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 = 5.4293917 5.4293917 5.4293917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293917 54.293917 54.293917) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160049.209725925 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36650.321 -36650.321 -36994.782 -36994.782 333.15 333.15 160049.21 160049.21 2298.809 2298.809 1000 -36272.851 -36272.851 -36627.618 -36627.618 343.11719 343.11719 161247.3 161247.3 -461.33195 -461.33195 Loop time of 38.953 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.820 hours/ns, 25.672 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.459 | 38.459 | 38.459 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073432 | 0.073432 | 0.073432 | 0.0 | 0.19 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.36932 | 0.36932 | 0.36932 | 0.0 | 0.95 Other | | 0.05073 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36272.851 -36272.851 -36627.618 -36627.618 343.11719 343.11719 161247.3 161247.3 -461.33195 -461.33195 2000 -36308.578 -36308.578 -36651.46 -36651.46 331.6234 331.6234 161167.43 161167.43 -279.14585 -279.14585 Loop time of 37.5554 on 1 procs for 1000 steps with 8000 atoms Performance: 2.301 ns/day, 10.432 hours/ns, 26.627 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.134 | 37.134 | 37.134 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05807 | 0.05807 | 0.05807 | 0.0 | 0.15 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.33251 | 0.33251 | 0.33251 | 0.0 | 0.89 Other | | 0.03058 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 mx 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36350.122 -36350.122 -36670.572 -36670.572 309.92691 309.92691 161057.56 161057.56 18.960622 18.960622 3000 -36333.834 -36333.834 -36645.9 -36645.9 301.8188 301.8188 161117.85 161117.85 -410.45318 -410.45318 Loop time of 36.1299 on 1 procs for 1000 steps with 8000 atoms Performance: 2.391 ns/day, 10.036 hours/ns, 27.678 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.703 | 35.703 | 35.703 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03742 | 0.03742 | 0.03742 | 0.0 | 0.10 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.33893 | 0.33893 | 0.33893 | 0.0 | 0.94 Other | | 0.05028 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36333.834 -36333.834 -36645.9 -36645.9 301.8188 301.8188 161117.85 161117.85 -410.45318 -410.45318 4000 -36342.124 -36342.124 -36657.72 -36657.72 305.23323 305.23323 161110.45 161110.45 -229.97191 -229.97191 Loop time of 36.079 on 1 procs for 1000 steps with 8000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.717 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.591 | 35.591 | 35.591 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037335 | 0.037335 | 0.037335 | 0.0 | 0.10 Output | 6.58e-05 | 6.58e-05 | 6.58e-05 | 0.0 | 0.00 Modify | 0.42002 | 0.42002 | 0.42002 | 0.0 | 1.16 Other | | 0.03051 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36342.124 -36342.124 -36657.72 -36603.907 268.97825 268.97825 160916.46 160916.46 125.91119 125.91119 5000 -36424.941 -36424.941 -36715.5 -36715.5 281.01753 281.01753 160974.21 160974.21 -328.13513 -328.13513 Loop time of 36.5758 on 1 procs for 1000 steps with 8000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.126 | 36.126 | 36.126 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057367 | 0.057367 | 0.057367 | 0.0 | 0.16 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.34155 | 0.34155 | 0.34155 | 0.0 | 0.93 Other | | 0.05049 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.437625265679, Press = 202.902510056243 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36424.941 -36424.941 -36715.5 -36715.5 281.01753 281.01753 160974.21 160974.21 -328.13513 -328.13513 6000 -36421.224 -36421.224 -36705.05 -36705.05 274.50599 274.50599 161022.69 161022.69 -457.44008 -457.44008 Loop time of 36.2235 on 1 procs for 1000 steps with 8000 atoms Performance: 2.385 ns/day, 10.062 hours/ns, 27.606 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.829 | 35.829 | 35.829 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03717 | 0.03717 | 0.03717 | 0.0 | 0.10 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.32628 | 0.32628 | 0.32628 | 0.0 | 0.90 Other | | 0.03054 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821379890635, Press = -7.06519271686998 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36421.224 -36421.224 -36705.05 -36705.05 274.50599 274.50599 161022.69 161022.69 -457.44008 -457.44008 7000 -36427.857 -36427.857 -36714.158 -36714.158 276.89958 276.89958 160802.47 160802.47 754.88195 754.88195 Loop time of 35.0433 on 1 procs for 1000 steps with 8000 atoms Performance: 2.466 ns/day, 9.734 hours/ns, 28.536 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.583 | 34.583 | 34.583 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037296 | 0.037296 | 0.037296 | 0.0 | 0.11 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.39175 | 0.39175 | 0.39175 | 0.0 | 1.12 Other | | 0.03132 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.135753765246, Press = 1.08901665024242 