LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.030000 33.030000 33.030000) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 36035.0999600026 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16109.42 -16109.42 -16180 -16180 273.15 273.15 36035.1 36035.1 2092.0159 2092.0159 1000 -16040.03 -16040.03 -16113.748 -16113.748 285.29598 285.29598 36206.367 36206.367 3389.3446 3389.3446 Loop time of 42.8421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.901 hours/ns, 23.342 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.641 | 42.641 | 42.641 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064962 | 0.064962 | 0.064962 | 0.0 | 0.15 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.29 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16040.03 -16040.03 -16113.748 -16113.748 285.29598 285.29598 36206.367 36206.367 3389.3446 3389.3446 2000 -16038.348 -16038.348 -16109.046 -16109.046 273.6083 273.6083 36294.062 36294.062 -422.87984 -422.87984 Loop time of 42.4158 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.576 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 | 42.24 | 42.24 | 42.24 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.32 Other | | 0.01302 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293.00 ave 4293 max 4293 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: 265226.0 ave 265226 max 265226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265226 Ave neighs/atom = 132.61300 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16038.348 -16038.348 -16109.046 -16109.046 273.6083 273.6083 36294.062 36294.062 -422.87984 -422.87984 3000 -16042.909 -16042.909 -16109.464 -16109.464 257.57393 257.57393 36302.019 36302.019 -787.59291 -787.59291 Loop time of 42.5022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.528 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.306 | 42.306 | 42.306 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086121 | 0.086121 | 0.086121 | 0.0 | 0.20 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.099211 | 0.099211 | 0.099211 | 0.0 | 0.23 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284.00 ave 4284 max 4284 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: 264174.0 ave 264174 max 264174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264174 Ave neighs/atom = 132.08700 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16042.909 -16042.909 -16109.464 -16109.464 257.57393 257.57393 36302.019 36302.019 -787.59291 -787.59291 4000 -16041.187 -16041.187 -16111.011 -16111.011 270.22361 270.22361 36280.974 36280.974 -33.062923 -33.062923 Loop time of 43.4462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.068 hours/ns, 23.017 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.327 | 43.327 | 43.327 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02558 | 0.02558 | 0.02558 | 0.0 | 0.06 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.082881 | 0.082881 | 0.082881 | 0.0 | 0.19 Other | | 0.01062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 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: 263708.0 ave 263708 max 263708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263708 Ave neighs/atom = 131.85400 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16041.187 -16041.187 -16111.011 -16111.011 270.2237 241.05737 36279.004 36279.004 -966.96604 -966.96604 5000 -16048.613 -16048.613 -16113.771 -16113.771 252.16901 252.16901 36270.987 36270.987 -244.12093 -244.12093 Loop time of 44.708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.933 ns/day, 12.419 hours/ns, 22.367 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.566 | 44.566 | 44.566 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10482 | 0.10482 | 0.10482 | 0.0 | 0.23 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 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: 264524.0 ave 264524 max 264524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264524 Ave neighs/atom = 132.26200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.36335105127, Press = 69.1030698576062 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16048.613 -16048.613 -16113.771 -16113.771 252.16901 252.16901 36270.987 36270.987 -244.12093 -244.12093 6000 -16052.222 -16052.222 -16116.569 -16116.569 249.03158 249.03158 36238.383 36238.383 1172.9558 1172.9558 Loop time of 41.6734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.576 hours/ns, 23.996 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.486 | 41.486 | 41.486 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026342 | 0.026342 | 0.026342 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.31 Other | | 0.03097 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286.00 ave 4286 max 4286 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: 264670.0 ave 264670 max 264670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264670 Ave neighs/atom = 132.33500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889537514029, Press = -33.451544655193 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16052.222 -16052.222 -16116.569 -16116.569 249.03158 249.03158 36238.383 36238.383 1172.9558 1172.9558 7000 -16048.879 -16048.879 -16115.475 -16115.475 257.73567 257.73567 36280.716 36280.716 -980.5073 -980.5073 Loop time of 42.6733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.434 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 | 41.193 | 41.193 | 41.193 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.088488 | 0.088488 | 0.088488 | 0.0 | 0.21 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245.00 ave 4245 max 4245 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: 263966.0 ave 263966 max 263966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263966 Ave neighs/atom = 131.98300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936086714624, Press = -25.6225842975612 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16038.523 -16038.523 -16109.397 -16109.397 274.2883 274.2883 36270.806 36270.806 939.3509 939.3509 8000 -16040.852 -16040.852 -16110.795 -16110.795 270.68587 270.68587 36272.21 36272.21 352.86312 352.86312 Loop time of 43.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.196 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.907 | 42.907 | 42.907 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075729 | 0.075729 | 0.075729 | 0.0 | 0.18 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.25 Other | | 0.02101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 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: 264398.0 ave 264398 max 264398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264398 Ave neighs/atom = 132.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474149085368, Press = -6.74413209252245 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16040.852 -16040.852 -16110.795 -16110.795 270.68587 270.68587 36272.21 36272.21 352.86312 352.86312 9000 -16041.341 -16041.341 -16110.863 -16110.863 269.05757 269.05757 36301.619 36301.619 -1066.8791 -1066.8791 Loop time of 42.0241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.673 hours/ns, 23.796 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.851 | 41.851 | 41.851 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13083 | 0.13083 | 0.13083 | 0.0 | 0.31 Other | | 0.01689 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226.00 ave 4226 max 4226 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: 264338.0 ave 264338 max 264338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264338 Ave neighs/atom = 132.16900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.742656901912, Press = -9.16901733154516 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16041.341 -16041.341 -16110.863 -16110.863 269.05757 269.05757 36301.619 36301.619 -1066.8791 -1066.8791 10000 -16040.956 -16040.956 -16112.506 -16112.506 276.90354 276.90354 36263.023 36263.023 557.1075 557.1075 Loop time of 44.0287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.882 | 43.882 | 43.882 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 0.06 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.25 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 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: 264232.0 ave 264232 max 264232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264232 Ave neighs/atom = 132.