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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 66167.2499448559 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66167.25 66167.25 2279.2647 2279.2647 1000 -13142.635 -13142.635 -13293.562 -13293.562 291.97878 291.97878 67223.957 67223.957 795.29344 795.29344 Loop time of 93.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.082 hours/ns, 10.650 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.612 | 93.612 | 93.612 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038773 | 0.038773 | 0.038773 | 0.0 | 0.04 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.22616 | 0.22616 | 0.22616 | 0.0 | 0.24 Other | | 0.01884 | | | 0.02 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 -13142.635 -13142.635 -13293.562 -13293.562 291.97878 291.97878 67223.957 67223.957 795.29344 795.29344 2000 -13158.022 -13158.022 -13294.667 -13294.667 264.34952 264.34952 67217.314 67217.314 548.24429 548.24429 Loop time of 97.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.987 hours/ns, 10.293 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.855 | 96.855 | 96.855 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03847 | 0.03847 | 0.03847 | 0.0 | 0.04 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.24117 | 0.24117 | 0.24117 | 0.0 | 0.25 Other | | 0.01894 | | | 0.02 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: 279992.0 ave 279992 max 279992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279992 Ave neighs/atom = 69.998000 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 -13115.993 -13115.993 -13275.38 -13275.38 308.34333 308.34333 67450.673 67450.673 -366.4911 -366.4911 3000 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.216 753.216 Loop time of 99.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.752 hours/ns, 10.009 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.65 | 99.65 | 99.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.19848 | 0.19848 | 0.19848 | 0.0 | 0.20 Other | | 0.01851 | | | 0.02 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: 281168.0 ave 281168 max 281168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281168 Ave neighs/atom = 70.292000 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 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.216 753.216 4000 -13113.015 -13113.015 -13271.106 -13271.106 305.83726 305.83726 67428.263 67428.263 98.606158 98.606158 Loop time of 95.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.389 hours/ns, 10.526 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.695 | 94.695 | 94.695 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.04 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.25029 | 0.25029 | 0.25029 | 0.0 | 0.26 Other | | 0.01862 | | | 0.02 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: 280364.0 ave 280364 max 280364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280364 Ave neighs/atom = 70.091000 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 -13113.015 -13113.015 -13271.106 -13271.106 30.97885 328.97885 67536.983 67536.983 -234.21553 -234.21553 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 Loop time of 95.6845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.579 hours/ns, 10.451 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.424 | 95.424 | 95.424 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038068 | 0.038068 | 0.038068 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18373 | 0.18373 | 0.18373 | 0.0 | 0.19 Other | | 0.03884 | | | 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: 279716.0 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.076764452348, Press = -155.577772305451 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 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 Loop time of 99.7926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.720 hours/ns, 10.021 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.481 | 99.481 | 99.481 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068256 | 0.068256 | 0.068256 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22442 | 0.22442 | 0.22442 | 0.0 | 0.22 Other | | 0.01887 | | | 0.02 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: 279662.0 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.915500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721096295777, Press = 14.860961632582 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 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 Loop time of 95.8543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.626 hours/ns, 10.432 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.565 | 95.565 | 95.565 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038037 | 0.038037 | 0.038037 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.21267 | 0.21267 | 0.21267 | 0.0 | 0.22 Other | | 0.03898 | | | 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: 279358.0 ave 279358 max 279358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279358 Ave neighs/atom = 69.839500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207204835697, Press = -20.0077084531138 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 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 Loop time of 98.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.472 hours/ns, 10.111 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.61 | 98.61 | 98.61 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078359 | 0.078359 | 0.078359 | 0.0 | 0.08 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.19288 | 0.19288 | 0.19288 | 0.0 | 0.20 Other | | 0.01918 | | | 0.02 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: 280514.0 ave 280514 max 280514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280514 Ave neighs/atom = 70.128500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932388222829, Press = 6.96142285642921 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 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 9000 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 Loop time of 100.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.964 hours/ns, 9.933 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.35 | 100.35 | 100.35 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078853 | 0.078853 | 0.078853 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.22263 | 0.22263 | 0.22263 | 0.0 | 0.22 Other | | 0.01914 | | | 0.02 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: 278096.0 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 69.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691169882077, Press = -1.6476169075295 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 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 Loop time of 96.8971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.916 hours/ns, 10.320 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.592 | 96.592 | 96.592 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037765 | 0.037765 | 0.037765 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.21393 | 0.21393 | 0.21393 | 0.0 | 0.22 Other | | 0.05313 | | | 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: 280390.0 ave 280390 max 280390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280390 Ave neighs/atom = 70.097500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.429301139871, Press = -1.63277835103333 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 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8094 566.8094 Loop time of 93.5786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 25.994 hours/ns, 10.686 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.359 | 93.359 | 93.359 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038058 | 0.038058 | 0.038058 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.17 Other | | 0.01874 | | | 0.02 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: 279172.0 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.409156854441, Press = 1.39601328394247 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4= 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 -13128.427 -13128.427 -13280.954 -13280.954 295.073 295.073 67367.676 67367.676 40.215432 40.215432 12000 -13133.067 -13133.067 -13281.942 -13281.942 288.00989 288.00989 67381.803 67381.803 -212.65157 -212.65157 Loop time of 89.