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36427.857 -36427.857 -36714.158 -36714.158 276.89958 276.89958 160802.47 160802.47 754.88195 754.88195 8000 -36419.511 -36419.511 -36711 -36711 281.91734 281.91734 160902.8 160902.8 210.80815 210.80815 Loop time of 35.0265 on 1 procs for 1000 steps with 8000 atoms Performance: 2.467 ns/day, 9.730 hours/ns, 28.550 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.595 | 34.595 | 34.595 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.34382 | 0.34382 | 0.34382 | 0.0 | 0.98 Other | | 0.05009 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137784324235, Press = 7.12884039689941 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36419.511 -36419.511 -36711 -36711 281.91734 281.91734 160902.8 160902.8 210.80815 210.80815 9000 -36427.897 -36427.897 -36706.942 -36706.942 269.8817 269.8817 160948.41 160948.41 -76.218023 -76.218023 Loop time of 36.181 on 1 procs for 1000 steps with 8000 atoms Performance: 2.388 ns/day, 10.050 hours/ns, 27.639 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.77 | 35.77 | 35.77 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037297 | 0.037297 | 0.037297 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.34355 | 0.34355 | 0.34355 | 0.0 | 0.95 Other | | 0.03003 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072366543091, Press = 3.80276327872657 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36302.363 -36302.363 -36644.126 -36644.126 330.54048 330.54048 161108.69 161108.69 95.494906 95.494906 10000 -36293.27 -36293.27 -36641.624 -36641.624 336.91542 336.91542 161113.22 161113.22 222.00483 222.00483 Loop time of 37.962 on 1 procs for 1000 steps with 8000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.342 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.507 | 37.507 | 37.507 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037886 | 0.037886 | 0.037886 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.38633 | 0.38633 | 0.38633 | 0.0 | 1.02 Other | | 0.03054 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114316684876, Press = 1.03224365431623 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36293.27 -36293.27 -36641.624 -36641.624 336.91542 336.91542 161113.22 161113.22 222.00483 222.00483 11000 -36293.409 -36293.409 -36639.039 -36639.039 334.28084 334.28084 161176.87 161176.87 -263.67566 -263.67566 Loop time of 37.5181 on 1 procs for 1000 steps with 8000 atoms Performance: 2.303 ns/day, 10.422 hours/ns, 26.654 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.08 | 37.08 | 37.08 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038034 | 0.038034 | 0.038034 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.36947 | 0.36947 | 0.36947 | 0.0 | 0.98 Other | | 0.03047 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.188238192266, Press = 1.39797236494845 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) =max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36420.8 -36420.8 -36710.127 -36710.127 279.82654 279.82654 160876.88 160876.88 338.80806 338.80806 12000 -36425.394 -36425.394 -36703.387 -36703.387 268.86469 268.86469 160913.55 160913.55 82.381058 82.381058 Loop time of 32.9403 on 1 procs for 1000 steps with 8000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.358 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.526 | 32.526 | 32.526 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036694 | 0.036694 | 0.036694 | 0.0 | 0.11 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.34596 | 0.34596 | 0.34596 | 0.0 | 1.05 Other | | 0.03124 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382661070497, Press = 4.56475875268046 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36425.394 -36425.394 -36703.387 -36703.387 268.86469 268.86469 160913.55 160913.55 82.381058 82.381058 13000 -36420.926 -36420.926 -36704.034 -36704.034 273.81098 273.81098 161178.99 161178.99 -1549.2245 -1549.2245 Loop time of 33.4494 on 1 procs for 1000 steps with 8000 atoms Performance: 2.583 ns/day, 9.292 hours/ns, 29.896 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.024 | 33.024 | 33.024 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.12 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.33551 | 0.33551 | 0.33551 | 0.0 | 1.00 Other | | 0.05034 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397606280733, Press = 1.0452224327797 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36420.926 -36420.926 -36704.034 -36704.034 273.81098 273.81098 161178.99 161178.99 -1549.2245 -1549.2245 14000 -36429.919 -36429.919 -36706.635 -36706.635 267.62974 267.62974 160903.7 160903.7 109.2391 109.2391 Loop time of 29.5871 on 1 procs for 1000 steps with 8000 atoms Performance: 2.920 ns/day, 8.219 hours/ns, 33.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.216 | 29.216 | 29.216 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03675 | 0.03675 | 0.03675 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.30401 | 0.30401 | 0.30401 | 0.0 | 1.03 Other | | 0.03012 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.255157372387, Press = -1.00400932162767 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36429.919 -36429.919 -36706.635 -36706.635 267.62974 267.62974 160903.7 160903.7 109.2391 109.2391 15000 -36420.368 -36420.368 -36703.402 -36703.402 273.73959 273.73959 160839.77 160839.77 599.75993 599.75993 Loop time of 30.3929 on 1 procs for 1000 steps with 8000 atoms Performance: 2.843 ns/day, 8.442 hours/ns, 32.