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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 60115.2017852415 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.129 -22918.129 -23080 -23080 313.15 313.15 60115.202 60115.202 2876.0788 2876.0788 1000 -22748.002 -22748.002 -22919.059 -22919.059 330.92187 330.92187 60739.134 60739.134 -2735.3129 -2735.3129 Loop time of 49.7634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.823 hours/ns, 20.095 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.505 | 49.505 | 49.505 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037225 | 0.037225 | 0.037225 | 0.0 | 0.07 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.20079 | 0.20079 | 0.20079 | 0.0 | 0.40 Other | | 0.01984 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22748.002 -22748.002 -22919.059 -22919.059 330.92187 330.92187 60739.134 60739.134 -2735.3129 -2735.3129 2000 -22756.51 -22756.51 -22923.269 -22923.269 322.60775 322.60775 60686.67 60686.67 -1067.3135 -1067.3135 Loop time of 52.1989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.500 hours/ns, 19.157 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.865 | 51.865 | 51.865 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057311 | 0.057311 | 0.057311 | 0.0 | 0.11 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.25846 | 0.25846 | 0.25846 | 0.0 | 0.50 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310400.0 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.600000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22756.51 -22756.51 -22923.269 -22923.269 322.60775 322.60775 60686.67 60686.67 -1067.3135 -1067.3135 3000 -22758.464 -22758.464 -22923.823 -22923.823 319.89695 319.89695 60691.549 60691.549 -1433.6642 -1433.6642 Loop time of 50.4607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.017 hours/ns, 19.817 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.212 | 50.212 | 50.212 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037213 | 0.037213 | 0.037213 | 0.0 | 0.07 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.19304 | 0.19304 | 0.19304 | 0.0 | 0.38 Other | | 0.01823 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310634.0 ave 310634 max 310634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310634 Ave neighs/atom = 77.658500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22758.464 -22758.464 -22923.823 -22923.823 319.89695 319.89695 60691.549 60691.549 -1433.6642 -1433.6642 4000 -22753.324 -22753.324 -22920.512 -22920.512 323.43652 323.43652 60628.318 60628.318 2311.0215 2311.0215 Loop time of 49.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.750 hours/ns, 20.202 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.267 | 49.267 | 49.267 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037417 | 0.037417 | 0.037417 | 0.0 | 0.08 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.17836 | 0.17836 | 0.17836 | 0.0 | 0.36 Other | | 0.0185 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310366.0 ave 310366 max 310366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310366 Ave neighs/atom = 77.591500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22753.324 -22753.324 -22920.512 -22920.512 323.43652 323.43652 60628.318 60628.318 2311.0215 2311.0215 5000 -22758.552 -22758.552 -22917.089 -22917.089 306.70073 306.70073 60714.536 60714.536 -1675.9867 -1675.9867 Loop time of 47.1786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.105 hours/ns, 21.196 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.944 | 46.944 | 46.944 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037713 | 0.037713 | 0.037713 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.17847 | 0.17847 | 0.17847 | 0.0 | 0.38 Other | | 0.01847 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310748.0 ave 310748 max 310748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310748 Ave neighs/atom = 77.687000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 316.113307835304, Press = 504.948465206179 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22758.552 -22758.552 -22917.089 -22917.089 306.70073 306.70073 60714.536 60714.536 -1675.9867 -1675.9867 6000 -22757.807 -22757.807 -22921.574 -22921.574 316.81813 316.81813 60618.93 60618.93 2344.1853 2344.1853 Loop time of 47.9174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.869 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.641 | 47.641 | 47.641 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.22148 | 0.22148 | 0.22148 | 0.0 | 0.46 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310236.0 ave 310236 max 310236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310236 Ave neighs/atom = 77.559000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.585576244922, Press = 42.2740904682218 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22757.807 -22757.807 -22921.574 -22921.574 316.81813 316.81813 60618.93 60618.93 2344.1853 2344.1853 7000 -22754.957 -22754.957 -22917.17 -22917.17 313.8125 313.8125 60693.822 60693.822 -615.57535 -615.57535 Loop time of 47.2963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.138 hours/ns, 21.143 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------- Pair | 45.437 | 45.437 | 45.437 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037119 | 0.037119 | 0.037119 | 0.0 | 0.08 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.18046 | 0.18046 | 0.18046 | 0.0 | 0.40 Other | | 0.01831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310282.0 ave 310282 max 310282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310282 Ave neighs/atom = 77.570500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972778049673, Press = 0.691531262381583 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13221 -450.13221 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59348 331.59348 60701.369 60701.369 246.58118 246.58118 Loop time of 50.