LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 66167.2521387954 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66167.252 66167.252 2112.3714 2112.3714 1000 -13165.003 -13165.003 -13304.861 -13304.861 270.56639 270.56639 67229.44 67229.44 -248.95627 -248.95627 Loop time of 237.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.967 hours/ns, 4.211 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.04 | 237.04 | 237.04 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038246 | 0.038246 | 0.038246 | 0.0 | 0.02 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.3654 | 0.3654 | 0.3654 | 0.0 | 0.15 Other | | 0.03383 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13165.003 -13165.003 -13304.861 -13304.861 270.56639 270.56639 67229.44 67229.44 -248.95627 -248.95627 2000 -13178.94 -13178.94 -13304.54 -13304.54 242.98079 242.98079 67203.139 67203.139 -180.66764 -180.66764 Loop time of 274.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.248 hours/ns, 3.643 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.97 | 273.97 | 273.97 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058656 | 0.058656 | 0.058656 | 0.0 | 0.02 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.4156 | 0.4156 | 0.4156 | 0.0 | 0.15 Other | | 0.04456 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5976.00 ave 5976 max 5976 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: 539186.0 ave 539186 max 539186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539186 Ave neighs/atom = 134.79650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13137.101 -13137.101 -13284.813 -13284.813 285.75715 285.75715 67337.602 67337.602 58.060241 58.060241 3000 -13126.321 -13126.321 -13273.069 -13273.069 283.8937 283.8937 67374.434 67374.434 376.7509 376.7509 Loop time of 272.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.817 hours/ns, 3.664 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.64 | 272.64 | 272.64 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.01 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.24554 | 0.24554 | 0.24554 | 0.0 | 0.09 Other | | 0.01864 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6031.00 ave 6031 max 6031 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: 539186.0 ave 539186 max 539186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539186 Ave neighs/atom = 134.79650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13126.321 -13126.321 -13273.069 -13273.069 283.8937 283.8937 67374.434 67374.434 376.7509 376.7509 4000 -13134.173 -13134.173 -13282.274 -13282.274 286.51193 286.51193 67346.668 67346.668 54.357503 54.357503 Loop time of 275.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.433 hours/ns, 3.634 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.68 | 274.68 | 274.68 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.04 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.35055 | 0.35055 | 0.35055 | 0.0 | 0.13 Other | | 0.01879 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022.00 ave 6022 max 6022 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: 539262.0 ave 539262 max 539262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539262 Ave neighs/atom = 134.81550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.173 -13134.173 -13282.274 -13282.274 286.51193 2896614 67165.92 67165.92 120.2264 120.2264 5000 -13174.463 -13174.463 -13304.889 -13304.889 252.31835 252.31835 67168.131 67168.131 230.67129 230.67129 Loop time of 269.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.974 hours/ns, 3.705 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.47 | 269.47 | 269.47 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099074 | 0.099074 | 0.099074 | 0.0 | 0.04 Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 Modify | 0.31808 | 0.31808 | 0.31808 | 0.0 | 0.12 Other | | 0.01851 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042.00 ave 6042 max 6042 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: 539286.0 ave 539286 max 539286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539286 Ave neighs/atom = 134.82150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.807028477257, Press = 249.422077682103 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13174.463 -13174.463 -13304.889 -13304.889 252.31835 252.31835 67168.131 67168.131 230.67129 230.67129 6000 -13171.919 -13171.919 -13304.425 -13304.425 256.34283 256.34283 67295.121 67295.121 -1156.3744 -1156.3744 Loop time of 264.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.386 hours/ns, 3.785 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.71 | 263.71 | 263.71 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.30726 | 0.30726 | 0.30726 | 0.0 | 0.12 Other | | 0.04915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5976.00 ave 5976 max 5976 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: 539184.0 ave 539184 max 539184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539184 Ave neighs/atom = 134.79600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748104131893, Press = 22.0991203498423 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13171.919 -13171.919 -13304.425 -13304.425 256.34283 256.34283 67295.121 67295.121 -1156.3744 -1156.3744 7000 -13175.972 -13175.972 -13304.809 -13304.809 249.24485 249.24485 67225.233 67225.233 -491.66508 -491.66508 Loop time of 258.