LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.4891188 6.4891188 6.4891188 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 273248.110660992 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.440 | 5.440 | 5.440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24836.805 -24836.805 -25119.228 -25119.228 273.15 273.15 273248.11 273248.11 1103.9959 1103.9959 1000 -24523.29 -24523.29 -24815.189 -24815.189 282.31377 282.31377 276958.18 276958.18 -56.766996 -56.766996 Loop time of 269.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.951 hours/ns, 3.706 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.25 | 269.25 | 269.25 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069692 | 0.069692 | 0.069692 | 0.0 | 0.03 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.45169 | 0.45169 | 0.45169 | 0.0 | 0.17 Other | | 0.0546 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24523.29 -24523.29 -24815.189 -24815.189 282.31377 282.31377 276958.18 276958.18 -56.766996 -56.766996 2000 -24555.357 -24555.357 -24838.114 -24838.114 273.47243 273.47243 276615.18 276615.18 74.755942 74.755942 Loop time of 248.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 68.919 hours/ns, 4.031 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.43 | 247.43 | 247.43 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094412 | 0.094412 | 0.094412 | 0.0 | 0.04 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.54815 | 0.54815 | 0.54815 | 0.0 | 0.22 Other | | 0.03436 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6764.00 ave 6764 max 6764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Historam: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476592.0 ave 476592 max 476592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476592 Ave neighs/atom = 59.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24597.202 -24597.202 -24858.523 -24858.523 252.73966 252.73966 276208.1 276208.1 307.66562 307.66562 3000 -24587.059 -24587.059 -24849.486 -24849.486 253.81006 253.81006 276498.81 276498.81 -31.50712 -31.50712 Loop time of 250.403 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.556 hours/ns, 3.994 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.84 | 249.84 | 249.84 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08975 | 0.08975 | 0.08975 | 0.0 | 0.04 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.4424 | 0.4424 | 0.4424 | 0.0 | 0.18 Other | | 0.03314 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6759.00 ave 6759 max 6759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483190.0 ave 483190 max 483190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483190 Ave neighs/atom = 60.398750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24587.059 -24587.059 -24849.486 -24849.486 253.81006 253.81006 276498.81 276498.81 -31.50712 -31.50712 4000 -24586.924 -24586.924 -24854.602 -24854.602 258.88821 258.88821 276304.89 276304.89 193.99487 193.99487 Loop time of 243.683 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.690 hours/ns, 4.104 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.08 | 243.08 | 243.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050019 | 0.050019 | 0.050019 | 0.0 | 0.02 Output | 7.39e-05 | 7.39e-05 | 7.39e-05 | 0.0 | 0.00 Modify | 0.51454 | 0.51454 | 0.51454 | 0.0 | 0.21 Other | | 0.04281 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767.00 ave 6767 max 6767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479922.0 ave 479922 max 479922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479922 Ave neighs/atom = 59.990250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24586.924 -24586.924 -24854.602 -24854.602 258.88821 258.88821 276304.89 276304.89 193.99487 193.99487 5000 -24592.567 -24592.567 -24848.638 -24848.638 247.66254 247.66254 276332.56 276332.56 180.11981 180.11981 Loop time of 245.368 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.158 hours/ns, 4.076 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.7 | 244.7 | 244.7 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069919 | 0.069919 | 0.069919 | 0.0 | 0.03 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.53957 | 0.53957 | 0.53957 | 0.0 | 0.22 Other | | 0.05643 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770.00 ave 6770 max 6770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481646.0 ave 481646 max 481646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481646 Ave neighs/atom = 60.205750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.64909235226, Press = -93.8145492391161 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24592.567 -24592.567 -24848.638 -24848.638 247.66254 247.66254 276332.56 276332.56 180.11981 180.11981 6000 -24592.744 -24592.744 -24853.018 -24853.018 251.72658 251.72658 276504.83 276504.83 -96.812021 -96.812021 Loop time of 250.354 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.543 hours/ns, 3.994 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.61 | 249.61 | 249.61 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086436 | 0.086436 | 0.086436 | 0.0 | 0.03 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.54609 | 0.54609 | 0.54609 | 0.0 | 0.22 Other | | 0.1134 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783.00 ave 6783 max 6783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480582.0 ave 480582 max 480582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480582 Ave neighs/atom = 60.072750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.131591214713, Press = 4.1944851869494 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24592.744 -24592.744 -24853.018 -24853.018 251.72658 251.72658 276504.83 276504.83 -96.812021 -96.812021 7000 -24581.701 -24581.701 -24850.011 -24850.011 259.49927 259.49927 276226.85 276226.85 366.68006 366.68006 Loop time of 234.