9984 ave 9984 max 9984 min Histogram: 1 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) = 2.63 | 2.63 | 2.63 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 0.00199768 on 1 procs for 10 steps with 256 atoms Performance: 2162504.180 tau/day, 5005.797 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9768e-05 | 7.9768e-05 | 7.9768e-05 | 0.0 | 3.99 Output | 1.1433e-05 | 1.1433e-05 | 1.1433e-05 | 0.0 | 0.57 Modify | 3.6904e-05 | 3.6904e-05 | 3.6904e-05 | 0.0 | 1.85 Other | | 1.773e-05 | | | 0.89 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9952 ave 9952 max 9952 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 2.63 | 2.63 | 2.63 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 0.000304321 on 1 procs for 1 steps with 256 atoms Performance: 1419553.695 tau/day, 3286.004 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00027815 | 0.00027815 | 0.00027815 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.321e-06 | 8.321e-06 | 8.321e-06 | 0.0 | 2.73 Output | 1.0513e-05 | 1.0513e-05 | 1.0513e-05 | 0.0 | 3.45 Modify | 3.968e-06 | 3.968e-06 | 3.968e-06 | 0.0 | 1.30 Other | | 3.365e-06 | | | 1.11 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9705 ave 9705 max 9705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9705 Ave neighs/atom = 37.9102 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) = 2.63 | 2.63 | 2.63 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 0.00196027 on 1 procs for 10 steps with 256 atoms Performance: 2203779.175 tau/day, 5101.341 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.0268e-05 | 8.0268e-05 | 8.0268e-05 | 0.0 | 4.09 Output | 1.0973e-05 | 1.0973e-05 | 1.0973e-05 | 0.0 | 0.56 Modify | 3.6913e-05 | 3.6913e-05 | 3.6913e-05 | 0.0 | 1.88 Other | | 1.756e-05 | | | 0.90 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9688 ave 9688 max 9688 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 2.63 | 2.63 | 2.63 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 0.00433063 on 1 procs for 20 steps with 256 atoms Performance: 1995088.941 tau/day, 4618.261 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0035121 | 0.0035121 | 0.0035121 | 0.0 | 81.10 Neigh | 0.00050258 | 0.00050258 | 0.00050258 | 0.0 | 11.61 Comm | 0.00019444 | 0.00019444 | 0.00019444 | 0.0 | 4.49 Output | 1.2092e-05 | 1.2092e-05 | 1.2092e-05 | 0.0 | 0.28 Modify | 7.2917e-05 | 7.2917e-05 | 7.2917e-05 | 0.0 | 1.68 Other | | 3.647e-05 | | | 0.84 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9700 ave 9700 max 9700 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 2.63 | 2.63 | 2.63 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 0.00196567 on 1 procs for 10 steps with 256 atoms Performance: 2197727.285 tau/day, 5087.332 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8285e-05 | 7.8285e-05 | 7.8285e-05 | 0.0 | 3.98 Output | 1.0862e-05 | 1.0862e-05 | 1.0862e-05 | 0.0 | 0.55 Modify | 3.6719e-05 | 3.6719e-05 | 3.6719e-05 | 0.0 | 1.87 Other | | 1.764e-05 | | | 0.90 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9700 ave 9700 max 9700 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 2.63 | 2.63 | 2.63 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 0.00430528 on 1 procs for 20 steps with 256 atoms Performance: 2006838.581 tau/day, 4645.460 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 81.13 Neigh | 0.00050437 | 0.00050437 | 0.00050437 | 0.0 | 11.72 Comm | 0.0001868 | 0.0001868 | 0.0001868 | 0.0 | 4.34 Output | 1.1699e-05 | 1.1699e-05 | 1.1699e-05 | 0.0 | 0.27 Modify | 7.3308e-05 | 7.3308e-05 | 7.3308e-05 | 0.0 | 1.70 Other | | 3.604e-05 | | | 0.84 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1405 ave 1405 max 1405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9701 ave 9701 max 9701 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 2.63 | 2.63 | 2.63 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 0.00195843 on 1 procs for 10 steps with 256 atoms Performance: 2205851.941 tau/day, 5106.139 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018143 | 0.0018143 | 0.0018143 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8608e-05 | 7.8608e-05 | 7.8608e-05 | 0.0 | 4.01 Output | 1.0786e-05 | 1.0786e-05 | 1.0786e-05 | 0.0 | 0.55 Modify | 3.7106e-05 | 3.7106e-05 | 3.7106e-05 | 0.0 | 1.89 Other | | 1.762e-05 | | | 0.90 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9705 ave 9705 max 9705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9705 Ave neighs/atom = 37.9102 Neighbor list builds = 0 Dangerous builds not checked Total wall time: 0:00:00