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.937 hours/ns, 19.930 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 | 49.957 | 49.957 | 49.957 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037329 | 0.037329 | 0.037329 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.32 Other | | 0.01834 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 309858.0 ave 309858 max 309858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309858 Ave neighs/atom = 77.464500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230956679971, Press = -15.1089937194659 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59348 331.59348 60701.369 60701.369 246.58118 246.58118 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.62351 340.62351 60665.572 60665.572 2131.3434 2131.3434 Loop time of 50.1144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.921 hours/ns, 19.954 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.853 | 49.853 | 49.853 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037612 | 0.037612 | 0.037612 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20536 | 0.20536 | 0.20536 | 0.0 | 0.41 Other | | 0.0184 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310318.0 ave 310318 max 310318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310318 Ave neighs/atom = 77.579500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421333993142, Press = 5.19293052896554 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.62351 340.62351 60665.572 60665.572 2131.3434 2131.3434 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87124 330.87124 60748.362 60748.362 -1982.6405 -1982.6405 Loop time of 48.8605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.572 hours/ns, 20.466 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.604 | 48.604 | 48.604 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036986 | 0.036986 | 0.036986 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2013 | 0.2013 | 0.2013 | 0.0 | 0.41 Other | | 0.01824 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310142.0 ave 310142 max 310142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310142 Ave neighs/atom = 77.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762933772903, Press = -4.4565943115893 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87124 330.87124 60748.362 60748.362 -1982.6405 -1982.6405 11000 -22732.41 -22732.41 -22906.032 -22906.032 335.88435 335.88435 60700.94 60700.94 836.76039 836.76039 Loop time of 50.785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.552 | 50.552 | 50.552 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037209 | 0.037209 | 0.037209 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.17714 | 0.17714 | 0.17714 | 0.0 | 0.35 Other | | 0.01847 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310086.0 ave 310086 max 310086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310086 Ave neighs/atom = 77.521500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640722855996, Press = -11.2858507819581 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.41 -22732.41 -22906.032 -22906.032 335.88435 335.88435 60700.94 60700.94 836.76039 836.76039 12000 -22738.942 -22738.942 -22911.471 -22911.471 333.76872 333.76872 60711.354 60711.354 -379.67911 -379.67911 Loop time of 47.7704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.270 hours/ns, 20.933 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.509 | 47.509 | 47.509 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037379 | 0.037379 | 0.037379 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20512 | 0.20512 | 0.20512 | 0.0 | 0.43 Other | | 0.01867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 309940.0 ave 309940 max 309940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309940 Ave neighs/atom = 77.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658610217688, Press = 4.76178344457692 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22738.942 -22738.942 -22911.471 -22911.471 333.76872 333.76872 60711.354 60711.354 -379.67911 -379.67911 13000 -22732.329 -22732.329 -22906.987 -22906.987 337.88681 337.88681 60758.603 60758.603 -1946.5097 -1946.5097 Loop time of 48.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.346 hours/ns, 20.814 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.807 | 47.807 | 47.807 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037599 | 0.037599 | 0.037599 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18242 | 0.18242 | 0.18242 | 0.0 | 0.38 Other | | 0.01851 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310178.0 ave 310178 max 310178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310178 Ave neighs/atom = 77.544500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.782776820158, Press = -1.51977853358239 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.329 -22732.329 -22906.987 -22906.987 337.88681 337.88681 60758.603 60758.603 -1946.5097 -1946.5097 14000 -22737.395 -22737.395 -22909.662 -22909.662 333.26184 333.26184 60677.874 60677.874 1276.9847 1276.9847 Loop time of 48.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 timesteps/s 8.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.765 | 48.765 | 48.765 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037077 | 0.037077 | 0.037077 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1828 | 0.1828 | 0.1828 | 0.0 | 0.37 Other | | 0.01837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310400.0 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.600000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818169468207, Press = 3.1532236507129 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22758.119 -22758.119 -22922.429 -22922.429 317.86713 317.86713 60657.101 60657.101 429.29732 429.29732 15000 -22753.462 -22753.462 -22915.002 -22915.002 312.5102 312.5102 60685.739 60685.739 151.21999 151.21999 Loop time of 47.1441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.096 hours/ns, 21.212 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.915 | 46.915 | 46.915 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037251 | 0.037251 | 0.037251 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 0.37 Other | | 0.01838 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88714973425, Press = 2.49746809413655 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22753.462 -22753.462 -22915.002 -22915.002 312.5102 312.5102 60685.739 60685.739 151.21999 151.21999 16000 -22756.83 -22756.83 -22916.808 -22916.808 309.48763 309.48763 60665.596 60665.596 759.80309 759.80309 Loop time of 44.