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574323944236, Press = -12.6374990378537 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16040.956 -16040.956 -16112.506 -16112.506 276.90354 276.90354 36263.023 36263.023 557.1075 557.1075 11000 -16041.39 -16041.39 -16110.875 -16110.875 268.91483 268.91483 36237.043 36237.043 2290.7845 2290.7845 Loop time of 39.5205 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.978 hours/ns, 25.303 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.256 | 39.256 | 39.256 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045863 | 0.045863 | 0.045863 | 0.0 | 0.12 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.18815 | 0.18815 | 0.18815 | 0.0 | 0.48 Other | | 0.03078 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 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: 264512.0 ave 264512 max 264512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264512 Ave neighs/atom = 132.25600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.880177456963, Press = -0.713457112400003 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16041.39 -16041.39 -16110.875 -16110.875 268.91483 268.91483 36237.043 36237.043 2290.7845 2290.7845 12000 -16039.288 -16039.288 -16110.163 -16110.163 274.29476 274.29476 36304.247 36304.247 -1226.5875 -1226.5875 Loop time of 42.6848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.857 hours/ns, 23.428 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.551 | 42.551 | 42.551 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.097003 | 0.097003 | 0.097003 | 0.0 | 0.23 Other | | 0.01097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 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: 264730.0 ave 264730 max 264730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264730 Ave neighs/atom = 132.36500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.669604989212, Press = -3.10731472022621 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16039.288 -16039.288 -16110.163 -16110.163 274.29476 274.29476 36304.247 36304.247 -1226.5875 -1226.5875 13000 -16043.133 -16043.133 -16113.057 -16113.057 270.6137 270.6137 36268.485 36268.485 220.60483 220.60483 Loop time of 42.9357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.012 ns/day, 11.927 hours/ns, 23.291 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.756 | 42.756 | 42.756 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026234 | 0.026234 | 0.026234 | 0.0 | 0.06 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.33 Other | | 0.01149 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 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: 264110.0 ave 264110 max 264110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264110 Ave neighs/atom = 132.05500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306353405209, Press = -3.44799915725515 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16043.133 -16043.133 -16113.057 -16113.057 270.6137 270.6137 36268.485 36268.485 220.60483 220.60483 14000 -16038.354 -16038.354 -16110.839 -16110.839 280.52324 280.52324 36283.655 36283.655 -110.34861 -110.34861 Loop time of 41.7461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.070 ns/day, 11.596 hours/ns, 23.954 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.58 | 41.58 | 41.58 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.31 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4244.00 ave 4244 max 4244 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: 264614.0 ave 264614 max 264614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264614 Ave neighs/atom = 132.30700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.286298393583, Press = -2.69240660488412 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16038.354 -16038.354 -16110.839 -16110.839 280.52324 280.52324 36283.655 36283.655 -110.34861 -110.34861 15000 -16040.881 -16040.881 -16111.168 -16111.168 272.01744 272.01744 36284.243 36284.243 -181.50102 -181.50102 Loop time of 38.9353 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.684 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.762 | 38.762 | 38.762 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.11872 | 0.11872 | 0.11872 | 0.0 | 0.30 Other | | 0.029 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 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: 264006.0 ave 264006 max 264006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264006 Ave neighs/atom = 132.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318385780068, Press = 7.2481641300609 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16040.881 -16040.881 -16111.168 -16111.168 272.01744 272.01744 36284.243 36284.243 -181.50102 -181.50102 16000 -16041.967 -16041.967 -16111.529 -16111.529 269.21226 269.21226 36291.669 36291.669 -669.51642 -669.51642 Loop time of 44.5819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.938 ns/day, 12.384 hours/ns, 22.431 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.413 | 44.413 | 44.413 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028925 | 0.028925 | 0.028925 | 0.0 | 0.06 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.24 Other | | 0.03093 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 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: 264222.0 ave 264222 max 264222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264222 Ave neighs/atom = 132.11100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345218974684, Press = -3.44501445975653 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16041.967 -16041.967 -16111.529 -16111.529 269.21226 269.21226 36291.669 36291.669 -669.51642 -669.51642 17000 -16038.699 -16038.699 -16110.162 -16110.162 276.56573 276.56573 36275.336 36275.336 463.94688 463.94688 Loop time of 41.2993 on 1 procs for 1000 steps with 2000 atoms Performance: 2.092 ns/day, 11.472 hours/ns, 24.214 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.155 | 41.155 | 41.155 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.26 Other | | 0.0108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 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: 264376.0 ave 264376 max 264376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264376 Ave neighs/atom = 132.18800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466479528264, Press = -3.75485255857252 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16038.699 -16038.699 -16110.162 -16110.162 276.56573 276.56573 36275.336 36275.336 463.94688 463.94688 18000 -16040.777 -16040.777 -16110.396 -16110.396 269.435 269.435 36284.283 36284.283 -125.69099 -125.69099 Loop time of 41.