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.883 hours/ns, 11.163 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.297 | 89.297 | 89.297 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058729 | 0.058729 | 0.058729 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.20489 | 0.20489 | 0.20489 | 0.0 | 0.23 Other | | 0.01833 | | | 0.02 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: 282088.0 ave 282088 max 282088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282088 Ave neighs/atom = 70.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.514208325894, Press = -3.81599244843119 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 -13133.067 -13133.067 -13281.942 -13281.942 288.00989 288.00989 67381.803 67381.803 -212.65157 -212.65157 13000 -13124.324 -13124.324 -13279.6 -13279.6 300.39127 300.39127 67470.293 67470.293 -937.93393 -937.93393 Loop time of 90.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.230 hours/ns, 11.010 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.498 | 90.498 | 90.498 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078581 | 0.078581 | 0.078581 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.23376 | 0.23376 | 0.23376 | 0.0 | 0.26 Other | | 0.01855 | | | 0.02 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: 282148.0 ave 282148 max 282148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282148 Ave neighs/atom = 70.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.675418708547, Press = -2.62377764351786 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 -13124.324 -13124.324 -13279.6 -13279.6 300.39127 300.39127 67470.293 67470.293 -937.93393 -937.93393 14000 -13134.343 -13134.343 -13284.079 -13284.079 289.67326 289.67326 67417.812 67417.812 -826.98451 -826.98451 Loop time of 91.0741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.298 hours/ns, 10.980 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.787 | 90.787 | 90.787 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042818 | 0.042818 | 0.042818 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22454 | 0.22454 | 0.22454 | 0.0 | 0.25 Other | | 0.02001 | | | 0.02 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: 281380.0 ave 281380 max 281380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281380 Ave neighs/atom = 70.345000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.682331009311, Press = 1.2231527685361 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 -13134.343 -13134.343 -13284.079 -13284.079 289.67326 289.67326 67417.812 67417.812 -826.98451 -826.98451 15000 -13132.151 -13132.151 -13282.727 -13282.727 291.29986 291.29986 67366.283 67366.283 -119.53487 -119.53487 Loop time of 83.2729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.131 hours/ns, 12.009 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.005 | 83.005 | 83.005 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03862 | 0.03862 | 0.03862 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21126 | 0.21126 | 0.21126 | 0.0 | 0.25 Other | | 0.01835 | | | 0.02 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: 281910.0 ave 281910 max 281910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281910 Ave neighs/atom = 70.477500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485985923333, Press = 2.73271462953413 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 -13132.151 -13132.151 -13282.727 -13282.727 291.29986 291.29986 67366.283 67366.283 -119.53487 -119.53487 16000 -13131.699 -13131.699 -13284.792 -13284.792 296.1698 296.1698 67313.719 67313.719 367.16291 367.16291 Loop time of 82.9875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.052 hours/ns, 12.050 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 | 82.723 | 82.723 | 82.723 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038772 | 0.038772 | 0.038772 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16514 | 0.16514 | 0.16514 | 0.0 | 0.20 Other | | 0.06042 | | | 0.07 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: 282392.0 ave 282392 max 282392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282392 Ave neighs/atom = 70.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372372414126, Press = 0.183670488860495 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 -13131.699 -13131.699 -13284.792 -13284.792 296.1698 296.1698 67313.719 67313.719 367.16291 367.16291 17000 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.568 67345.568 216.78801 216.78801 Loop time of 79.064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.962 hours/ns, 12.648 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.843 | 78.843 | 78.843 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038832 | 0.038832 | 0.038832 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16389 | 0.16389 | 0.16389 | 0.0 | 0.21 Other | | 0.01856 | | | 0.02 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: 282942.0 ave 282942 max 282942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282942 Ave neighs/atom = 70.735500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376428339813, Press = -1.19796023835872 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 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.568 67345.568 216.78801 216.78801 18000 -13131.18 -13131.18 -13278.327 -13278.327 284.66585 284.66585 67325.486 67325.486 598.67049 598.67049 Loop time of 82.3871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.885 hours/ns, 12.138 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 | 82.131 | 82.131 | 82.131 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041649 | 0.041649 | 0.041649 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.19549 | 0.19549 | 0.19549 | 0.0 | 0.24 Other | | 0.01848 | | | 0.02 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: 282680.0 ave 282680 max 282680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282680 Ave neighs/atom = 70.670000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.233781302658, Press = -1.11788397140234 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 -13131.18 -13131.18 -13278.327 -13278.327 284.66585 284.66585 67325.486 67325.486 598.67049 598.67049 19000 -13132.646 -13132.646 -13282.721 -13282.721 290.33104 290.33104 67316.014 67316.014 427.58701 427.58701 Loop time of 82.3383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.872 hours/ns, 12.145 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.096 | 82.096 | 82.096 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038616 | 0.038616 | 0.038616 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18464 | 0.18464 | 0.18464 | 0.0 | 0.22 Other | | 0.01862 | | | 0.02 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: 282288.0 ave 282288 max 282288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282288 Ave neighs/atom = 70.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251815518377, Press = -1.87407318907037 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 -13132.646 -13132.646 -13282.721 -13282.721 290.33104 290.33104 67316.014 67316.014 427.58701 427.58701 20000 -13129.3 -13129.3 -13281.636 -13281.636 294.70257 294.70257 67369.805 67369.805 -136.73687 -136.73687 Loop time of 82.8572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.016 hours/ns, 12.069 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.602 | 82.602 | 82.602 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.19823 | 0.19823 | 0.19823 | 0.0 | 0.24 Other | | 0.0183 | | | 0.02 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: 282508.0 ave 282508 max 282508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282508 Ave neighs/atom = 70.627000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1943523344, Press = -4.31610843948086 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 -13129.3 -13129.3 -13281.636 -13281.636 294.70257 294.70257 67369.805 67369.805 -136.73687 -136.73687 21000 -13136.61 -13136.61 -13286.43 -13286.43 289.83767 289.83767 67421.548 67421.548 -1037.4151 -1037.4151 Loop time of 81.9049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.751 hours/ns, 12.209 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.62 | 81.62 | 81.62 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038542 | 0.038542 | 0.038542 | 0.0 | 0.05 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.22748 | 0.22748 | 0.22748 | 0.0 | 0.28 Other | | 0.01845 | | | 0.02 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: 281782.0 ave 281782 max 281782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281782 Ave neighs/atom = 70.445500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090627452705, Press = -2.59746304540346 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 -13136.61 -13136.61 -13286.43 -13286.43 289.83767 289.83767 67421.548 67421.548 -1037.4151 -1037.4151 22000 -13128.367 -13128.367 -13279.725 -13279.725 292.81093 292.81093 67446.246 67446.246 -803.11982 -803.11982 Loop time of 80.