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.261 hours/ns, 22.655 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.916 | 43.916 | 43.916 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03732 | 0.03732 | 0.03732 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.38 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310322.0 ave 310322 max 310322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310322 Ave neighs/atom = 77.580500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.045664838238, Press = 2.69326975538407 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22756.83 -22756.83 -22916.808 -22916.808 309.48763 309.48763 60665.596 60665.596 759.80309 759.80309 17000 -22760.19 -22760.19 -22919.57 -22919.57 308.33102 308.33102 60648.148 60648.148 1152.4485 1152.4485 Loop time of 42.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.857 hours/ns, 23.427 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.449 | 42.449 | 42.449 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036755 | 0.036755 | 0.036755 | 0.0 | 0.09 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18213 | 0.18213 | 0.18213 | 0.0 | 0.43 Other | | 0.01832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310314.0 ave 310314 max 310314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310314 Ave neighs/atom = 77.578500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928059545349, Press = 4.33508413246979 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22760.19 -22760.19 -22919.57 -22919.57 308.33102 308.33102 60648.148 60648.148 1152.4485 1152.4485 18000 -22757.077 -22757.077 -22917.474 -22917.474 310.29913 310.29913 60649.04 60649.04 1447.5164 1447.5164 Loop time of 45.6051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.668 hours/ns, 21.927 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.366 | 45.366 | 45.366 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037244 | 0.037244 | 0.037244 | 0.0 | 0.08 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.18317 | 0.18317 | 0.18317 | 0.0 | 0.40 Other | | 0.01877 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310436.0 ave 310436 max 310436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310436 Ave neighs/atom = 77.609000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916772909466, Press = 0.984959754204456 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22757.077 -22757.077 -22917.474 -22917.474 310.29913 310.29913 60649.04 60649.04 1447.5164 1447.5164 19000 -22757.328 -22757.328 -22919.636 -22919.636 313.99706 313.99706 60749.107 60749.107 -3425.4032 -3425.4032 Loop time of 44.7024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.417 hours/ns, 22.370 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.481 | 44.481 | 44.481 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036944 | 0.036944 | 0.036944 | 0.0 | 0.08 Output | 5.86e-05 | 5.86e-05 | 5.86e-05 | 0.0 | 0.00 Modify | 0.16585 | 0.16585 | 0.16585 | 0.0 | 0.37 Other | | 0.01835 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310504.0 ave 310504 max 310504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310504 Ave neighs/atom = 77.626000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987200221341, Press = 2.76668115195628 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22757.328 -22757.328 -22919.636 -22919.636 313.99706 313.99706 60749.107 60749.107 -3425.4032 -3425.4032 20000 -22759.006 -22759.006 -22920.118 -22920.118 311.68377 311.68377 60638.133 60638.133 1721.0927 1721.0927 Loop time of 45.2237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.562 hours/ns, 22.112 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.007 | 45.007 | 45.007 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036692 | 0.036692 | 0.036692 | 0.0 | 0.08 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.36 Other | | 0.01837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310412.0 ave 310412 max 310412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310412 Ave neighs/atom = 77.603000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93566900622, Press = 1.65383338897266 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22759.006 -22759.006 -22920.118 -22920.118 311.68377 311.68377 60638.133 60638.133 1721.0927 1721.0927 21000 -22761.08 -22761.08 -22922.037 -22922.037 311.38303 311.38303 60627.724 60627.724 1834.9332 1834.9332 Loop time of 43.9613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.211 hours/ns, 22.747 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.745 | 43.745 | 43.745 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037077 | 0.037077 | 0.037077 | 0.0 | 0.08 Output | 6.35e-05 | 6.35e-05 | 6.35e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.37 Other | | 0.01832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310606.0 ave 310606 max 310606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310606 Ave neighs/atom = 77.651500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927434653495, Press = 3.20086176463582 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22761.08 -22761.08 -22922.037 -22922.037 311.38303 311.38303 60627.724 60627.724 1834.9332 1834.9332 22000 -22753.152 -22753.152 -22916.507 -22916.507 316.02075 316.02075 60634.746 60634.746 2369.4344 2369.4344 Loop time of 45.8091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.725 hours/ns, 21.830 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.561 | 45.561 | 45.561 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036843 | 0.036843 | 0.036843 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.17237 | 0.17237 | 0.17237 | 0.0 | 0.38 Other | | 0.03859 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310542.0 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 77.635500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914150619728, Press = 2.72865968781926 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22753.152 -22753.152 -22916.507 -22916.507 316.02075 316.02075 60634.746 60634.746 2369.4344 2369.4344 23000 -22757.537 -22757.537 -22918.996 -22918.996 312.35381 312.35381 60691.996 60691.996 -685.06144 -685.06144 Loop time of 43.