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.017 | 30.017 | 30.017 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 0.12 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30715 | 0.30715 | 0.30715 | 0.0 | 1.01 Other | | 0.03078 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240726151184, Press = 1.39036020612881 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36420.368 -36420.368 -36703.402 -36703.402 273.73959 273.73959 160839.77 160839.77 599.75993 599.75993 16000 -36424.512 -36424.512 -36709.81 -36709.81 275.92996 275.92996 160933.89 160933.89 -16.734007 -16.734007 Loop time of 29.3148 on 1 procs for 1000 steps with 8000 atoms Performance: 2.947 ns/day, 8.143 hours/ns, 34.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.945 | 28.945 | 28.945 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03706 | 0.03706 | 0.03706 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.30251 | 0.30251 | 0.30251 | 0.0 | 1.03 Other | | 0.0299 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308373941061, Press = 2.23346483317714 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36424.512 -36424.512 -36709.81 -36709.81 275.92996 275.92996 160933.89 160933.89 -16.734007 -16.734007 17000 -36420.518 -36420.518 -36713.194 -36713.194 283.0654 283.0654 160995.38 160995.38 -295.67267 -295.67267 Loop time of 30.0465 on 1 procs for 1000 steps with 8000 atoms Performance: 2.876 ns/day, 8.346 hours/ns, 33.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.674 | 29.674 | 29.674 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036866 | 0.036866 | 0.036866 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.30514 | 0.30514 | 0.30514 | 0.0 | 1.02 Other | | 0.03039 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322758892444, Press = 0.663456061203975 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36420.518 -36420.518 -36713.194 -36713.194 283.0654 283.0654 160995.38 160995.38 -295.67267 -295.67267 18000 -36428.897 -36428.897 -36713.471 -36713.471 275.22948 275.22948 160888.76 160888.76 194.9164 194.9164 Loop time of 29.8547 on 1 procs for 1000 steps with 8000 atoms Performance: 2.894 ns/day, 8.293 hours/ns, 33.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.482 | 29.482 | 29.482 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036617 | 0.036617 | 0.036617 | 0.0 | 0.12 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.30543 | 0.30543 | 0.30543 | 0.0 | 1.02 Other | | 0.03048 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 fl33.252604375982, Press = 1.97996478332017 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36296.817 -36296.817 -36642.596 -36642.596 334.42462 334.42462 161004.06 161004.06 802.89501 802.89501 19000 -36293.141 -36293.141 -36637.342 -36637.342 332.89898 332.89898 161123.47 161123.47 152.8132 152.8132 Loop time of 29.9934 on 1 procs for 1000 steps with 8000 atoms Performance: 2.881 ns/day, 8.331 hours/ns, 33.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.617 | 29.617 | 29.617 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037905 | 0.037905 | 0.037905 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 1.03 Other | | 0.03039 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.259624373971, Press = -0.472158388096583 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36293.141 -36293.141 -36637.342 -36637.342 332.89898 332.89898 161123.47 161123.47 152.8132 152.8132 20000 -36298.992 -36298.992 -36646.283 -36646.283 335.88761 335.88761 161165.16 161165.16 -243.28242 -243.28242 Loop time of 28.9946 on 1 procs for 1000 steps with 8000 atoms Performance: 2.980 ns/day, 8.054 hours/ns, 34.489 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.623 | 28.623 | 28.623 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.3025 | 0.3025 | 0.3025 | 0.0 | 1.04 Other | | 0.03021 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.184657938625, Press = 0.954387934019682 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36298.992 -36298.992 -36646.283 -36646.283 335.88761 335.88761 161165.16 161165.16 -243.28242 -243.28242 21000 -36302.768 -36302.768 -36646.835 -36646.835 332.76871 332.76871 161062.11 161062.11 360.33727 360.33727 Loop time of 26.6587 on 1 procs for 1000 steps with 8000 atoms Performance: 3.241 ns/day, 7.405 hours/ns, 37.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.303 | 26.303 | 26.303 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.13 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.2911 | 0.2911 | 0.2911 | 0.0 | 1.09 Other | | 0.02849 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187227090447, Press = 0.614631909241809 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36302.768 -36302.768 -36646.835 -36646.835 332.76871 332.76871 161062.11 161062.11 360.33727 360.33727 22000 -36296.51 -36296.51 -36641.147 -36641.147 333.32006 333.32006 161244.46 161244.46 -618.59025 -618.59025 Loop time of 26.2928 on 1 procs for 1000 steps with 8000 atoms Performance: 3.286 ns/day, 7.304 hours/ns, 38.