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.312 hours/ns, 12.450 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 | 80.061 | 80.061 | 80.061 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038766 | 0.038766 | 0.038766 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.20472 | 0.20472 | 0.20472 | 0.0 | 0.25 Other | | 0.01858 | | | 0.02 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: 282270.0 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.567500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016412823614, Press = -0.615106820276835 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 -13128.367 -13128.367 -13279.725 -13279.725 292.81093 292.81093 67446.246 67446.246 -803.11982 -803.11982 23000 -13130.701 -13130.701 -13284.268 -13284.268 297.08584 297.08584 67393.622 67393.622 -467.13131 -467.13131 Loop time of 80.7014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.417 hours/ns, 12.391 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.48 | 80.48 | 80.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03868 | 0.03868 | 0.03868 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16462 | 0.16462 | 0.16462 | 0.0 | 0.20 Other | | 0.01851 | | | 0.02 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: 281514.0 ave 281514 max 281514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281514 Ave neighs/atom = 70.378500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958797768324, Press = 0.365934305535459 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 -13130.701 -13130.701 -13284.268 -13284.268 297.08584 297.08584 67393.622 67393.622 -467.13131 -467.13131 24000 -13129.594 -13129.594 -13280.435 -13280.435 291.81282 291.81282 67352.369 67352.369 163.66068 163.66068 Loop time of 83.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.214 hours/ns, 11.966 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.324 | 83.324 | 83.324 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040288 | 0.040288 | 0.040288 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18928 | 0.18928 | 0.18928 | 0.0 | 0.23 Other | | 0.01846 | | | 0.02 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: 282332.0 ave 282332 max 282332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282332 Ave neighs/atom = 70.583000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956935329579, Press = 0.57098645157668 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 -13129.594 -13129.594 -13280.435 -13280.435 291.81282 291.81282 67352.369 67352.369 163.66068 163.66068 25000 -13133.552 -13133.552 -13286.577 -13286.577 296.03586 296.03586 67269.971 67269.971 751.12396 751.12396 Loop time of 82.1002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.806 hours/ns, 12.180 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.85 | 81.85 | 81.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038352 | 0.038352 | 0.038352 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18488 | 0.18488 | 0.18488 | 0.0 | 0.23 Other | | 0.02692 | | | 0.03 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 FuullNghs: 279276.0 ave 279276 max 279276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279276 Ave neighs/atom = 69.819000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570563174695, Press = -0.461935304747952 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 -13088.626 -13088.626 -13260.256 -13260.256 332.03025 332.03025 67414.332 67414.332 1225.4682 1225.4682 26000 -13083.028 -13083.028 -13256.297 -13256.297 335.20116 335.20116 67652.58 67652.58 -1176.4968 -1176.4968 Loop time of 82.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.802 hours/ns, 12.182 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.822 | 81.822 | 81.822 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18844 | 0.18844 | 0.18844 | 0.0 | 0.23 Other | | 0.03902 | | | 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: 280386.0 ave 280386 max 280386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280386 Ave neighs/atom = 70.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.632160071006, Press = 0.0692146043503875 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 -13083.028 -13083.028 -13256.297 -13256.297 335.20116 335.20116 67652.58 67652.58 -1176.4968 -1176.4968 27000 -13087.8 -13087.8 -13258.213 -13258.213 329.67702 329.67702 67443.903 67443.903 1104.409 1104.409 Loop time of 81.3092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.586 hours/ns, 12.299 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.062 | 81.062 | 81.062 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 0.23 Other | | 0.02086 | | | 0.03 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: 278464.0 ave 278464 max 278464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278464 Ave neighs/atom = 69.616000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700927037442, Press = 0.809772328268192 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 270 -13135.129 -13135.129 -13283.518 -13283.518 287.06982 287.06982 67287.893 67287.893 608.08758 608.08758 28000 -13127.655 -13127.655 -13281.989 -13281.989 298.57003 298.57003 67383.081 67383.081 -233.53204 -233.53204 Loop time of 81.6589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.683 hours/ns, 12.246 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.397 | 81.397 | 81.397 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20404 | 0.20404 | 0.20404 | 0.0 | 0.25 Other | | 0.01843 | | | 0.02 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: 283038.0 ave 283038 max 283038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283038 Ave neighs/atom = 70.759500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919275427826, Press = -1.14607584324049 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 -13127.655 -13127.655 -13281.989 -13281.989 298.57003 298.57003 67383.081 67383.081 -233.53204 -233.53204 29000 -13130.788 -13130.788 -13281.322 -13281.322 291.21746 291.21746 67401.191 67401.191 -446.39564 -446.39564 Loop time of 81.1995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.555 hours/ns, 12.315 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.889 | 80.889 | 80.889 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058502 | 0.058502 | 0.058502 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.23356 | 0.23356 | 0.23356 | 0.0 | 0.29 Other | | 0.01855 | | | 0.02 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: 282270.0 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.567500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924146547028, Press = -1.04540994949776 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 -13130.788 -13130.788 -13281.322 -13281.322 291.21746 291.21746 67401.191 67401.191 -446.39564 -446.39564 30000 -13130.403 -13130.403 -13281.01 -13281.01 291.35846 291.35846 67445.575 67445.575 -929.18683 -929.18683 Loop time of 80.472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.353 hours/ns, 12.427 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.173 | 80.173 | 80.173 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038195 | 0.038195 | 0.038195 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.24241 | 0.24241 | 0.24241 | 0.0 | 0.30 Other | | 0.01837 | | | 0.02 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: 281828.0 ave 281828 max 281828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281828 Ave neighs/atom = 70.457000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915613790436, Press = -0.288726845170122 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 -13130.403 -13130.403 -13281.01 -13281.01 291.35846 291.35846 67445.575 67445.575 -929.18683 -929.18683 31000 -13131.462 -13131.462 -13280.566 -13280.566 288.45162 288.45162 67511.58 67511.58 -1673.3935 -1673.3935 Loop time of 83.5113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.198 hours/ns, 11.974 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.247 | 83.247 | 83.247 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.2082 | 0.2082 | 0.2082 | 0.0 | 0.25 Other | | 0.01834 | | | 0.02 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: 281624.0 ave 281624 max 281624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281624 Ave neighs/atom = 70.