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.368 ns/day, 65.140 hours/ns, 4.264 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.89 | 233.89 | 233.89 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090684 | 0.090684 | 0.090684 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.48923 | 0.48923 | 0.48923 | 0.0 | 0.21 Other | | 0.03299 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772.00 ave 6772 max 6772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480174.0 ave 480174 max 480174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480174 Ave neighs/atom = 60.021750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.085713914004, Press = -8.21792817769445 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24581.701 -24581.701 -24850.011 -24850.011 259.49927 259.49927 276226.85 276226.85 366.68006 366.68006 8000 -24595.376 -24595.376 -24853.19 -24853.19 249.34798 249.34798 276636.57 276636.57 -312.96899 -312.96899 Loop time of 237.501 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.972 hours/ns, 4.211 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.9 | 236.9 | 236.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069858 | 0.069858 | 0.069858 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.48125 | 0.48125 | 0.48125 | 0.0 | 0.20 Other | | 0.04739 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6777.00 ave 6777 max 6777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481396.0 ave 481396 max 481396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481396 Ave neighs/atom = 60.174500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971916635002, Press = -0.902634272348401 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24595.376 -24595.376 -24853.19 -24853.19 249.34798 249.34798 276636.57 276636.57 -312.96899 -312.96899 9000 -24580.457 -24580.457 -24853.065 -24853.065 263.65664 263.65664 276469.19 276469.19 34.683357 34.683357 Loop time of 233.438 on 1 procs for 1000 steps with 8000 atoms Performance: 0.370 ns/day, 64.844 hours/ns, 4.284 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.96 | 232.96 | 232.96 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069937 | 0.069937 | 0.069937 | 0.0 | 0.03 Output | 5.66e-05 | 5.66e-05 | 5.66e-05 | 0.0 | 0.00 Modify | 0.35896 | 0.35896 | 0.35896 | 0.0 | 0.15 Other | | 0.05271 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6773.00 ave 6773 max 6773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478812.0 ave 478812 max 478812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478812 Ave neighs/atom = 59.851500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.072613935736, Press = -2.61429008981195 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24580.457 -24580.457 -24853.065 -24853.065 263.65664 263.65664 276469.19 276469.19 34.683357 34.683357 10000 -24590.448 -24590.448 -24854.872 -24854.872 255.74102 255.74102 276406.76 276406.76 57.603117 57.603117 Loop time of 228.929 on 1 procs for 1000 steps with 8000 atoms Performance: 0.377 ns/day, 63.591 hours/ns, 4.368 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.29 | 228.29 | 228.29 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070516 | 0.070516 | 0.070516 | 0.0 | 0.03 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.53689 | 0.53689 | 0.53689 | 0.0 | 0.23 Other | | 0.03272 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772.00 ave 6772 max 6772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480408.0 ave 480408 max 480408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480408 Ave neighs/atom = 60.051000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148537838189, Press = -0.765549277145556 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24590.448 -24590.448 -24854.872 -24854.872 255.74102 255.74102 276406.76 276406.76 57.603117 57.603117 11000 -24589.967 -24589.967 -24851.982 -24851.982 253.41185 253.41185 276644.17 276644.17 -315.81336 -315.81336 Loop time of 234.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.368 ns/day, 65.167 hours/ns, 4.263 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.15 | 234.15 | 234.15 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049939 | 0.049939 | 0.049939 | 0.0 | 0.02 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.37183 | 0.37183 | 0.37183 | 0.0 | 0.16 Other | | 0.03291 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6751.00 ave 6751 max 6751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480420.0 ave 480420 max 480420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480420 Ave neighs/atom = 60.052500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.104134134313, Press = -0.531461994047449 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24589.967 -24589.967 -24851.982 -24851.982 253.41185 253.41185 276644.17 276644.17 -315.81336 -315.81336 12000 -24586.838 -24586.838 -24854.073 -24854.073 258.46028 258.46028 276233.33 276233.33 352.53233 352.53233 Loop time of 225.067 on 1 procs for 1000 steps with 8000 atoms Performance: 0.384 ns/day, 62.519 hours/ns, 4.443 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.49 | 224.49 | 224.49 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050219 | 0.050219 | 0.050219 | 0.0 | 0.02 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.45585 | 0.45585 | 0.45585 | 0.0 | 0.20 Other | | 0.07272 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6764.00 ave 6764 max 6764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478802.0 ave 478802 max 478802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478802 Ave neighs/atom = 59.850250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.052546881566, Press = 0.510863024778872 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -24586.838 -24586.838 -24854.073 -24854.073 258.46028 258.46028 276233.33 276233.33 352.53233 352.53233 13000 -24591.389 -24591.389 -24845.588 -24845.588 245.85213 245.85213 276656.24 276656.24 -270.45244 -270.45244 Loop time of 202.