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.27 Other | | 0.01101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289.00 ave 4289 max 4289 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: 264138.0 ave 264138 max 264138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264138 Ave neighs/atom = 132.06900 Neighbor list builds = 0 Dangerous builds = 0 fla = 252.858524427868, Press = -0.828887003469911 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16047.776 -16047.776 -16116.243 -16116.243 264.97686 264.97686 36304.235 36304.235 -2016.2345 -2016.2345 19000 -16050.619 -16050.619 -16116.479 -16116.479 254.88686 254.88686 36265.569 36265.569 -348.23463 -348.23463 Loop time of 40.8562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.349 hours/ns, 24.476 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.731 | 40.731 | 40.731 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.08805 | 0.08805 | 0.08805 | 0.0 | 0.22 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 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: 264544.0 ave 264544 max 264544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264544 Ave neighs/atom = 132.27200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935543533195, Press = 4.08108109778265 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16050.619 -16050.619 -16116.479 -16116.479 254.88686 254.88686 36265.569 36265.569 -348.23463 -348.23463 20000 -16051.919 -16051.919 -16117.325 -16117.325 253.12656 253.12656 36247.196 36247.196 409.77096 409.77096 Loop time of 44.1085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.252 hours/ns, 22.671 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.981 | 43.981 | 43.981 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026472 | 0.026472 | 0.026472 | 0.0 | 0.06 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.089873 | 0.089873 | 0.089873 | 0.0 | 0.20 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 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: 265020.0 ave 265020 max 265020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265020 Ave neighs/atom = 132.51000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836333368805, Press = 0.894167647780185 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16051.919 -16051.919 -16117.325 -16117.325 253.12656 253.12656 36247.196 36247.196 409.77096 409.77096 21000 -16052.01 -16052.01 -16117.601 -16117.601 253.84164 253.84164 36244.899 36244.899 545.8089 545.8089 Loop time of 43.7818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.162 hours/ns, 22.841 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.575 | 43.575 | 43.575 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026228 | 0.026228 | 0.026228 | 0.0 | 0.06 Output | 5.66e-05 | 5.66e-05 | 5.66e-05 | 0.0 | 0.00 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 0.30 Other | | 0.05114 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232.00 ave 4232 max 4232 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: 265296.0 ave 265296 max 265296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265296 Ave neighs/atom = 132.64800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815783865099, Press = -2.42217673809911 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16052.01 -16052.01 -16117.601 -16117.601 253.84164 253.84164 36244.899 36244.899 545.8089 545.8089 22000 -16051.729 -16051.729 -16117.095 -16117.095 252.97342 252.97342 36266.031 36266.031 -560.79614 -560.79614 Loop time of 37.9031 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.529 hours/ns, 26.383 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.738 | 37.738 | 37.738 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.07 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.34 Other | | 0.01079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 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: 265160.0 ave 265160 max 265160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265160 Ave neighs/atom = 132.58000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816609443872, Press = 0.45571434546173 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16051.729 -16051.729 -16117.095 -16117.095 252.97342 252.97342 36266.031 36266.031 -560.79614 -560.79614 23000 -16047.907 -16047.907 -16115.985 -16115.985 263.4694 263.4694 36271.887 36271.887 -527.05339 -527.05339 Loop time of 37.5017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.417 hours/ns, 26.665 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.292 | 37.292 | 37.292 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Com00 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.30 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 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: 264388.0 ave 264388 max 264388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264388 Ave neighs/atom = 132.19400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421314929288, Press = -2.01887042718691 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16039.413 -16039.413 -16110.884 -16110.884 276.59788 276.59788 36318.295 36318.295 -1890.9652 -1890.9652 24000 -16043.265 -16043.265 -16112.81 -16112.81 269.14397 269.14397 36269.002 36269.002 226.5953 226.5953 Loop time of 37.2543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.843 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.048 | 37.048 | 37.048 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066566 | 0.066566 | 0.066566 | 0.0 | 0.18 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.35 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240.00 ave 4240 max 4240 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: 263906.0 ave 263906 max 263906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263906 Ave neighs/atom = 131.95300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365921433729, Press = 0.142930901363975 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16043.265 -16043.265 -16112.81 -16112.81 269.14397 269.14397 36269.002 36269.002 226.5953 226.5953 25000 -16040.401 -16040.401 -16111.487 -16111.487 275.10916 275.10916 36280.002 36280.002 -38.755428 -38.755428 Loop time of 32.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.161 hours/ns, 30.322 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 | 32.837 | 32.837 | 32.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.32 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283.00 ave 4283 max 4283 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: 264580.0 ave 264580 max 264580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264580 Ave neighs/atom = 132.29000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354891868675, Press = -1.98950994018716 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16040.401 -16040.401 -16111.487 -16111.487 275.10916 275.10916 36280.002 36280.002 -38.755428 -38.755428 26000 -16040.136 -16040.136 -16112.147 -16112.147 278.69022 278.69022 36226.804 36226.804 2736.3773 2736.3773 Loop time of 33.6683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.566 ns/day, 9.352 hours/ns, 29.702 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.542 | 33.542 | 33.542 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025995 | 0.025995 | 0.025995 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089519 | 0.089519 | 0.089519 | 0.0 | 0.27 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284.00 ave 4284 max 4284 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: 264356.0 ave 264356 max 264356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264356 Ave neighs/atom = 132.17800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384743205716, Press = -0.704841568616645 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16040.136 -16040.136 -16112.147 -16112.147 278.69022 278.69022 36226.804 36226.804 2736.3773 2736.3773 27000 -16040.2 -16040.2 -16111.303 -16111.303 275.17768 275.17768 36307.505 36307.505 -1460.3119 -1460.3119 Loop time of 36.2719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.076 hours/ns, 27.570 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.107 | 36.107 | 36.107 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045945 | 0.045945 | 0.045945 | 0.0 | 0.13 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.30 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 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: 264984.0 ave 264984 max 264984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264984 Ave neighs/atom = 132.49200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428296723718, Press = -1.09261084369179 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16040.2 -16040.2 -16111.303 -16111.303 275.17768 275.17768 36307.505 36307.505 -1460.3119 -1460.3119 28000 -16040.973 -16040.973 -16110.637 -16110.637 269.60674 269.60674 36215.735 36215.735 3419.946 3419.946 Loop time of 49.644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.740 ns/day, 13.790 hours/ns, 20.143 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.498 | 49.498 | 49.498 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.22 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 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: 263826.0 ave 263826 max 263826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263826 Ave neighs/atom = 131.