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941830854655, Press = 1.32579774020319 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 -13131.462 -13131.462 -13280.566 -13280.566 288.45162 288.45162 67511.58 67511.58 -1673.3935 -1673.3935 32000 -13133.73 -13133.73 -13283.605 -13283.605 289.9433 289.9433 67351.478 67351.478 -37.027425 -37.027425 Loop time of 79.6653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.129 hours/ns, 12.553 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.405 | 79.405 | 79.405 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058584 | 0.058584 | 0.058584 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18287 | 0.18287 | 0.18287 | 0.0 | 0.23 Other | | 0.01835 | | | 0.02 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: 280846.0 ave 280846 max 280846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280846 Ave neighs/atom = 70.211500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931560279593, Press = 1.05990930613342 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 -13133.73 -13133.73 -13283.605 -13283.605 289.9433 289.9433 67351.478 67351.478 -37.027425 -37.027425 33000 -13127.469 -13127.469 -13281.643 -13281.643 298.26106 298.26106 67344.622 67344.622 269.60144 269.60144 Loop time of 82.2663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.852 hours/ns, 12.156 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.987 | 81.987 | 81.987 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20276 | 0.20276 | 0.20276 | 0.0 | 0.25 Other | | 0.03835 | | | 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: 282402.0 ave 282402 max 282402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282402 Ave neighs/atom = 70.600500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932715988634, Press = 0.524362772351742 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 -13127.469 -13127.469 -13281.643 -13281.643 298.26106 298.26106 67344.622 67344.622 269.60144 269.60144 34000 -13133.488 -13133.488 -13284.589 -13284.589 292.31552 292.31552 67316.979 67316.979 268.05433 268.05433 Loop time of 79.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.148 hours/ns, 12.542 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 | 79.492 | 79.492 | 79.492 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038981 | 0.038981 | 0.038981 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18485 | 0.18485 | 0.18485 | 0.0 | 0.23 Other | | 0.0183 | | | 0.02 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: 282502.0 ave 282502 max 282502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282502 Ave neighs/atom = 70.625500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940303992164, Press = 0.0390735824831221 Setting up Verlet run ... Unit style : metal Current step : 34000 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 34000 -13133.488 -13133.488 -13284.589 -13284.589 292.31552 292.31552 67316.979 67316.979 268.05433 268.05433 35000 -13128.294 -13128.294 -13279.299 -13279.299 292.13022 292.13022 67295.646 67295.646 885.50886 885.50886 Loop time of 80.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.354 hours/ns, 12.426 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.194 | 80.194 | 80.194 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058739 | 0.058739 | 0.058739 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.2039 | 0.2039 | 0.2039 | 0.0 | 0.25 Other | | 0.01837 | | | 0.02 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: 282702.0 ave 282702 max 282702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282702 Ave neighs/atom = 70.675500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924939592709, Press = -0.306415309238687 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 -13128.294 -13128.294 -13279.299 -13279.299 292.13022 292.13022 67295.646 67295.646 885.50886 885.50886 36000 -13133.021 -13133.021 -13285.604 -13285.604 295.18071 295.18071 67281.876 67281.876 647.09532 647.09532 Loop time of 83.3973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.166 hours/ns, 11.991 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.136 | 83.136 | 83.136 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038634 | 0.038634 | 0.038634 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.2044 | 0.2044 | 0.2044 | 0.0 | 0.25 Other | | 0.01841 | | | 0.02 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: 282738.0 ave 282738 max 282738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282738 Ave neighs/atom = 70.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877512444599, Press = -1.40834936517226 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 -13133.021 -13133.021 -13285.604 -13285.604 295.18071 295.18071 67281.876 67281.876 647.09532 647.09532 37000 -13128.231 -13128.231 -13280.246 -13280.246 294.08187 294.08187 67382.781 67382.781 -110.02246 -110.02246 Loop time of 81.234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.565 hours/ns, 12.310 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.997 | 80.997 | 80.997 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055157 | 0.055157 | 0.055157 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.20 Other | | 0.01842 | | | 0.02 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: 283278.0 ave 283278 max 283278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283278 Ave neighs/atom = 70.819500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891361589559, Press = -1.45088249174784 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 -13128.231 -13128.231 -13280.246 -13280.246 294.08187 294.08187 67382.781 67382.781 -110.02246 -110.02246 38000 -13131.306 -13131.306 -13282.773 -13282.773 293.02378 293.02378 67396.221 67396.221 -474.46508 -474.46508 Loop time of 83.1079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.086 hours/ns, 12.033 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.846 | 82.846 | 82.846 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041433 | 0.041433 | 0.041433 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.24 Other | | 0.02086 | | | 0.03 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: 281926.0 ave 281926 max 281926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281926 Ave neighs/atom = 70.481500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944489093779, Press = -0.590249989214061 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 -13131.306 -13131.306 -13282.773 -13282.773 293.02378 293.02378 67396.221 67396.221 -474.46508 -474.46508 39000 -13128.93 -13128.93 -13278.65 -13278.65 289.64324 289.64324 67385.27 67385.27 -61.170978 -61.170978 Loop time of 80.1189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.255 hours/ns, 12.481 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.88 | 79.88 | 79.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038454 | 0.038454 | 0.038454 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.20 Other | | 0.03837 | | | 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: 282070.0 ave 282070 max 282070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282070 Ave neighs/atom = 70.517500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.964207482935, Press = -0.40204751055481 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 -13128.93 -13128.93 -13278.65 -13278.65 289.64324 289.64324 67385.27 67385.27 -61.170978 -61.170978 40000 -13132.049 -13132.049 -13284.262 -13284.262 294.4658 294.4658 67379.027 67379.027 -314.25706 -314.25706 Loop time of 81.364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.601 hours/ns, 12.290 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.123 | 81.123 | 81.123 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038373 | 0.038373 | 0.038373 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.18373 | 0.18373 | 0.18373 | 0.0 | 0.23 Other | | 0.01842 | | | 0.02 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: 281680.0 ave 281680 max 281680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281680 Ave neighs/atom = 70.420000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912591293391, Press = 0.0749970735070378 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 -13132.049 -13132.049 -13284.262 -13284.262 294.4658 294.4658 67379.027 67379.027 -314.25706 -314.25706 41000 -13129.397 -13129.397 -13282.99 -13282.99 297.13527 297.13527 67377.725 67377.725 -236.28079 -236.28079 Loop time of 81.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.681 hours/ns, 12.247 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.352 | 81.352 | 81.352 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038745 | 0.038745 | 0.038745 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.24363 | 0.24363 | 0.24363 | 0.0 | 0.30 Other | | 0.01841 | | | 0.02 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: 282432.0 ave 282432 max 282432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282432 Ave nei70.