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.426 ns/day, 56.319 hours/ns, 4.932 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.19 | 202.19 | 202.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049985 | 0.049985 | 0.049985 | 0.0 | 0.02 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.45248 | 0.45248 | 0.45248 | 0.0 | 0.22 Other | | 0.06168 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6740.00 ave 6740 max 6740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482382.0 ave 482382 max 482382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482382 Ave neighs/atom = 60.297750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.054346555326, Press = -2.33399594130404 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -24591.389 -24591.389 -24845.588 -24845.588 245.85213 245.85213 276656.24 276656.24 -270.45244 -270.45244 14000 -24592.497 -24592.497 -24847.523 -24847.523 246.65179 246.65179 276268.06 276268.06 290.95058 290.95058 Loop time of 253.582 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.439 hours/ns, 3.943 timesteps/s 63.3% CPU use wit 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.21 | 225.21 | 225.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099471 | 0.099471 | 0.099471 | 0.0 | 0.04 Output | 6.57e-05 | 6.57e-05 | 6.57e-05 | 0.0 | 0.00 Modify | 0.35137 | 0.35137 | 0.35137 | 0.0 | 0.16 Other | | 0.05345 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6788.00 ave 6788 max 6788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474832.0 ave 474832 max 474832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474832 Ave neighs/atom = 59.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107136094681, Press = -0.79384629593797 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -24458.192 -24458.192 -24791.792 -24791.792 322.64504 322.64504 277146.06 277146.06 146.34936 146.34936 15000 -24459.703 -24459.703 -24784.271 -24784.271 313.91042 313.91042 277144.59 277144.59 189.22838 189.22838 Loop time of 222.387 on 1 procs for 1000 steps with 8000 atoms Performance: 0.389 ns/day, 61.774 hours/ns, 4.497 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.81 | 221.81 | 221.81 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090343 | 0.090343 | 0.090343 | 0.0 | 0.04 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.42193 | 0.42193 | 0.42193 | 0.0 | 0.19 Other | | 0.06215 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770.00 ave 6770 max 6770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473794.0 ave 473794 max 473794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473794 Ave neighs/atom = 59.224250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.091494273113, Press = -0.535946129204479 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -24459.703 -24459.703 -24784.271 -24784.271 313.91042 313.91042 277144.59 277144.59 189.22838 189.22838 16000 -24465.001 -24465.001 -24792.051 -24792.051 316.31102 316.31102 277350.72 277350.72 -220.19181 -220.19181 Loop time of 212.938 on 1 procs for 1000 steps with 8000 atoms Performance: 0.406 ns/day, 59.149 hours/ns, 4.696 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.42 | 212.42 | 212.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069039 | 0.069039 | 0.069039 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.41842 | 0.41842 | 0.41842 | 0.0 | 0.20 Other | | 0.03366 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6793.00 ave 6793 max 6793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473928.0 ave 473928 max 473928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473928 Ave neighs/atom = 59.241000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093693687491, Press = -0.45484881011898 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -24465.001 -24465.001 -24792.051 -24792.051 316.31102 316.31102 277350.72 277350.72 -220.19181 -220.19181 17000 -24463.124 -24463.124 -24786.619 -24786.619 312.87213 312.87213 277519.02 277519.02 -446.87143 -446.87143 Loop time of 214.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.403 ns/day, 59.547 hours/ns, 4.665 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.78 | 213.78 | 213.78 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098807 | 0.098807 | 0.098807 | 0.0 | 0.05 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.45368 | 0.45368 | 0.45368 | 0.0 | 0.21 Other | | 0.03385 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6758.00 ave 6758 max 6758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471984.0 ave 471984 max 471984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471984 Ave neighs/atom = 58.998000 Neighbor list builds = 0 Dangerous builds = 0 277242.059733137 LAMMPS calculation completed