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.94 | 25.94 | 25.94 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 0.13 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.29018 | 0.29018 | 0.29018 | 0.0 | 1.10 Other | | 0.02806 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097175602957, Press = -1.61200437684253 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36296.51 -36296.51 -36641.147 -36641.147 333.32006 333.32006 161244.46 161244.46 -618.59025 -618.59025 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 Loop time of 25.6406 on 1 procs for 1000 steps with 8000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.294 | 25.294 | 25.294 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.28475 | 0.28475 | 0.28475 | 0.0 | 1.11 Other | | 0.0276 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073340569894, Press = 2.00311889116724 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.13352 678.13352 Loop time of 25.703 on 1 procs for 1000 steps with 8000 atoms Performance: 3.361 ns/day, 7.140 hours/ns, 38.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.354 | 25.354 | 25.354 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28689 | 0.28689 | 0.28689 | 0.0 | 1.12 Other | | 0.02774 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.09128502313, Press = 0.643653456613395 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.13352 678.13352 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.1638 -181.1638 Loop time of 26.0191 on 1 procs for 1000 steps with 8000 atoms Performance: 3.321 ns/day, 7.228 hours/ns, 38.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.67 | 25.67 | 25.67 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034677 | 0.034677 | 0.034677 | 0.0 | 0.13 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.28655 | 0.28655 | 0.28655 | 0.0 | 1.10 Other | | 0.02788 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164261639129, Press = -0.371508046995303 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.1638 -181.1638 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73294 338.73294 161228.87 161228.87 -610.33864 -610.33864 Loop time of 25.2793 on 1 procs for 1000 steps with 8000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.935 | 24.935 | 24.935 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 0.14 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28278 | 0.28278 | 0.28278 | 0.0 | 1.12 Other | | 0.02745 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152183457367, Press = 1.08598008360468 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73294 338.73294 161228.87 161228.87 -610.33864 -610.33864 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48116 331.48116 161007.34 161007.34 716.85031 716.85031 Loop time of 24.4049 on 1 procs for 1000 steps with 8000 atoms Performance: 3.540 ns/day, 6.779 hours/ns, 40.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.067 | 24.067 | 24.067 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 0.14 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27776 | 0.27776 | 0.27776 | 0.0 | 1.14 Other | | 0.02677 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082035146888, Press = 0.681619745326455 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48116 331.48116 161007.34 161007.34 716.85031 716.85031 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12974 338.12974 161164.85 161164.85 -93.915864 -93.915864 Loop time of 24.9875 on 1 procs for 1000 steps with 8000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.646 | 24.646 | 24.646 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033729 | 0.033729 | 0.033729 | 0.0 | 0.13 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28043 | 0.28043 | 0.28043 | 0.0 | 1.12 Other | | 0.02708 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08697769731, Press = -0.555170568551914 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12974 338.12974 161164.85 161164.85 -93.915864 -93.915864 29000 -36291.816 -36291.816 -36642.204 -36642.204 338.88199 338.88199 161226.57 161226.57 -544.53089 -544.53089 Loop time of 24.1037 on 1 procs for 1000 steps with 8000 atoms Performance: 3.585 ns/day, 6.695 hours/ns, 41.487 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.767 | 23.767 | 23.767 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033293 | 0.033293 | 0.033293 | 0.0 | 0.14 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.27652 | 0.27652 | 0.27652 | 0.0 | 1.15 Other | | 0.02651 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107472288501, Press = 0.81211475062579 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36291.816 -36291.816 -36642.204 -36642.204 338.88199 338.88199 161226.57 161226.57 -544.53089 -544.53089 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99084 329.99084 161006.63 161006.63 703.20909 703.20909 Loop time of 25.1471 on 1 procs for 1000 steps with 8000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.804 | 24.804 | 24.804 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 0.14 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28153 | 0.28153 | 0.28153 | 0.0 | 1.12 Other | | 0.02717 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083691101991, Press = 0.731366824607375 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99084 329.99084 161006.63 161006.63 703.20909 703.20909 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47496 335.47496 161144.81 161144.81 -38.392012 -38.392012 Loop time of 25.1216 on 1 procs for 1000 steps with 8000 atoms Performance: 3.439 ns/day, 6.978 hours/ns, 39.