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.941 hours/ns, 3.861 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.57 | 258.57 | 258.57 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098365 | 0.098365 | 0.098365 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22497 | 0.22497 | 0.22497 | 0.0 | 0.09 Other | | 0.09506 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5967.00 ave 5967 max 5967 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: 538862.0 ave 538862 max 538862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538862 Ave neighs/atom = 134.71550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078730230009, Press = -12.9996154313633 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13175.972 -13175.972 -13304.809 -13304.809 249.24485 249.24485 67225.233 67225.233 -491.66508 -491.66508 8000 -13171.558 -13171.558 -13302.198 -13302.198 252.73238 252.73238 67123.274 67123.274 919.07714 919.07714 Loop time of 257.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.617 hours/ns, 3.879 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.45 | 257.45 | 257.45 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099241 | 0.099241 | 0.099241 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25875 | 0.25875 | 0.25875 | 0.0 | 0.10 Other | | 0.019 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5973.00 ave 5973 max 5973 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: 539196.0 ave 539196 max 539196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539196 Ave neighs/atom = 134.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08921446033, Press = 1.4864491967936 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13171.558 -13171.558 -13302.198 -13302.198 252.73238 252.73238 67123.274 67123.274 919.07714 919.07714 9000 -13172.873 -13172.873 -13304.654 -13304.654 254.93957 254.93957 67182.792 67182.792 129.19939 129.19939 Loop time of 255.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.081 hours/ns, 3.908 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.52 | 255.52 | 255.52 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082404 | 0.082404 | 0.082404 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26946 | 0.26946 | 0.26946 | 0.0 | 0.11 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5996.00 ave 5996 max 5996 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: 539246.0 ave 539246 max 539246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539246 Ave neighs/atom = 134.81150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19411101473, Press = 6.99769463418675 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13172.873 -13172.873 -13304.654 -13304.654 254.93957 254.93957 67182.792 67182.792 129.19939 129.19939 10000 -13173.704 -13173.704 -13303.68 -13303.68 251.44882 251.44882 67210.722 67210.722 -209.62251 -209.62251 Loop time of 239.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.411 hours/ns, 4.183 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.68 | 238.68 | 238.68 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05913 | 0.05913 | 0.05913 | 0.0 | 0.02 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.32086 | 0.32086 | 0.32086 | 0.0 | 0.13 Other | | 0.01872 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989.00 ave 5989 max 5989 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: 539222.0 ave 539222 max 539222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539222 Ave neighs/atom = 134.80550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215608728596, Press = 2.80002946442055 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13173.704 -13173.704 -13303.68 -13303.68 251.44882 251.44882 67210.722 67210.722 -209.62251 -209.62251 11000 -13175.591 -13175.591 -13305.858 -13305.858 252.00937 252.00937 67186.32 67186.32 -29.597179 -29.597179 Loop time of 206.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.317 hours/ns, 4.846 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.92 | 205.92 | 205.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058678 | 0.058678 | 0.058678 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.34525 | 0.34525 | 0.34525 | 0.0 | 0.17 Other | | 0.01901 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045.00 ave 6045 max 6045 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: 539192.0 ave 539192 max 539192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539192 Ave neighs/atom = 134.79800 Neighbor list builds = 0 Dangerous builds = 0 67190.6030907157 LAMMPS calculation completed 797140840309 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 M5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13109.892 -13109.892 -13273.734 -13273.734 316.9646 316.9646 67421.911 67421.911 99.211916 99.211916 12000 -13108.149 -13108.149 -13269.985 -13269.985 313.08258 313.08258 67573.517 67573.517 -1368.4828 -1368.4828 Loop time of 180.