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315849142464, Press = -1.96240141902851 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16040.973 -16040.973 -16110.637 -16110.637 269.60674 269.60674 36215.735 36215.735 3419.946 3419.946 29000 -16040.841 -16040.841 -16112.607 -16112.607 277.74264 277.74264 36279.766 36279.766 -137.63776 -137.63776 Loop time of 48.1407 on 1 procs for 1000 steps with 2000 atoms Performance: 1.795 ns/day, 13.372 hours/ns, 20.772 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.874 | 47.874 | 47.874 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.22 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.27 Other | | 0.031 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 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: 264872.0 ave 264872 max 264872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264872 Ave neighs/atom = 132.43600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322292060903, Press = -1.02422192444104 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16040.841 -16040.841 -16112.607 -16112.607 277.74264 277.74264 36279.766 36279.766 -137.63776 -137.63776 30000 -16040.026 -16040.026 -16110.398 -16110.398 272.34555 272.34555 36254.838 36254.838 1474.6217 1474.6217 Loop time of 48.8308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.564 hours/ns, 20.479 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.575 | 48.575 | 48.575 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076298 | 0.076298 | 0.076298 | 0.0 | 0.16 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.16885 | 0.16885 | 0.16885 | 0.0 | 0.35 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 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: 264304.0 ave 264304 max 264304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264304 Ave neighs/atom = 132.15200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218714936792, Press = -1.31980685461498 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16040.026 -16040.026 -16110.398 -16110.398 272.34555 272.34555 36254.838 36254.838 1474.6217 1474.6217 31000 -16043.471 -16043.471 -16112.444 -16112.444 266.93276 266.93276 36255.235 36255.235 1187.6231 1187.6231 Loop time of 44.9654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.921 ns/day, 12.490 hours/ns, 22.239 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.761 | 44.761 | 44.761 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.37 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 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: 264264.0 ave 264264 max 264264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264264 Ave neighs/atom = 132.13200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.169247111043, Press = -1.03136159432064 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16043.471 -16043.471 -16112.444 -16112.444 266.93276 266.93276 36255.235 36255.235 1187.6231 1187.6231 32000 -16042.049 -16042.049 -16112.711 -16112.711 273.46569 273.46569 36273.113 36273.113 120.00679 120.00679 Loop time of 45.6722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.547 | 45.547 | 45.547 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 0.06 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.08803 | 0.08803 | 0.08803 | 0.0 | 0.19 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285.00 ave 4285 max 4285 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: 264524.0 ave 264524 max 264524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264524 Ave neighs/atom = 132.26200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.173730264813, Press = 1.43108723434208 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16042.049 -16042.049 -16112.711 -16112.711 273.46569 273.46569 36273.113 36273.113 120.00679 120.00679 33000 -16039.099 -16039.099 -16111.074 -16111.074 278.55075 278.55075 36349.448 36349.448 -3769.1156 -3769.1156 Loop time of 43.6134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.981 ns/day, 12.115 hours/ns, 22.929 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.431 | 43.431 | 43.431 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045973 | 0.045973 | 0.045973 | 0.0 | 0.11 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.29 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4301.00 ave 4301 max 4301 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: 264452.0 ave 264452 max 264452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264452 Ave neighs/atom = 132.22600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189159614803, Press = -2.10844683094835 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16039.099 -16039.099 -16111.074 -16111.074 278.55075 278.55075 36349.448 36349.448 -3769.1156 -3769.1156 34000 -16039.361 -16039.361 -16108.509 -16108.509 267.60985 267.60985 36264.565 36264.565 1239.6769 1239.6769 Loop time of 45.8819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.883 ns/day, 12.745 hours/ns, 21.795 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.674 | 45.674 | 45.674 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046356 | 0.046356 | 0.046356 | 0.0 | 0.10 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.33 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 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: 263444.0 ave 263444 max 263444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263444 Ave neighs/atom = 131.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183608898947, Press = -0.69221182718778 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16039.361 -16039.361 -16108.509 -16108.509 267.60985 267.60985 36264.565 36264.565 1239.6769 1239.6769 35000 -16045.036 -16045.036 -16112.605 -16112.605 261.49673 261.49673 36282.039 36282.039 -323.41065 -323.41065 Loop time of 43.2489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.998 ns/day, 12.014 hours/ns, 23.122 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.092 | 43.092 | 43.092 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056557 | 0.056557 | 0.056557 | 0.0 | 0.13 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089363 | 0.089363 | 0.089363 | 0.0 | 0.21 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 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: 264402.0 ave 264402 max 264402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264402 Ave neighs/atom = 132.20100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.138386511901, Press = -0.437286948335133 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16045.036 -16045.036 -16112.605 -16112.605 261.49673 261.49673 36282.039 36282.039 -323.41065 -323.41065 36000 -16039.037 -16039.037 -16111.206 -16111.206 279.30367 279.30367 36331.743 36331.743 -2661.2516 -2661.2516 Loop time of 42.2791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.744 hours/ns, 23.652 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.107 | 42.107 | 42.107 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.32 