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.779 | 24.779 | 24.779 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034037 | 0.034037 | 0.034037 | 0.0 | 0.14 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28183 | 0.28183 | 0.28183 | 0.0 | 1.12 Other | | 0.02709 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08617499792, Press = -0.42402209569754 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47496 335.47496 161144.81 161144.81 -38.392012 -38.392012 32000 -36300.034 -36300.034 -36647.726 -36647.726 336.27477 336.27477 161209.64 161209.64 -442.39256 -442.39256 Loop time of 24.5652 on 1 procs for 1000 steps with 8000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.226 | 24.226 | 24.226 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 0.14 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.27877 | 0.27877 | 0.27877 | 0.0 | 1.13 Other | | 0.02677 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016359475149, Press = 0.523685627312225 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36300.034 -36300.034 -36647.726 -36647.726 336.27477 336.27477 161209.64 161209.64 -442.39256 -442.39256 33000 -36294.556 -36294.556 -36639.28 -36639.28 333.40423 333.40423 161030.2 161030.2 653.37173 653.37173 Loop time of 25.4631 on 1 procs for 1000 steps with 8000 atoms Performance: 3.393 ns/day, 7.073 hours/ns, 39.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.116 | 25.116 | 25.116 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 0.13 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.28509 | 0.28509 | 0.28509 | 0.0 | 1.12 Other | | 0.02754 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033242340915, Press = 0.678822993272122 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36294.556 -36294.556 -36639.28 -36639.28 333.40423 333.40423 161030.2 161030.2 653.37173 653.37173 34000 -36291.126 -36291.126 -36637.492 -36637.492 334.99295 334.99295 161169.49 161169.49 -192.836 -192.836 Loop time of 25.2733 on 1 procs for 1000 steps with 8000 atoms Performance: 3.419 ns/day, 7.020 hours/ns, 39.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.929 | 24.929 | 24.929 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034136 | 0.034136 | 0.034136 | 0.0 | 0.14 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.28319 | 0.28319 | 0.28319 | 0.0 | 1.12 Other | | 0.02741 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056279311009, Press = -0.678135723716953 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36291.126 -36291.126 -36637.492 -36637.492 334.99295 334.99295 161169.49 161169.49 -192.836 -192.836 35000 -36300.176 -36300.176 -36639.497 -36639.497 328.17852 328.17852 161284.99 161284.99 -911.29186 -911.29186 Loop time of 25.1761 on 1 procs for 1000 steps with 8000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.833 | 24.833 | 24.833 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034 | 0.034 | 0.034 | 0.0 | 0.14 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.28167 | 0.28167 | 0.28167 | 0.0 | 1.12 Other | | 0.02719 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097507916001, Press = 0.735942336535905 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36300.176 -36300.176 -36639.497 -36639.497 328.17852 328.17852 161284.99 161284.99 -911.29186 -911.29186 36000 -36296.53 -36296.53 -36639.585 -36639.585 331.78979 331.78979 161047.12 161047.12 521.16843 521.16843 Loop time of 25.185 on 1 procs for 1000 steps with 8000 atoms Performance: 3.431 ns/day, 6.996 hours/ns, 39.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.841 | 24.841 | 24.841 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034035 | 0.034035 | 0.034035 | 0.0 | 0.14 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.28255 | 0.28255 | 0.28255 | 0.0 | 1.12 Other | | 0.02715 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083992531314, Press = 0.605216401781208 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36296.53 -36296.53 -36639.585 -36639.585 331.78979 331.78979 161047.12 161047.12 521.16843 521.16843 37000 -36298.685 -36298.685 -36643.869 -36643.869 333.84972 333.84972 161093.87 161093.87 236.35621 236.35621 Loop time of 25.1528 on 1 procs for 1000 steps with 8000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.81 | 24.81 | 24.81 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28147 | 0.28147 | 0.28147 | 0.0 | 1.12 Other | | 0.02707 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 161134.542286025 LAMMPS calculation completed