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.122 hours/ns, 5.542 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.14 | 180.14 | 180.14 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0783 | 0.0783 | 0.0783 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.20077 | 0.20077 | 0.20077 | 0.0 | 0.11 Other | | 0.01857 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5968.00 ave 5968 max 5968 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: 538896.0 ave 538896 max 538896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538896 Ave neighs/atom = 134.72400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831578528961, Press = -5.81053507455286 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13108.149 -13108.149 -13269.985 -13269.985 313.08258 313.08258 67573.517 67573.517 -1368.4828 -1368.4828 13000 -13108.537 -13108.537 -13271.134 -13271.134 314.55577 314.55577 67492.607 67492.607 -547.00409 -547.00409 Loop time of 184.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.141 hours/ns, 5.432 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 | 183.78 | 183.78 | 183.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058769 | 0.058769 | 0.058769 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.24591 | 0.24591 | 0.24591 | 0.0 | 0.13 Other | | 0.0186 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5952.00 ave 5952 max 5952 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: 538734.0 ave 538734 max 538734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538734 Ave neighs/atom = 134.68350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887307041458, Press = 5.52224042348186 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13108.537 -13108.537 -13271.134 -13271.134 314.55577 314.55577 67492.607 67492.607 -547.00409 -547.00409 14000 -13103.835 -13103.835 -13270.275 -13270.275 321.98826 321.98826 67393.49 67393.49 665.55015 665.55015 Loop time of 177.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.486 ns/day, 49.430 hours/ns, 5.620 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 | 177.67 | 177.67 | 177.67 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058877 | 0.058877 | 0.058877 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20235 | 0.20235 | 0.20235 | 0.0 | 0.11 Other | | 0.0186 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050.00 ave 6050 max 6050 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: 539002.0 ave 539002 max 539002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539002 Ave neighs/atom = 134.75050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158065469315, Press = -0.78298128833516 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13103.835 -13103.835 -13270.275 -13270.275 321.98826 321.98826 67393.49 67393.49 665.55015 665.55015 15000 -13111.235 -13111.235 -13272.691 -13272.691 312.34757 312.34757 67454.362 67454.362 -227.05851 -227.05851 Loop time of 170.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.314 hours/ns, 5.871 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.03 | 170.03 | 170.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038749 | 0.038749 | 0.038749 | 0.0 | 0.02 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.23887 | 0.23887 | 0.23887 | 0.0 | 0.14 Other | | 0.01872 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011.00 ave 6011 max 6011 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: 539282.0 ave 539282 max 539282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539282 Ave neighs/atom = 134.82050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.222459529019, Press = -3.12578837757269 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13111.235 -13111.235 -13272.691 -13272.691 312.34757 312.34757 67454.362 67454.362 -227.05851 -227.05851 16000 -13103.88 -13103.88 -13266.86 -13266.86 315.29442 315.29442 67556.932 67556.932 -932.56011 -932.56011 Loop time of 162.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.059 hours/ns, 6.165 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.95 | 161.95 | 161.95 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058953 | 0.058953 | 0.058953 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 0.11 Other | | 0.01853 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050.00 ave 6050 max 6050 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: 539030.0 ave 539030 max 539030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539030 Ave neighs/atom = 134.75750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350419266146, Press = 0.267928160993642 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.88 -13103.88 -13266.86 -13266.86 315.29442 315.29442 67556.932 67556.932 -932.56011 -932.56011 17000 -13110.651 -13110.651 -13270.715 -13270.715 309.65572 309.65572 67391.147 67391.147 584.15679 584.15679 Loop time of 163.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.341 hours/ns, 6.126 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.97 | 162.97 | 162.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037998 | 0.037998 | 0.037998 | 0.0 | 0.02 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.11 Other | | 0.03858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5958.00 ave 5958 max 5958 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: 538938.0 ave 538938 max 538938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538938 Ave neighs/atom = 134.73450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402569237561, Press = 3.14531110348618 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13110.651 -13110.651 -13270.715 -13270.715 309.65572 309.65572 67391.147 67391.147 584.15679 584.15679 18000 -13108.247 -13108.247 -13271.201 -13271.201 315.24501 315.24501 67393.263 67393.263 604.8423 604.8423 Loop time of 162.