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897446732196, Press = 1.00669841945452 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 -13150.571 -13150.571 -13291.464 -13291.464 272.56739 272.56739 67343.853 67343.853 -695.52234 -695.52234 42000 -13153.09 -13153.09 -13295.561 -13295.561 275.62147 275.62147 67356.008 67356.008 -1054.0518 -1054.0518 Loop time of 80.8577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.460 hours/ns, 12.367 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 | 80.617 | 80.617 | 80.617 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038228 | 0.038228 | 0.038228 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18328 | 0.18328 | 0.18328 | 0.0 | 0.23 Other | | 0.01878 | | | 0.02 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: 282882.0 ave 282882 max 282882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282882 Ave neighs/atom = 70.720500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85450132296, Press = 0.716434962325808 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 -13153.09 -13153.09 -13295.561 -13295.561 275.62147 275.62147 67356.008 67356.008 -1054.0518 -1054.0518 43000 -13154.971 -13154.971 -13291.572 -13291.572 264.26378 264.26378 67401.188 67401.188 -1417.4489 -1417.4489 Loop time of 74.4124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.670 hours/ns, 13.439 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 | 74.193 | 74.193 | 74.193 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038327 | 0.038327 | 0.038327 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.22 Other | | 0.01902 | | | 0.03 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: 283222.0 ave 283222 max 283222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283222 Ave neighs/atom = 70.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844174202802, Press = 0.135325543408666 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 -13154.971 -13154.971 -13291.572 -13291.572 264.26378 264.26378 67401.188 67401.188 -1417.4489 -1417.4489 44000 5 44000 -13133.921 -13133.921 -13285.082 -13285.082 292.43009 292.43009 67273.651 67273.651 746.37674 746.37674 Loop time of 73.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.429 hours/ns, 13.597 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.32 | 73.32 | 73.32 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16563 | 0.16563 | 0.16563 | 0.0 | 0.23 Other | | 0.02009 | | | 0.03 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: 283028.0 ave 283028 max 283028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283028 Ave neighs/atom = 70.757000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856005490365, Press = -0.344332555898433 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 -13133.921 -13133.921 -13285.082 -13285.082 292.43009 292.43009 67273.651 67273.651 746.37674 746.37674 45000 -13129.288 -13129.288 -13282.767 -13282.767 296.91602 296.91602 67336.969 67336.969 224.39557 224.39557 Loop time of 74.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.765 hours/ns, 13.377 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.472 | 74.472 | 74.472 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06843 | 0.06843 | 0.06843 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.19435 | 0.19435 | 0.19435 | 0.0 | 0.26 Other | | 0.01874 | | | 0.03 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: 283284.0 ave 283284 max 283284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283284 Ave neighs/atom = 70.821000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822237076439, Press = -0.861001658980005 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 -13129.288 -13129.288 -13282.767 -13282.767 296.91602 296.91602 67336.969 67336.969 224.39557 224.39557 46000 -13134.661 -13134.661 -13284.948 -13284.948 290.73992 290.73992 67392.003 67392.003 -601.4015 -601.4015 Loop time of 72.9636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.268 hours/ns, 13.705 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.743 | 72.743 | 72.743 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039113 | 0.039113 | 0.039113 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.22 Other | | 0.01833 | | | 0.03 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: 282404.0 ave 282404 max 282404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282404 Ave neighs/atom = 70.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813172299511, Press = -0.862157128605517 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 -13134.661 -13134.661 -13284.948 -13284.948 290.73992 290.73992 67392.003 67392.003 -601.4015 -601.4015 47000 -13127.923 -13127.923 -13280.3 -13280.3 294.78391 294.78391 67447.095 67447.095 -839.00686 -839.00686 Loop time of 73.1188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.311 hours/ns, 13.676 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.875 | 72.875 | 72.875 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.26 Other | | 0.01827 | | | 0.02 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: 282314.0 ave 282314 max 282314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282314 Ave neighs/atom = 70.578500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800372109705, Press = -0.388708021691871 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 -13127.923 -13127.923 -13280.3 -13280.3 294.78391 294.78391 67447.095 67447.095 -839.00686 -839.00686 48000 -13128.102 -13128.102 -13279.345 -13279.345 292.58949 292.58949 67469.897 67469.897 -1103.1455 -1103.1455 Loop time of 73.5759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.438 hours/ns, 13.591 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.335 | 73.335 | 73.335 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.25 Other | | 0.01834 | | | 0.02 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: 281324.0 ave 281324 max 281324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281324 Ave neighs/atom = 70.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818952521644, Press = 0.382676272996486 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 -13128.102 -13128.102 -13279.345 -13279.345 292.58949 292.58949 67469.897 67469.897 -1103.1455 -1103.1455 49000 -13127.659 -13127.659 -13281.062 -13281.062 296.76781 296.76781 67408.816 67408.816 -493.90047 -493.90047 Loop time of 73.3744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.382 hours/ns, 13.629 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.126 | 73.126 | 73.126 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17022 | 0.17022 | 0.17022 | 0.0 | 0.23 Other | | 0.03882 | | | 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: 281018.0 ave 281018 max 281018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281018 Ave neighs/atom = 70.254500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865201696055, Press = 1.16866659431543 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 -13127.659 -13127.659 -13281.062 -13281.062 296.76781 296.76781 67408.816 67408.816 -493.90047 -493.90047 50000 -13135.993 -13135.993 -13283.302 -13283.302 284.97914 284.97914 67280.012 67280.012 738.57446 738.57446 Loop time of 73.384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.384 hours/ns, 13.627 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.164 | 73.164 | 73.164 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.22 Other | | 0.01826 | | | 0.02 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: 281644.0 ave 281644 max 281644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281644 Ave neighs/atom = 70.