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 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: 264442.0 ave 264442 max 264442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264442 Ave neighs/atom = 132.22100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128070966503, Press = -1.85377015797366 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16039.037 -16039.037 -16111.206 -16111.206 279.30367 279.30367 36331.743 36331.743 -2661.2516 -2661.2516 37000 -16040.554 -16040.554 -16110.233 -16110.233 269.66563 269.66563 36280.136 36280.136 114.59462 114.59462 Loop time of 41.4019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.087 ns/day, 11.501 hours/ns, 24.153 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.222 | 41.222 | 41.222 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.31 Other | | 0.02442 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 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: 263702.0 ave 263702 max 263702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263702 Ave neighs/atom = 131.85100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117945240207, Press = -0.6086859659778 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16040.554 -16040.554 -16110.233 -16110.233 269.66563 269.66563 36280.136 36280.136 114.59462 114.59462 38000 -16042.234 -16042.234 -16112.778 -16112.778 273.01529 273.01529 36285.834 36285.834 -416.11992 -416.11992 Loop time of 41.2761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.466 hours/ns, 24.227 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.088 | 41.088 | 41.088 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 0.07 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.36 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 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: 264276.0 ave 264276 max 264276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264276 Ave neighs/atom = 132.13800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.136347064617, Press = -0.982157627363174 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16042.234 -16042.234 -16112.778 -16112.778 273.01529 273.01529 36285.834 36285.834 -416.11992 -416.11992 39000 -16037.709 -16037.709 -16109.631 -16109.631 278.34484 278.34484 36270.71 36270.71 670.15999 670.15999 Loop time of 46.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.441 | 46.441 | 46.441 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.25 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 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: 264382.0 ave 264382 max 264382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264382 Ave neighs/atom = 132.19100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108670424966, Press = 0.411518714750352 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16037.709 -16037.709 -16109.631 -16109.631 278.34484 278.34484 36270.71 36270.71 670.15999 670.15999 40000 -16041.43 -16041.43 -16113.09 -16113.09 277.32938 277.32938 36303.348 36303.348 -1573.5953 -1573.5953 Loop time of 42.3603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.767 hours/ns, 23.607 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.234 | 42.234 | 42.234 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089276 | 0.089276 | 0.089276 | 0.0 | 0.21 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 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: 264144.0 ave 264144 max 264144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264144 Ave neighs/atom = 132.07200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.15235601586, Press = -1.73765710777653 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16041.43 -16041.43 -16113.09 -16113.09 277.32938 277.32938 36303.348 36303.348 -1573.5953 -1573.5953 41000 -16039.396 -16039.396 -16110.961 -16110.961 276.96718 276.96718 36242.259 36242.259 2147.1219 2147.1219 Loop time of 45.7146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.890 ns/day, 12.698 hours/ns, 21.875 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.517 | 45.517 | 45.517 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.33 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4235.00 ave 4235 max 4235 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: 264372.0 ave 264372 max 264372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264372 Ave neighsbuilds = 0 Dangerous builds = 0 flag: Temp = 293.189623650171, Press = 2.84661882647196 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16034.32 -16034.32 -16107.984 -16107.984 285.08627 285.08627 36302.605 36302.605 -410.05346 -410.05346 42000 -16030.018 -16030.018 -16106.963 -16106.963 297.78467 297.78467 36309.403 36309.403 -659.70453 -659.70453 Loop time of 45.5013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.977 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.352 | 45.352 | 45.352 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032627 | 0.032627 | 0.032627 | 0.0 | 0.07 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.23 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 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: 263706.0 ave 263706 max 263706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263706 Ave neighs/atom = 131.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169632947086, Press = 2.24790085074622 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16030.018 -16030.018 -16106.963 -16106.963 297.78467 297.78467 36309.403 36309.403 -659.70453 -659.70453 43000 -16031.812 -16031.812 -16107.445 -16107.445 292.70687 292.70687 36283.394 36283.394 533.21779 533.21779 Loop time of 44.3981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.333 hours/ns, 22.524 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.161 | 44.161 | 44.161 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057551 | 0.057551 | 0.057551 | 0.0 | 0.13 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.1686 | 0.1686 | 0.1686 | 0.0 | 0.38 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289.00 ave 4289 max 4289 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: 263586.0 ave 263586 max 263586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263586 Ave neighs/atom = 131.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186056443689, Press = 0.607969435049718 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16031.812 -16031.812 -16107.445 -16107.445 292.70687 292.70687 36283.394 36283.394 533.21779 533.21779 44000 -16033.42 -16033.4 44000 -16023.021 -16023.021 -16102.952 -16102.952 309.34283 309.34283 36311.056 36311.056 232.57814 232.57814 Loop time of 43.8498 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.805 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 | 43.678 | 43.678 | 43.678 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028159 | 0.028159 | 0.028159 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.30 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 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: 262924.0 ave 262924 max 262924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262924 Ave neighs/atom = 131.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.777884843344, Press = 0.483631425046034 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16023.021 -16023.021 -16102.952 -16102.952 309.34283 309.34283 36311.056 36311.056 232.57814 232.57814 45000 -16022.194 -16022.194 -16102.225 -16102.225 309.72761 309.72761 36310.021 36310.021 176.28908 176.28908 Loop time of 45.9025 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.751 hours/ns, 21.785 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.718 | 45.718 | 45.718 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026494 | 0.026494 | 0.026494 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.23 Other | | 0.05082 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270.00 ave 4270 max 4270 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: 263338.0 ave 263338 max 263338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263338 Ave neighs/atom = 131.