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.100 hours/ns, 6.159 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.08 | 162.08 | 162.08 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039163 | 0.039163 | 0.039163 | 0.0 | 0.02 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.22736 | 0.22736 | 0.22736 | 0.0 | 0.14 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103.00 ave 6103 max 6103 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: 539204.0 ave 539204 max 539204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539204 Ave neighs/atom = 134.80100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388520852332, Press = -1.48474989225606 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13108.247 -13108.247 -13271.201 -13271.201 315.24501 315.24501 67393.263 67393.263 604.8423 604.8423 19000 -13111.893 -13111.893 -13273.239 -13273.239 312.13506 312.13506 67471.341 67471.341 -544.76388 -544.76388 Loop time of 164.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.734 hours/ns, 6.074 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 | 164.36 | 164.36 | 164.36 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038666 | 0.038666 | 0.038666 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.14 Other | | 0.01885 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038.00 ave 6038 max 6038 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: 539110.0 ave 539110 max 539110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539110 Ave neighs/atom = 134.77750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264978698911, Press = -0.996142905059827 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13111.893 -13111.893 -13273.239 -13273.239 312.13506 312.13506 67471.341 67471.341 -544.76388 -544.76388 20000 -13108.326 -13108.326 -13272.194 -13272.194 317.01338 317.01338 67454.151 67454.151 -185.00605 -185.00605 Loop time of 165.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.521 ns/day, 46.078 hours/ns, 6.028 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.6 | 165.6 | 165.6 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059001 | 0.059001 | 0.059001 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20292 | 0.20292 | 0.20292 | 0.0 | 0.12 Other | | 0.01861 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060.00 ave 6060 max 6060 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: 538992.0 ave 538992 max 538992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538992 Ave neighs/atom = 134.74800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19421108448, Press = 0.204478010194327 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13108.326 -13108.326 -13272.194 -13272.194 317.01338 317.01338 67454.151 67454.151 -185.00605 -185.00605 21000 -13108.061 -13108.061 -13268.9 -13268.9 311.15429 311.15429 67375.759 67375.759 890.91358 890.91358 Loop time of 171.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.743 hours/ns, 5.818 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.59 | 171.59 | 171.59 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038875 | 0.038875 | 0.038875 | 0.0 | 0.02 Output | 6.04e-05 | 6.04e-05 | 6.04e-05 | 0.0 | 0.00 Modify | 0.20364 | 0.20364 | 0.20364 | 0.0 | 0.12 Other | | 0.0387 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011.00 ave 6011 max 6011 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: 538998.0 ave 538998 max 538998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538998 Ave neighs/atom = 134.74950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17057074001, Press = -0.839512130237299 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13108.061 -13108.061 -13268.9 -13268.9 311.15429 311.15429 67375.759 67375.759 890.91358 890.91358 22000 -13111.025 -13111.025 -13270.742 -13270.742 308.98367 308.98367 67518.981 67518.981 -902.37745 -902.37745 Loop time of 161.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.534 ns/day, 44.906 hours/ns, 6.186 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.42 | 161.42 | 161.42 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.02 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18301 | 0.18301 | 0.18301 | 0.0 | 0.11 Other | | 0.01848 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020.00 ave 6020 max 6020 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: 539152.0 ave 539152 max 539152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539152 Ave neighs/atom = 134.78800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.193333735269, Press = -4.70311026529438 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13111.025 -13111.025 -13270.742 -13270.742 308.98367 308.98367 67518.981 67518.981 -902.37745 -902.37745 23000 -13107.098 -13107.098 -13267.612 -13267.612 310.52567 310.52567 67541.633 67541.633 -877.22506 -877.22506 Loop time of 160.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.538 ns/day, 44.615 hours/ns, 6.226 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.33 | 160.33 | 160.