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842473769433, Press = 0.555815102994321 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 -13135.993 -13135.993 -13283.302 -13283.302 284.97914 284.97914 67280.012 67280.012 738.57446 738.57446 51000 -13131.892 -13131.892 -13283.697 -13283.697 293.67725 293.67725 67286.298 67286.298 728.51139 728.51139 Loop time of 73.94 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.539 hours/ns, 13.524 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 | 73.699 | 73.699 | 73.699 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038585 | 0.038585 | 0.038585 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 0.25 Other | | 0.01849 | | | 0.03 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: 283200.0 ave 283200 max 283200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283200 Ave neighs/atom = 70.800000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843109348683, Press = -0.129854664634847 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 -13131.892 -13131.892 -13283.697 -13283.697 293.67725 293.67725 67286.298 67286.298 728.51139 728.51139 52000 -13124.178 -13124.178 -13278.179 -13278.179 297.9262 297.9262 67367.774 67367.774 121.73119 121.73119 Loop time of 72.8978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.249 hours/ns, 13.718 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 | 72.673 | 72.673 | 72.673 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038304 | 0.038304 | 0.038304 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.23 Other | | 0.01832 | | | 0.03 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: 283110.0 ave 283110 max 283110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283110 Ave neighs/atom = 70.777500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862520398356, Press = -0.597140873552002 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 -13124.178 -13124.178 -13278.179 -13278.179 297.9262 297.9262 67367.774 67367.774 121.73119 121.73119 53000 -13131.308 -13131.308 -13281.911 -13281.911 291.35316 291.35316 67390.081 67390.081 -372.7337 -372.7337 Loop time of 74.0207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.561 hours/ns, 13.510 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 | 73.799 | 73.799 | 73.799 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038585 | 0.038585 | 0.038585 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16411 | 0.16411 | 0.16411 | 0.0 | 0.22 Other | | 0.01846 | | | 0.02 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: 281832.0 ave 281832 max 281832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281832 Ave neighs/atom = 70.458000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903213694828, Press = -0.616046999552743 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 -13131.308 -13131.308 -13281.911 -13281.911 291.35316 291.35316 67390.081 67390.081 -372.7337 -372.7337 54000 -13126.043 -13126.043 -13278.88 -13278.88 295.67322 295.67322 67525.001 67525.001 -1607.3551 -1607.3551 Loop time of 72.438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.122 hours/ns, 13.805 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 | 72.208 | 72.208 | 72.208 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044726 | 0.044726 | 0.044726 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.23 Other | | 0.01822 | | | 0.03 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: 282042.0 ave 282042 max 282042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282042 Ave neighs/atom = 70.510500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927290419951, Press = -0.462426979473565 Setting up Verlet run ... Unit style : metal Current step : 54000 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 54000 -13126.043 -13126.043 -13278.88 -13278.88 295.67322 295.67322 67525.001 67525.001 -1607.3551 -1607.3551 55000 -13133.198 -13133.198 -13284.448 -13284.448 292.60329 292.60329 67448.553 67448.553 -1195.9209 -1195.9209 Loop time of 72.5947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.165 hours/ns, 13.775 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 | 72.377 | 72.377 | 72.377 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 0.22 Other | | 0.01829 | | | 0.03 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: 280442.0 ave 280442 max 280442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280442 Ave neighs/atom = 70.110500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941760191274, Press = 0.405035503153912 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 -13133.198 -13133.198 -13284.448 -13284.448 292.60329 292.60329 67448.553 67448.553 -1195.9209 -1195.9209 56000 -13129.173 -13129.173 -13282.638 -13282.638 296.88922 296.88922 67382.075 67382.075 -288.85835 -288.85835 Loop time of 73.5066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.419 hours/ns, 13.604 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.286 | 73.286 | 73.286 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038381 | 0.038381 | 0.038381 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16412 | 0.16412 | 0.16412 | 0.0 | 0.22 Other | | 0.01851 | | | 0.03 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: 281686.0 ave 281686 max 281686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281686 Ave neighs/atom = 70.421500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943615721074, Press = 0.406712326715957 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 -13129.173 -13129.173 -13282.638 -13282.638 296.88922 296.88922 67382.075 67382.075 -288.85835 -288.85835 57000 -13131.181 -13131.181 -13282.466 -13282.466 292.67023 292.67023 67344.109 67344.109 150.31169 150.31169 Loop time of 71.1248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.757 hours/ns, 14.060 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.886 | 70.886 | 70.886 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038133 | 0.038133 | 0.038133 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18228 | 0.18228 | 0.18228 | 0.0 | 0.26 Other | | 0.01834 | | | 0.03 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: 282272.0 ave 282272 max 282272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282272 Ave neighs/atom = 70.568000 Neighbor list builds = 0 Dangerous builds = 0 67359.4774324055 LAMMPS calculation completed .376053275340138 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 -13108.46 -13108.46 -13272.078 -13272.078 316.53005 316.53005 67381.7 67381.7 699.39596 699.39596 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 Loop time of 69.7819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.384 hours/ns, 14.330 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 | 69.56 | 69.56 | 69.56 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.23 Other | | 0.01845 | | | 0.03 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: 281468.0 ave 281468 max 281468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281468 Ave neighs/atom = 70.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.015651131729, Press = -1.17638703283267 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 Loop time of 69.0072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.169 hours/ns, 14.491 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 | 68.788 | 68.788 | 68.788 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.24 Other | | 0.01839 | | | 0.03 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: 279590.0 ave 279590 max 279590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279590 Ave neighs/atom = 69.897500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026925909442, Press = 0.774181902292249 Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 Loop time of 68.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.059 hours/ns, 14.575 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 | 68.391 | 68.391 | 68.391 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038251 | 0.038251 | 0.038251 | 0.0 | 0.06 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.16383 | 0.16383 | 0.16383 | 0.0 | 0.24 Other | | 0.01855 | | | 0.03 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: 280358.0 ave 280358 max 280358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280358 Ave neighs/atom = 70.089500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.006403583848, Press = 0.208044881142542 Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 Loop time of 69.4834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.301 hours/ns, 14.392 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 | 69.265 | 69.265 | 69.265 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.23 Other | | 0.01838 | | | 0.03 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: 281454.0 ave 281454 max 281454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281454 Ave neighs/atom = 70.363500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.988656249092, Press = -0.431096607249273 Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 62000 -13111.52 -13111.52 -13268.965 -13268.965 304.5884 304.5884 67476.859 67476.859 -403.83067 -403.83067 Loop time of 69.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.882 | 68.882 | 68.882 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040077 | 0.040077 | 0.040077put | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.23 Other | | 0.01869 | | | 0.03 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: 284264.0 ave 284264 max 284264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284264 Ave neighs/atom = 71.