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.751753290011, Press = 0.0610756870088689 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16022.194 -16022.194 -16102.225 -16102.225 309.72761 309.72761 36310.021 36310.021 176.28908 176.28908 46000 -16020.775 -16020.775 -16102.478 -16102.478 316.19923 316.19923 36327.965 36327.965 -460.80208 -460.80208 Loop time of 43.19 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 11.997 hours/ns, 23.154 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 | 43.059 | 43.059 | 43.059 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.093418 | 0.093418 | 0.093418 | 0.0 | 0.22 Other | | 0.01098 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299.00 ave 4299 max 4299 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: 263268.0 ave 263268 max 263268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263268 Ave neighs/atom = 131.63400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.793121886634, Press = 0.497121871275361 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16020.775 -16020.775 -16102.478 -16102.478 316.19923 316.19923 36327.965 36327.965 -460.80208 -460.80208 47000 -16024.111 -16024.111 -16102.516 -16102.516 303.43644 303.43644 36228.511 36228.511 4265.7798 4265.7798 Loop time of 43.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 1.981 ns/day, 12.112 hours/ns, 22.934 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.457 | 43.457 | 43.457 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.25 Other | | 0.0112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300.00 ave 4300 max 4300 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: 263210.0 ave 263210 max 263210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263210 Ave neighs/atom = 131.60500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.741773437004, Press = -0.879924615095254 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16024.111 -16024.111 -16102.516 -16102.516 303.43644 303.43644 36228.511 36228.511 4265.7798 4265.7798 48000 -16021.973 -16021.973 -16101.46 -16101.46 307.62146 307.62146 36325.669 36325.669 -442.58262 -442.58262 Loop time of 41.2138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.448 hours/ns, 24.264 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.016 | 41.016 | 41.016 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027192 | 0.027192 | 0.027192 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.15968 | 0.15968 | 0.15968 | 0.0 | 0.39 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 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: 264020.0 ave 264020 max 264020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264020 Ave neighs/atom = 132.01000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.71340614939, Press = -0.447118689970378 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16021.973 -16021.973 -16101.46 -16101.46 307.62146 307.62146 36325.669 36325.669 -442.58262 -442.58262 49000 -16022.232 -16022.232 -16102.684 -16102.684 311.35969 311.35969 36302.189 36302.189 721.34903 721.34903 Loop time of 45.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.226 | 45.226 | 45.226 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031517 | 0.031517 | 0.031517 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.25 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4298.00 ave 4298 max 4298 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: 263002.0 ave 263002 max 263002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263002 Ave neighs/atom = 131.50100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.68594876437, Press = -0.273512721312941 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16022.232 -16022.232 -16102.684 -16102.684 311.35969 311.35969 36302.189 36302.189 721.34903 721.34903 50000 -16019.925 -16019.925 -16102.527 -16102.527 319.67824 319.67824 36354.402 36354.402 -1806.4974 -1806.4974 Loop time of 39.6547 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.015 hours/ns, 25.218 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.509 | 39.509 | 39.509 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 0.07 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.27 Other | | 0.01098 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269.00 ave 4269 max 4269 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: 263254.0 ave 263254 max 263254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263254 Ave neighs/atom = 131.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.655876963899, Press = -1.09052691089941 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16019.925 -16019.925 -16102.527 -16102.527 319.67824 319.67824 36354.402 36354.402 -1806.4974 -1806.4974 51000 -16020.623 -16020.623 -16102.383 -16102.383 316.42202 316.42202 36349.664 36349.664 -1717.8536 -1717.8536 Loop time of 43.0689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.964 hours/ns, 23.219 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.923 | 42.923 | 42.923 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 0.06 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.25 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254.00 ave 4254 max 4254 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: 262994.0 ave 262994 max 262994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262994 Ave neighs/atom = 131.49700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.636178267875, Press = 1.68292866390298 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16020.623 -16020.623 -16102.383 -16102.383 316.42202 316.42202 36349.664 36349.664 -1717.8536 -1717.8536 52000 -16020.16 -16020.16 -16102.886 -16102.886 320.15583 320.15583 36293.721 36293.721 1050.63 1050.63 Loop time of 42.1081 on 1 procs for 1000 steps with 2000 atoms Performance: 2.052 ns/day, 11.697 hours/ns, 23.748 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.943 | 41.943 | 41.943 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026566 | 0.026566 | 0.026566 | 0.0 | 0.06 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.30 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 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: 262914.0 ave 262914 max 262914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262914 Ave neighs/atom = 131.45700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.601767658438, Press = -0.54441938766545 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16020.16 -16020.16 -16102.886 -16102.886 320.15583 320.15583 36293.721 36293.721 1050.63 1050.63 53000 -16022.328 -16022.328 -16102.763 -16102.763 311.2896 311.2896 36348.116 36348.116 -1767.2409 -1767.2409 Loop time of 41.0172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.394 hours/ns, 24.380 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.848 | 40.848 | 40.848 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026961 | 0.026961 | 0.026961 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091419 | 0.091419 | 0.091419 | 0.0 | 0.22 Other | | 0.05105 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4320.00 ave 4320 max 4320 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: 263552.0 ave 263552 max 263552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263552 Ave neighs/atom = 131.77600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.584028614494, Press = -0.962934950392257 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16022.328 -16022.328 -16102.763 -16102.763 311.2896 311.2896 36348.116 36348.116 -1767.2409 -1767.2409 54000 -16021.255 -16021.255 -16102.567 -16102.567 314.68668 314.68668 36323.215 36323.215 -425.84658 -425.84658 Loop time of 43.0832 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.968 hours/ns, 23.211 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.935 | 42.935 | 42.935 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026793 | 0.026793 | 0.026793 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.25 Other | | 0.01249 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 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: 262984.0 ave 262984 max 262984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262984 Ave neighs/atom = 131.49200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.638504520867, Press = 0.226925554310783 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16021.255 -16021.255 -16102.567 -16102.567 314.68668 314.68668 36323.215 36323.215 -425.84658 -425.84658 55000 -16023.605 -16023.605 -16102.757 -16102.757 306.32532 306.32532 36338.789 36338.789 -1260.6394 -1260.6394 Loop time of 44.1889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.275 hours/ns, 22.630 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.021 | 44.021 | 44.021 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026657 | 0.026657 | 0.026657 | 0.0 | 0.06 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.29 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 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: 263040.0 ave 263040 max 263040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263040 Ave neighs/atom = 131.52000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.650520006444, Press = -0.40543934061419 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16023.605 -16023.605 -16102.757 -16102.757 306.32532 306.32532 36338.789 36338.789 -1260.6394 -1260.6394 56000 -16020.16 -16020.16 -16101.721 -16101.721 315.65195 315.65195 36284.16 36284.16 1833.6825 1833.6825 Loop time of 42.7615 on 1 procs for 1000 steps with 2000 atoms Performance: 2.021 ns/day, 11.878 hours/ns, 23.386 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.636 | 42.636 | 42.636 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.08782 | 0.08782 | 0.08782 | 0.0 | 0.21 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254.00 ave 4254 max 4254 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: 263096.0 ave 263096 max 263096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263096 Ave neighs/atom = 131.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.66063850845, Press = -1.3884382182995 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16020.16 -16020.16 -16101.721 -16101.721 315.65195 315.65195 36284.16 36284.16 1833.6825 1833.6825 57000 -16020.585 -16020.585 -16099.53 -16099.53 305.52536 305.52536 36352.191 36352.191 -1404.8568 -1404.8568 Loop time of 44.8948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.925 ns/day, 12.471 hours/ns, 22.274 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.715 | 44.715 | 44.715 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 0.06 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.14075 | 0.14075 | 0.14075 | 0.0 | 0.31 Other | | 0.01129 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 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: 263388.0 ave 263388 max 263388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263388 Ave neighs/atom = 131.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.647137917279, Press = -0.547188845747638 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16020.585 -16020.585 -16099.53 -16099.53 305.52536 305.52536 36352.191 36352.191 -1404.8568 -1404.8568 58000 -16021.507 -16021.507 -16101.797 -16101.797 310.73094 310.73094 36258.996 36258.996 3111.0722 3111.0722 Loop time of 42.2802 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.745 hours/ns, 23.652 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.154 | 42.154 | 42.154 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026914 | 0.026914 | 0.026914 | 0.0 | 0.06 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.088509 | 0.088509 | 0.088509 | 0.0 | 0.21 Other | | 0.01116 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4316.00 ave 4316 max 4316 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: 262810.0 ave 262810 max 262810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262810 Ave neighs/atom = 131.40500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.604398228592, Press = 0.237312765330136 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16021.507 -16021.507 -16101.797 -16101.797 310.73094 310.73094 36258.996 36258.996 3111.0722 3111.0722 59000 -16019.022 -16019.022 -16099.117 -16099.117 309.97703 309.97703 36331.903 36331.903 -186.9162 -186.9162 Loop time of 40.19 on 1 procs for 1000 steps with 2000 atoms Performance: 2.150 ns/day, 11.164 hours/ns, 24.882 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.966 | 39.966 | 39.966 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0464 | 0.0464 | 0.0464 | 0.0 | 0.12 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.42 Other | | 0.01069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 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: 263724.0 ave 263724 max 263724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263724 Ave neighs/atom = 131.86200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.629772743624, Press = -0.491281305219709 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16019.022 -16019.022 -16099.117 -16099.117 309.97703 309.97703 36331.903 36331.903 -186.9162 -186.9162 60000 -16022.291 -16022.291 -16102.257 -16102.257 309.47546 309.47546 36305.938 36305.938 605.27683 605.27683 Loop time of 38.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.238 ns/day, 10.723 hours/ns, 25.904 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.479 | 38.479 | 38.479 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026359 | 0.026359 | 0.026359 | 0.0 | 0.07 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.087266 | 0.087266 | 0.087266 | 0.0 | 0.23 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255.00 ave 4255 max 4255 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: 262884.0 ave 262884 max 262884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262884 Ave neighs/atom = 131.44200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.599039189604, Press = -0.686631752122221 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16022.291 -16022.291 -16102.257 -16102.257 309.47546 309.47546 36305.938 36305.938 605.27683 605.27683 61000 -16020.817 -16020.817 -16103.275 -16103.275 319.12138 319.12138 36320.998 36320.998 -438.08671 -438.08671 Loop time of 39.8277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.169 ns/day, 11.063 hours/ns, 25.108 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.701 | 39.701 | 39.701 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026576 | 0.026576 | 0.026576 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089636 | 0.089636 | 0.089636 | 0.0 | 0.23 Other | | 0.01075 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233.00 ave 4233 max 4233 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: 263276.0 ave 263276 max 263276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263276 Ave neighs/atom = 131.63800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.593202330027, Press = -0.912032505973843 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16020.817 -16020.817 -16103.275 -16103.275 319.12138 319.12138 36320.998 36320.998 -438.08671 -438.08671 62000 -16020.281 -16020.281 -16100.922 -16100.922 312.08607 312.08607 36330.187 36330.187 -383.73748 -383.73748 Loop time of 36.4941 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.137 hours/ns, 27.402 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.331 | 36.331 | 36.331 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 0.07 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.10604 | 0.10604 | 0.10604 | 0.0 | 0.29 Other | | 0.03097 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269.00 ave 4269 max 4269 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: 263114.0 ave 263114 max 263114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263114 Ave neighs/atom = 131.