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038141 | 0.038141 | 0.038141 | 0.0 | 0.02 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.22251 | 0.22251 | 0.22251 | 0.0 | 0.14 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006.00 ave 6006 max 6006 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: 538980.0 ave 538980 max 538980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538980 Ave neighs/atom = 134.74500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181486301172, Press = 1.30208308667874 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13107.098 -13107.098 -13267.612 -13267.612 310.52567 310.52567 67541.633 67541.633 -877.22506 -877.22506 24000 -13108.367 -13108.367 -13272.537 -13272.537 317.59678 317.59678 67392.425 67392.425 553.61564 553.61564 Loop time of 159.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.325 hours/ns, 6.267 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.29 | 159.29 | 159.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05876 | 0.05876 | 0.05876 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18139 | 0.18139 | 0.18139 | 0.0 | 0.11 Other | | 0.03866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026.00 ave 6026 max 6026 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: 538796.0 ave 538796 max 538796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538796 Ave neighs/atom = 134.69900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.211789431724, Press = 0.687756211868967 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13108.367 -13108.367 -13272.537 -13272.537 317.59678 317.59678 67392.425 67392.425 553.61564 553.61564 25000 -13111.934 -13111.934 -13271.346 -13271.346 308.39313 308.39313 67399.149 67399.149 433.98857 433.98857 Loop time of 147.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.012 hours/ns, 6.773 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.39 | 147.39 | 147.39 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038448 | 0.038448 | 0.038448 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.20111 | 0.20111 | 0.20111 | 0.0 | 0.14 Other | | 0.01846 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009.00 ave 6009 max 6009 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: 539100.0 ave 539100 max 539100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539100 Ave neighs/atom = 134.77500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.21590332522, Press = -1.45782764215803 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13111.934 -13111.934 -13271.346 -13271.346 308.39313 308.39313 67399.149 67399.149 433.98857 433.98857 26000 -13107.646 -13107.646 -13270.276 -13270.276 314.61932 314.61932 67527.691 67527.691 -894.25418 -894.25418 Loop time of 153.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.687 hours/ns, 6.507 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.41 | 153.41 | 153.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058208 | 0.058208 | 0.058208 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18284 | 0.18284 | 0.18284 | 0.0 | 0.12 Other | | 0.01849 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013.00 ave 6013 max 6013 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: 539200.0 ave 539200 max 539200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539200 Ave neighs/atom = 134.80000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132122492975, Press = -0.45267665343757 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13107.646 -13107.646 -13270.276 -13270.276 314.61932 314.61932 67527.691 67527.691 -894.25418 -894.25418 27000 -13113.373 -13113.373 -13275.602 -13275.602 313.8428 313.8428 67387.451 67387.451 316.32364 316.32364 Loop time of 153.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.694 hours/ns, 6.506 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.38 | 153.38 | 153.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099289 | 0.099289 | 0.099289 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.13 Other | | 0.01863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045.00 ave 6045 max 6045 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: 538922.0 ave 538922 max 538922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538922 Ave neighs/atom = 134.73050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10332837819, Press = 2.61501135256616 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13113.373 -13113.373 -13275.602 -13275.602 313.8428 313.8428 67387.451 67387.451 316.32364 316.32364 28000 -13108.735 -13108.735 -13267.881 -13267.881 307.87777 307.87777 67319.042 67319.042 1611.7491 1611.7491 Loop time of 152.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.565 ns/day, 42.496 hours/ns, 6.537 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.7 | 152.7 | 152.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059262 | 0.059262 | 0.059262 | 0.0 | 0.04 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.20196 | 0.20196 | 0.20196 | 0.0 | 0.13 Other | | 0.02211 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6002.00 ave 6002 max 6002 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: 539112.0 ave 539112 max 539112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539112 Ave neighs/atom = 134.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113243453576, Press = -1.10401618713797 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13108.735 -13108.735 -13267.881 -13267.881 307.87777 307.87777 67319.042 67319.042 1611.7491 1611.7491 29000 -13102.657 -13102.657 -13266.168 -13266.168 316.32191 316.32191 67524.658 67524.658 -523.21587 -523.21587 Loop time of 151.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.182 hours/ns, 6.585 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 | 151.5 | 151.5 | 151.