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.524 | 43.524 | 43.524 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04205 | 0.04205 | 0.04205 | 0.0 | 0.10 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.37 Other | | 0.01825 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310482.0 ave 310482 max 310482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310482 Ave neighs/atom = 77.620500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906795344446, Press = 1.23650050994815 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22757.537 -22757.537 -22918.996 -22918.996 312.35381 312.35381 60691.996 60691.996 -685.06144 -685.06144 24000 -22760.352 -22760.352 -22920.818 -22920.818 310.43262 310.43262 60709.852 60709.852 -1885.4 -1885.4 Loop time of 43.97 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.751 | 43.751 | 43.751 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036894 | 0.036894 | 0.036894 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.37 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310380.0 ave 310380 max 310380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310380 Ave neighs/atom = 77.595000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913505268376, Press = 0.749188208028959 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22760.352 -22760.352 -22920.818 -22920.818 310.43262 310.43262 60709.852 60709.852 -1885.4 -1885.4 25000 -22757.217 -22757.217 -22916.958 -22916.958 309.02882 309.02882 60629.096 60629.096 2464.3054 2464.3054 Loop time of 44.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.321 hours/ns, 22.545 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.138 | 44.138 | 44.138 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037742 | 0.037742 | 0.037742 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.37 Other | | 0.01839 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310394.0 ave 310394 max 310394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310394 Ave neighs/atom = 77.598500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911001655583, Press = 2.27157953023454 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22757.217 -22757.217 -22916.958 -22916.958 309.02882 309.02882 60629.096 60629.096 2464.3054 2464.3054 26000 -22760.162 -22760.162 -22921.254 -22921.254 311.64216 311.64216 60687.927 60687.927 -764.31805 -764.31805 Loop time of 43.8768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.658 | 43.658 | 43.658 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037224 | 0.037224 | 0.037224 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.37 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310490.0 ave 310490 max 310490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310490 Ave neighs/atom = 77.622500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861533943071, Press = -0.570018053836255 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22760.162 -22760.162 -22921.254 -22921.254 311.64216 311.64216 60687.927 60687.927 -764.31805 -764.31805 27000 -22755.503 -22755.503 -22920.303 -22920.303 318.81783 318.81783 60673.046 60673.046 36.598044 36.598044 Loop time of 42.103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.695 hours/ns, 23.751 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.874 | 41.874 | 41.874 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 0.09 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.17376 | 0.17376 | 0.17376 | 0.0 | 0.41 Other | | 0.01813 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310548.0 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887144471366, Press = 2.90408110037018 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22755.503 -22755.503 -22920.303 -22920.303 318.81783 318.81783 60673.046 60673.046 36.598044 36.598044 28000 -22755.856 -22755.856 -22917.622 -22917.622 312.94696 312.94696 60674.398 60674.398 172.96951 172.96951 Loop time of 39.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.931 hours/ns, 25.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.143 | 39.143 | 39.143 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035486 | 0.035486 | 0.035486 | 0.0 | 0.09 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15655 | 0.15655 | 0.15655 | 0.0 | 0.40 Other | | 0.01767 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310472.0 ave 310472 max 310472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310472 Ave neighs/atom = 77.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845648123834, Press = 1.24783426036956 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22755.856 -22755.856 -22917.622 -22917.622 312.94696 312.94696 60674.398 60674.398 172.96951 172.96951 29000 -22762.089 -22762.089 -22919.357 -22919.357 304.24631 304.24631 60677.507 60677.507 -235.2423 -235.2423 Loop time of 39.