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545812647992, Press = -0.718795653581002 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16020.281 -16020.281 -16100.922 -16100.922 312.08607 312.08607 36330.187 36330.187 -383.73748 -383.73748 63000 -16022.679 -16022.679 -16104.155 -16104.155 315.31921 315.31921 36294.564 36294.564 824.87997 824.87997 Loop time of 37.3624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.312 ns/day, 10.378 hours/ns, 26.765 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.237 | 37.237 | 37.237 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.087856 | 0.087856 | 0.087856 | 0.0 | 0.24 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308.00 ave 4308 max 4308 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: 262858.0 ave 262858 max 262858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262858 Ave neighs/atom = 131.42900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544919221928, Press = -0.18830330868768 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16022.679 -16022.679 -16104.155 -16104.155 315.31921 315.31921 36294.564 36294.564 824.87997 824.87997 64000 -16019.91 -16019.91 -16100.324 -16100.324 311.21198 311.21198 36277.245 36277.245 2352.1448 2352.1448 Loop time of 37.6164 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.449 hours/ns, 26.584 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.46 | 37.46 | 37.46 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.32 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4298.00 ave 4298 max 4298 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: 263694.0 ave 263694 max 263694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263694 Ave neighs/atom = 131.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482199799842, Press = 0.0638273777861519 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16019.91 -16019.91 -16100.324 -16100.324 311.21198 311.21198 36277.245 36277.245 2352.1448 2352.1448 65000 -16020.807 -16020.807 -16101.159 -16101.159 310.96997 310.96997 36304.964 36304.964 527.87487 527.87487 Loop time of 37.8366 on 1 procs for 1000 steps with 2000 atoms Performance: 2.284 ns/day, 10.510 hours/ns, 26.429 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.689 | 37.689 | 37.689 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027366 | 0.027366 | 0.027366 | 0.0 | 0.07 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.29 Other | | 0.01112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271.00 ave 4271 max 4271 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: 263602.0 ave 263602 max 263602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263602 Ave neighs/atom = 131.80100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453673211114, Press = -0.848162938132772 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16020.807 -16020.807 -16101.159 -16101.159 310.96997 310.96997 36304.964 36304.964 527.87487 527.87487 66000 -16024.357 -16024.357 -16103.394 -16103.394 305.88396 305.88396 36327.605 36327.605 -888.96095 -888.96095 Loop time of 36.3049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.085 hours/ns, 27.545 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 | 36.18 | 36.18 | 36.18 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088023 | 0.088023 | 0.088023 | 0.0 | 0.24 Other | | 0.01076 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256.00 ave 4256 max 4256 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: 263340.0 ave 263340 max 263340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263340 Ave neighs/atom = 131.67000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417101805509, Press = -0.671990498686542 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16024.357 -16024.357 -16103.394 -16103.394 305.88396 305.88396 36327.605 36327.605 -888.96095 -888.96095 67000 -16020.817 -16020.817 -16101.262 -16101.262 311.33062 311.33062 36274.598 36274.598 2394.1352 2394.1352 Loop time of 36.4134 on 1 procs for 1000 steps with 2000 atoms Performance: 2.373 ns/day, 10.115 hours/ns, 27.462 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 | 36.267 | 36.267 | 36.267 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 0.07 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.30 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 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: 263164.0 ave 263164 max 263164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263164 Ave neighs/atom = 131.58200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360000492116, Press = -0.183282109611018 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16020.817 -16020.817 -16101.262 -16101.262 311.33062 311.33062 36274.598 36274.598 2394.1352 2394.1352 68000 -16018.708 -16018.708 -16099.798 -16099.798 313.82684 313.82684 36301.577 36301.577 946.88778 946.88778 Loop time of 36.7691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.350 ns/day, 10.214 hours/ns, 27.197 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 | 36.563 | 36.563 | 36.563 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066903 | 0.066903 | 0.066903 | 0.0 | 0.18 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.29 Other | | 0.03094 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4316.00 ave 4316 max 4316 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: 263520.0 ave 263520 max 263520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263520 Ave neighs/atom = 131.76000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370494705696, Press = -0.721733774610593 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16018.708 -16018.708 -16099.798 -16099.798 313.82684 313.82684 36301.577 36301.577 946.88778 946.88778 69000 -16020.969 -16020.969 -16101.671 -16101.671 312.32738 312.32738 36321.623 36321.623 -113.97758 -113.97758 Loop time of 36.1015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.028 hours/ns, 27.700 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.971 | 35.971 | 35.971 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026651 | 0.026651 | 0.026651 | 0.0 | 0.07 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.093497 | 0.093497 | 0.093497 | 0.0 | 0.26 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293.00 ave 4293 max 4293 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: 263370.0 ave 263370 max 263370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263370 Ave neighs/atom = 131.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.355088035828, Press = -0.209205520472628 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16020.969 -16020.969 -16101.671 -16101.671 312.32738 312.32738 36321.623 36321.623 -113.97758 -113.97758 70000 -16022.041 -16022.041 -16103.942 -16103.942 316.96791 316.96791 36305.431 36305.431 381.49823 381.49823 Loop time of 36.1271 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.035 hours/ns, 27.680 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 | 36.001 | 36.001 | 36.001 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 0.07 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088703 | 0.088703 | 0.088703 | 0.0 | 0.25 Other | | 0.01097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270.00 ave 4270 max 4270 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: 263008.0 ave 263008 max 263008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263008 Ave neighs/atom = 131.50400 Neighbor list builds = 0 Dangerous builds = 0 36319.0180389562 LAMMPS calculation completed