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088693 | 0.088693 | 0.088693 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24744 | 0.24744 | 0.24744 | 0.0 | 0.16 Other | | 0.01855 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059.00 ave 6059 max 6059 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: 539372.0 ave 539372 max 539372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539372 Ave neighs/atom = 134.84300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.146457541261, Press = -0.729414895752762 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13102.657 -13102.657 -13266.168 -13266.168 316.32191 316.32191 67524.658 67524.658 -523.21587 -523.21587 30000 -13109.822 -13109.822 -13272.567 -13272.567 314.84116 314.84116 67466.107 67466.107 -318.3849 -318.3849 Loop time of 154.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.947 hours/ns, 6.468 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.94 | 153.94 | 153.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058819 | 0.058819 | 0.058819 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.13 Other | | 0.01825 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006.00 ave 6006 max 6006 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: 539132.0 ave 539132 max 539132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539132 Ave neighs/atom = 134.78300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651310260318, Press = -0.539692824352363 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13089.722 -13089.722 -13258.669 -13258.669 326.83815 326.83815 67515.641 67515.641 178.72883 178.72883 31000 -13084.889 -13084.889 -13257.018 -13257.018 332.99433 332.99433 67547.792 67547.792 -21.952711 -21.952711 Loop time of 154.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.853 hours/ns, 6.482 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.03 | 154.03 | 154.03 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039741 | 0.039741 | 0.039741 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 0.12 Other | | 0.01852 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055.00 ave 6055 max 6055 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: 538972.0 ave 538972 max 538972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538972 Ave neighs/atom = 134.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.609901812909, Press = 0.249337156889593 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13084.889 -13084.889 -13257.018 -13257.018 332.99433 332.99433 67547.792 67547.792 -21.952711 -21.952711 32000 -13085.731 -13085.731 -13259.266 -13259.266 335.71451 335.71451 67533.562 67533.562 22.16512 22.16512 Loop time of 131.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.446 hours/ns, 7.622 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.97 | 130.97 | 130.97 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17939 | 0.17939 | 0.17939 | 0.0 | 0.14 Other | | 0.01862 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016.00 ave 6016 max 6016 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: 538952.0 ave 538952 max 538952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538952 Ave neighs/atom = 134.73800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.564170184156, Press = -0.542946780661001 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13085.731 -13085.731 -13259.266 -13259.266 335.71451 335.71451 67533.562 67533.562 22.16512 22.16512 33000 -13092.807 -13092.807 -13261.19 -13261.19 325.74737 325.74737 67508.129 67508.129 102.78449 102.78449 Loop time of 128.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.656 hours/ns, 7.790 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.14 | 128.14 | 128.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.13 Other | | 0.0181 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061.00 ave 6061 max 6061 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: 538848.0 ave 538848 max 538848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538848 Ave neighs/atom = 134.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.543638963656, Press = -0.316654775407877 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13092.807 -13092.807 -13261.19 -13261.19 325.74737 325.74737 67508.129 67508.129 102.78449 102.78449 34000 -13084.27 -13084.27 -13257.636 -13257.636 335.38839 335.38839 67540.59 67540.59 116.54093 116.54093 Loop time of 128.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.696 hours/ns, 7.782 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.29 | 128.29 | 128.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038411 | 0.038411 | 0.038411 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.12 Other | | 0.01831 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6002.00 ave 6002 max 6002 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: 538986.0 ave 538986 max 538986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538986 Ave neighs/atom = 134.74650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.509059558771, Press = -0.250124126761365 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13084.27 -13084.27 -13257.636 -13257.636 335.38839 335.38839 67540.59 67540.59 116.54093 116.54093 35000 -13092.23 -13092.23 -13262.987 -13262.987 330.34136 330.34136 67540.807 67540.807 -333.5749 -333.5749 Loop time of 129.