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.873 hours/ns, 25.548 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 | 38.933 | 38.933 | 38.933 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035344 | 0.035344 | 0.035344 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.15602 | 0.15602 | 0.15602 | 0.0 | 0.40 Other | | 0.0176 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310350.0 ave 310350 max 310350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310350 Ave neighs/atom = 77.587500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.807623469927, Press = -0.375884921996047 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22762.089 -22762.089 -22919.357 -22919.357 304.24631 304.24631 60677.507 60677.507 -235.2423 -235.2423 30000 -22751.958 -22751.958 -22915.09 -22915.09 315.58991 315.58991 60638.634 60638.634 2245.6386 2245.6386 Loop time of 39.1154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.865 hours/ns, 25.565 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 | 38.905 | 38.905 | 38.905 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035371 | 0.035371 | 0.035371 | 0.0 | 0.09 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15747 | 0.15747 | 0.15747 | 0.0 | 0.40 Other | | 0.01759 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310376.0 ave 310376 max 310376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310376 Ave neighs/atom = 77.594000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888433599789, Press = 3.17378364788882 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22751.958 -22751.958 -22915.09 -22915.09 315.58991 315.58991 60638.634 60638.634 2245.6386 2245.6386 31000 -22760.346 -22760.346 -22920.928 -22920.928 310.6554 310.6554 60676.475 60676.475 -306.0677 -306.0677 Loop time of 39.2587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.201 ns/day, 10.905 hours/ns, 25.472 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.048 | 39.048 | 39.048 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 0.09 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.15717 | 0.15717 | 0.15717 | 0.0 | 0.40 Other | | 0.01754 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310322.0 ave 310322 max 310322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310322 Ave neighs/atom = 77.580500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903629516938, Press = 0.586270801809215 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22760.346 -22760.346 -22920.928 -22920.928 310.6554 310.6554 60676.475 60676.475 -306.0677 -306.0677 32000 -22753.002 -22753.002 -22919.931 -22919.931 322.9349 322.9349 60694.35 60694.35 -865.08791 -865.08791 Loop time of 38.4248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.674 hours/ns, 26.025 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 | 38.218 | 38.218 | 38.218 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035031 | 0.035031 | 0.035031 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.40 Other | | 0.01729 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310488.0 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97527097349, Press = 1.870731366514 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22753.002 -22753.002 -22919.931 -22919.931 322.9349 322.9349 60694.35 60694.35 -865.08791 -865.08791 33000 -22759.563 -22759.563 -22921.882 -22921.882 314.01803 314.01803 60652.696 60652.696 770.97461 770.97461 Loop time of 38.5492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.708 hours/ns, 25.941 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 | 38.342 | 38.342 | 38.342 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035031 | 0.035031 | 0.035031 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.40 Other | | 0.01727 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310396.0 ave 310396 max 310396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310396 Ave neighs/atom = 77.599000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05234146188, Press = 0.266756683391645 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22759.563 -22759.563 -22921.882 -22921.882 314.01803 314.01803 60652.696 60652.696 770.97461 770.97461 34000 -22757.686 -22757.686 -22918.682 -22918.682 311.45929 311.45929 60718.099 60718.099 -1902.3548 -1902.3548 Loop time of 37.2819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.356 hours/ns, 26.823 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 | 37.077 | 37.077 | 37.077 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03437 | 0.03437 | 0.03437 | 0.0 | 0.09 Output | 5.59e-05 | 5.59e-05 | 5.59e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.41 Other | | 0.01696 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310624.0 ave 310624 max 310624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310624 Ave neighs/atom = 77.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0503693409, Press = 2.30179767632124 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Pme step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22798.56 -22798.56 -22937.623 -22937.623 269.02753 269.02753 60605.043 60605.043 295.47521 295.47521 35000 -22794.769 -22794.769 -22940.392 -22940.392 281.71705 281.71705 60594.107 60594.107 602.56256 602.56256 Loop time of 36.9489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.264 hours/ns, 27.064 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 | 36.742 | 36.742 | 36.742 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034832 | 0.034832 | 0.034832 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 0.42 Other | | 0.01721 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311024.0 ave 311024 max 311024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311024 Ave neighs/atom = 77.756000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412563550152, Press = 0.97963566890306 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22794.769 -22794.769 -22940.392 -22940.392 281.71705 281.71705 60594.107 60594.107 602.56256 602.56256 36000 -22800.08 -22800.08 -22940.061 -22940.061 270.80358 270.80358 60612.741 60612.741 -306.96203 -306.96203 Loop time of 36.7929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.220 hours/ns, 27.