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895502497286, Press = 0.427453884430789 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 -13151.95 -13151.95 -13294.458 -13294.458 275.69115 275.69115 67280.07 67280.07 -69.197109 -69.197109 63000 -13152.522 -13152.522 -13292.781 -13292.781 271.33982 271.33982 67289.867 67289.867 -168.04115 -168.04115 Loop time of 67.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.86 | 66.86 | 66.86 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037315 | 0.037315 | 0.037315 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.24 Other | | 0.02114 | | | 0.03 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: 284016.0 ave 284016 max 284016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284016 Ave neighs/atom = 71.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866550329434, Press = 0.350821379966205 Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 -13152.522 -13152.522 -13292.781 -13292.781 271.33982 271.33982 67289.867 67289.867 -168.04115 -168.04115 64000 -13155.264 -13155.264 -13294.748 -13294.748 269.84024 269.84024 67294.016 67294.016 -323.49095 -323.49095 Loop time of 66.6591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.516 hours/ns, 15.002 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 | 66.446 | 66.446 | 66.446 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.24 Other | | 0.01826 | | | 0.03 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: 283294.0 ave 283294 max 283294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283294 Ave neighs/atom = 70.823500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858948313225, Press = 0.401563170823505 Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 -13155.264 -13155.264 -13294.748 -13294.748 269.84024 269.84024 67294.016 67294.016 -323.49095 -323.49095 65000 -13147.271 -13147.271 -13290.693 -13290.693 277.46026 277.46026 67383.24 67383.24 -992.10328 -992.10328 Loop time of 66.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.408 hours/ns, 15.090 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.058 | 66.058 | 66.058 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036718 | 0.036718 | 0.036718 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.24 Other | | 0.01805 | | | 0.03 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: 283514.0 ave 283514 max 283514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283514 Ave neighs/atom = 70.878500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885069958257, Press = 0.27663274852467 Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 -13147.271 -13147.271 -13290.693 -13290.693 277.46026 277.46026 67383.24 67383.24 -992.10328 -992.10328 66000 -13153.443 -13153.443 -13294.236 -13294.236 272.37494 272.37494 67368.383 67368.383 -1171.6496 -1171.6496 Loop time of 65.3446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.151 hours/ns, 15.303 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 | 65.133 | 65.133 | 65.133 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036888 | 0.036888 | 0.036888 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15695 | 0.15695 | 0.15695 | 0.0 | 0.24 Other | | 0.01821 | | | 0.03 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: 282632.0 ave 282632 max 282632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282632 Ave neighs/atom = 70.658000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899189641488, Press = 0.0302069732326712 Setting up Verlet run ... Unit style : metal Current step : 66000 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 66000 -13153.443 -13153.443 -13294.236 -13294.236 272.37494 272.37494 67368.383 67368.383 -1171.6496 -1171.6496 67000 -13149.112 -13149.112 -13289.477 -13289.477 271.54718 271.54718 67377.821 67377.821 -909.14935 -909.14935 Loop time of 66.0498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.347 hours/ns, 15.140 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.837 | 65.837 | 65.837 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036697 | 0.036697 | 0.036697 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.15772 | 0.15772 | 0.15772 | 0.0 | 0.24 Other | | 0.01818 | | | 0.03 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: 282760.0 ave 282760 max 282760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282760 Ave neighs/atom = 70.690000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927137805551, Press = -0.0779867923887995 Setting up Verlet run ... Unit style : metal Current step : 67000 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 67000 -13149.112 -13149.112 -13289.477 -13289.477 271.54718 271.54718 67377.821 67377.821 -909.14935 -909.14935 68000 -13151.74 -13151.74 -13291.659 -13291.659 270.68107 270.68107 67339.422 67339.422 -645.25123 -645.25123 Loop time of 66.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.455 hours/ns, 15.052 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 | 66.225 | 66.225 | 66.225 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036817 | 0.036817 | 0.036817 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.24 Other | | 0.01837 | | | 0.03 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: 282330.0 ave 282330 max 282330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282330 Ave neighs/atom = 70.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914875551345, Press = 0.0305841151274671 Setting up Verlet run ... Unit style : metal Current step : 68000 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 68000 -13151.74 -13151.74 -13291.659 -13291.659 270.68107 270.68107 67339.422 67339.422 -645.25123 -645.25123 69000 -13156.427 -13156.427 -13296.146 -13296.146 270.29688 270.29688 67297.133 67297.133 -483.09354 -483.09354 Loop time of 66.3878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.441 hours/ns, 15.063 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 | 66.175 | 66.175 | 66.175 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.24 Other | | 0.01825 | | | 0.03 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: 283058.0 ave 283058 max 283058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283058 Ave neighs/atom = 70.764500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907386614281, Press = -0.0354834512997623 Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 -13156.427 -13156.427 -13296.146 -13296.146 270.29688 270.29688 67297.133 67297.133 -483.09354 -483.09354 70000 -13152.37 -13152.37 -13292.025 -13292.025 270.17233 270.17233 67289.378 67289.378 -88.884326 -88.884326 Loop time of 65.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.235 hours/ns, 15.234 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 | 65.434 | 65.434 | 65.434 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036661 | 0.036661 | 0.036661 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.24 Other | | 0.01793 | | | 0.03 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: 283796.0 ave 283796 max 283796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283796 Ave neighs/atom = 70.949000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879972686605, Press = 0.0698662988410303 Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 -13152.37 -13152.37 -13292.025 -13292.025 270.17233 270.17233 67289.378 67289.378 -88.884326 -88.884326 71000 -13151.624 -13151.624 -13293.413 -13293.413 274.299 274.299 67281.036 67281.036 -64.797854 -64.797854 Loop time of 65.862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.295 hours/ns, 15.183 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 | 65.649 | 65.649 | 65.649 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039256 | 0.039256 | 0.039256 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.24 Other | | 0.01804 | | | 0.03 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: 283584.0 ave 283584 max 283584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283584 Ave neighs/atom = 70.896000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871734528281, Press = 0.00780406467404476 Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 -13151.624 -13151.624 -13293.413 -13293.413 274.299 274.299 67281.036 67281.036 -64.797854 -64.797854 72000 -13153.411 -13153.411 -13292.399 -13292.399 268.88149 268.88149 67261.687 67261.687 193.49672 193.49672 Loop time of 66.429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.452 hours/ns, 15.054 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 | 66.216 | 66.216 | 66.216 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15741 | 0.15741 | 0.15741 | 0.0 | 0.24 Other | | 0.01825 | | | 0.03 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: 283490.0 ave 283490 max 283490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283490 Ave neighs/atom = 70.872500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846665406277, Press = 0.234265524114204 Setting up Verlet run ... Unit style : metal Current step : 72000 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 72000 -13153.411 -13153.411 -13292.399 -13292.399 268.88149 268.88149 67261.687 67261.687 193.49672 193.49672 73000 -13154.25 -13154.25 -13295.575 -13295.575 273.40381 273.40381 67218.96 67218.96 521.72848 521.72848 Loop time of 65.7101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.253 hours/ns, 15.218 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 | 65.498 | 65.498 | 65.498 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036671 | 0.036671 | 0.036671 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1568 | 0.1568 | 0.1568 | 0.0 | 0.24 Other | | 0.01827 | | | 0.03 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: 283666.0 ave 283666 max 283666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283666 Ave neighs/atom = 70.916500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849948843125, Press = 0.428338523549702 Setting up Verlet run ... Unit style : metal Current step : 73000 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 73000 -13154.25 -13154.25 -13295.575 -13295.575 273.40381 273.40381 67218.96 67218.96 521.72848 521.72848 74000 -13154.866 -13154.866 -13296.253 -13296.253 273.52188 273.52188 67202.122 67202.122 594.90265 594.90265 Loop time of 66.7401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.539 hours/ns, 14.984 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 | 66.527 | 66.527 | 66.527 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036833 | 0.036833 | 0.036833 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.24 Other | | 0.01823 | | | 0.03 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: 284546.0 ave 284546 max 284546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284546 Ave neighs/atom = 71.136500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85081172145, Press = 0.733340779527945 Setting up Verlet run ... Unit style : metal Current step : 74000 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 74000 -13154.866 -13154.866 -13296.253 -13296.253 273.52188 273.52188 67202.122 67202.122 594.90265 594.90265 75000 -13150.976 -13150.976 -13292.164 -13292.164 273.13806 273.13806 67268.298 67268.298 150.90788 150.90788 Loop time of 66.4036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.445 hours/ns, 15.059 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 | 66.191 | 66.191 | 66.191 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037066 | 0.037066 | 0.037066 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.24 Other | | 0.01822 | | | 0.03 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: 284386.0 ave 284386 max 284386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284386 Ave neighs/atom = 71.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855547334292, Press = 0.645863040447548 Setting up Verlet run ... Unit style : metal Current step : 75000 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 75000 -13150.976 -13150.976 -13292.164 -13292.164 273.13806 273.13806 67268.298 67268.298 150.90788 150.90788 76000 -13151.918 -13151.918 -13290.855 -13290.855 268.78336 268.78336 67290.515 67290.515 -5.9597351 -5.9597351 Loop time of 66.6384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.511 hours/ns, 15.006 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 | 66.426 | 66.426 | 66.426 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15746 | 0.15746 | 0.15746 | 0.0 | 0.24 Other | | 0.01816 | | | 0.03 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: 283682.0 ave 283682 max 283682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283682 Ave neighs/atom = 70.920500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856463466915, Press = 0.609010418684856 Setting up Verlet run ... Unit style : metal Current step : 76000 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 76000 -13151.918 -13151.918 -13290.855 -13290.855 268.78336 268.78336 67290.515 67290.515 -5.9597351 -5.9597351 77000 -13151.269 -13151.269 -13294.263 -13294.263 276.63011 276.63011 67307.749 67307.749 -429.83672 -429.83672 Loop time of 66.0795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.133 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 | 65.867 | 65.867 | 65.867 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036756 | 0.036756 | 0.036756 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.24 Other | | 0.01828 | | | 0.03 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: 283252.0 ave 283252 max 283252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283252 Ave neighs/atom = 70.813000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879331463447, Press = 0.310805845935255 Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 -13151.269 -13151.269 -13294.263 -13294.263 276.63011 276.63011 67307.749 67307.749 -429.83672 -429.83672 78000 -13154.682 -13154.682 -13294.131 -13294.131 269.77301 269.77301 67283.483 67283.483 -184.34897 -184.34897 Loop time of 65.6874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.247 hours/ns, 15.224 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 | 65.475 | 65.475 | 65.475 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036903 | 0.036903 | 0.036903 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 0.24 Other | | 0.01819 | | | 0.03 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: 283740.0 ave 283740 max 283740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283740 Ave neighs/atom = 70.935000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899317933433, Press = 0.140731989578391 Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 -13154.682 -13154.682 -13294.131 -13294.131 269.77301 269.77301 67283.483 67283.483 -184.34897 -184.34897 79000 -13145.96 -13145.96 -13290.043 -13290.043 278.73837 278.73837 67334.104 67334.104 -389.1215 -389.1215 Loop time of 65.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.167 hours/ns, 15.290 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 | 65.19 | 65.19 | 65.19 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036378 | 0.036378 | 0.036378 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15573 | 0.15573 | 0.15573 | 0.0 | 0.24 Other | | 0.01803 | | | 0.03 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: 283488.0 ave 283488 max 283488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283488 Ave neighs/atom = 70.872000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909359642578, Press = 0.162149024365378 Setting up Verlet run ... Unit style : metal Current step : 79000 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 79000 -13145.96 -13145.96 -13290.043 -13290.043 278.73837 278.73837 67334.104 67334.104 -389.1215 -389.1215 80000 -13153.237 -13153.237 -13293.202 -13293.202 270.77132 270.77132 67289.838 67289.838 -166.23642 -166.23642 Loop time of 66.4886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.469 hours/ns, 15.040 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 | 66.273 | 66.273 | 66.273 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15741 | 0.15741 | 0.15741 | 0.0 | 0.24 Other | | 0.01825 | | | 0.03 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: 282982.0 ave 282982 max 282982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282982 Ave neighs/atom = 70.745500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932049115105, Press = 0.149611240110473 Setting up Verlet run ... Unit style : metal Current step : 80000 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 80000 -13153.237 -13153.237 -13293.202 -13293.202 270.77132 270.77132 67289.838 67289.838 -166.23642 -166.23642 81000 -13147.642 -13147.642 -13289.292 -13289.292 274.03106 274.03106 67334.189 67334.189 -348.43308 -348.43308 Loop time of 66.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.554 hours/ns, 14.971 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 | 66.581 | 66.581 | 66.581 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037038 | 0.037038 | 0.037038 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15822 | 0.15822 | 0.15822 | 0.0 | 0.24 Other | | 0.01813 | | | 0.03 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: 283632.0 ave 283632 max 283632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283632 Ave neighs/atom = 70.908000 Neighbor list builds = 0 Dangerous builds = 0 67274.1581611292 LAMMPS calculation completed