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.589 | 36.589 | 36.589 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.41 Other | | 0.0171 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311124.0 ave 311124 max 311124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311124 Ave neighs/atom = 77.781000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437414658277, Press = -0.671979850826732 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22800.08 -22800.08 -22940.061 -22940.061 270.80358 270.80358 60612.741 60612.741 -306.96203 -306.96203 37000 -22798.755 -22798.755 -22938.428 -22938.428 270.20605 270.20605 60606.375 60606.375 163.69036 163.69036 Loop time of 36.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.240 hours/ns, 27.126 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.662 | 36.662 | 36.662 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.41 Other | | 0.017 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311090.0 ave 311090 max 311090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311090 Ave neighs/atom = 77.772500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421717966344, Press = 0.742238543142862 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22798.755 -22798.755 -22938.428 -22938.428 270.20605 270.20605 60606.375 60606.375 163.69036 163.69036 38000 -22796.244 -22796.244 -22937.628 -22937.628 273.51648 273.51648 60586.83 60586.83 1265.3289 1265.3289 Loop time of 34.55 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.597 hours/ns, 28.944 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 | 34.355 | 34.355 | 34.355 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.42 Other | | 0.01628 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310914.0 ave 310914 max 310914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310914 Ave neighs/atom = 77.728500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444740978363, Press = -0.28654502118681 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22796.244 -22796.244 -22937.628 -22937.628 273.51648 273.51648 60586.83 60586.83 1265.3289 1265.3289 39000 -22797.193 -22797.193 -22940.79 -22940.79 277.79834 277.79834 60600.096 60600.096 108.77704 108.77704 Loop time of 35.3667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.443 ns/day, 9.824 hours/ns, 28.275 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.168 | 35.168 | 35.168 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033581 | 0.033581 | 0.033581 | 0.0 | 0.09 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.42 Other | | 0.01651 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311032.0 ave 311032 max 311032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311032 Ave neighs/atom = 77.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404911943736, Press = 0.10107905638469 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22797.193 -22797.193 -22940.79 -22940.79 277.79834 277.79834 60600.096 60600.096 108.77704 108.77704 40000 -22796.457 -22796.457 -22937.811 -22937.811 273.45896 273.45896 60623.019 60623.019 -510.29777 -510.29777 Loop time of 34.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.084 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 | 34.188 | 34.188 | 34.188 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 0.10 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1461 | 0.1461 | 0.1461 | 0.0 | 0.42 Other | | 0.01639 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310978.0 ave 310978 max 310978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310978 Ave neighs/atom = 77.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379055655241, Press = 0.101947675253068 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22796.457 -22796.457 -22937.811 -22937.811 273.45896 273.45896 60623.019 60623.019 -510.29777 -510.29777 41000 -22801.246 -22801.246 -22940.065 -22940.065 268.55309 268.55309 60629.717 60629.717 -1200.1851 -1200.1851 Loop time of 35.2159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.782 hours/ns, 28.396 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.017 | 35.017 | 35.017 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033586 | 0.033586 | 0.033586 | 0.0 | 0.10 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.14829 | 0.14829 | 0.14829 | 0.0 | 0.42 Other | | 0.01669 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310998.0 ave 310998 max 310998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310998 Ave neighs/atom = 77.749500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363045966094, Press = 0.227528667402233 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22801.246 -22801.246 -22940.065 -22940.065 268.55309 268.55309 60629.717 60629.717 -1200.1851 -1200.1851 42000 -22797.131 -22797.131 -22938.928 -22938.928 274.31587 274.31587 60626.996 60626.996 -792.19992 -792.19992 Loop time of 35.209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.454 ns/day, 9.780 hours/ns, 28.402 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 | 35.011 | 35.011 | 35.011 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033553 | 0.033553 | 0.033553 | 0.0 | 0.10 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.42 Other | | 0.01661 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311132.0 ave 311132 max 311132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311132 Ave neighs/atom = 77.783000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333220782419, Press = 0.278684914378897 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22797.131 -22797.131 -22938.928 -22938.928 274.31587 274.31587 60626.996 60626.996 -792.19992 -792.19992 43000 -22796.126 -22796.126 -22937.699 -22937.699 273.88268 273.88268 60603.85 60603.85 389.66556 389.66556 Loop time of 35.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.765 hours/ns, 28.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.954 | 34.954 | 34.954 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.42 Other | | 0.01656 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310970.0 ave 310970 max 310970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310970 Ave neighs/atom = 77.742500 Neighbor list builds = 0 Dangerous builds = 0 60608.4945314616 LAMMPS calculation completed