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.887 hours/ns, 7.740 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.97 | 128.97 | 128.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039482 | 0.039482 | 0.039482 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.13 Other | | 0.01829 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999.00 ave 5999 max 5999 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: 538752.0 ave 538752 max 538752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538752 Ave neighs/atom = 134.68800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.463254839139, Press = 0.218043481821541 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13092.23 -13092.23 -13262.987 -13262.987 330.34136 330.34136 67540.807 67540.807 -333.5749 -333.5749 36000 -13082.688 -13082.688 -13257.901 -13257.901 338.96219 338.96219 67511.948 67511.948 405.81936 405.81936 Loop time of 128.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.97 | 127.97 | 127.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.12 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6005.00 ave 6005 max 6005 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: 538968.0 ave 538968 max 538968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538968 Ave neighs/atom = 134.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.4767858164, Press = -0.301960006661693 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13082.688 -13082.688 -13257.901 -13257.901 338.96219 338.96219 67511.948 67511.948 405.81936 405.81936 37000 -13086.857 -13086.857 -13258.301 -13258.301 331.66995 331.66995 67606.993 67606.993 -797.3211 -797.3211 Loop time of 128.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.776 hours/ns, 7.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.58 | 128.58 | 128.58 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.12 Other | | 0.01826 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047.00 ave 6047 max 6047 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: 538892.0 ave 538892 max 538892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538892 Ave neighs/atom = 134.72300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.501369429738, Press = -0.510421380375046 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13086.857 -13086.857 -13258.301 -13258.301 331.66995 331.66995 67606.993 67606.993 -797.3211 -797.3211 38000 -13086.961 -13086.961 -13263.394 -13263.394 341.32171 341.32171 67440.123 67440.123 769.85981 769.85981 Loop time of 129.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.916 hours/ns, 7.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.08 | 129.08 | 129.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03862 | 0.03862 | 0.03862 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.13 Other | | 0.0185 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053.00 ave 6053 max 6053 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: 538674.0 ave 538674 max 538674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538674 Ave neighs/atom = 134.66850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52667503481, Press = 0.418899611697192 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.961 -13086.961 -13263.394 -13263.394 341.32171 341.32171 67440.123 67440.123 769.85981 769.85981 39000 -13083.031 -13083.031 -13258.227 -13258.227 338.92913 338.92913 67626.221 67626.221 -936.38547 -936.38547 Loop time of 128.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.822 hours/ns, 7.754 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.74 | 128.74 | 128.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038614 | 0.038614 | 0.038614 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.12 Other | | 0.01838 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 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: 539044.0 ave 539044 max 539044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539044 Ave neighs/atom = 134.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.588881279777, Press = -1.24072347040332 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13083.031 -13083.031 -13258.227 -13258.227 338.92913 338.92913 67626.221 67626.221 -936.38547 -936.38547 40000 -13086.693 -13086.693 -13257.54 -13257.54 330.51473 330.51473 67510.354 67510.354 381.00514 381.00514 Loop time of 130.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.126 hours/ns, 7.689 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.83 | 129.83 | 129.83 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.12 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013.00 ave 6013 max 6013 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: 538628.0 ave 538628 max 538628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538628 Ave neighs/atom = 134.65700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.682042917112, Press = 0.804008875476416 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13086.693 -13086.693 -13257.54 -13257.54 330.51473 330.51473 67510.354 67510.354 381.00514 381.00514 41000 -13085.248 -13085.248 -13257.596 -13257.596 333.41971 333.41971 67533.391 67533.391 94.156024 94.156024 Loop time of 129.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.859 hours/ns, 7.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.88 | 128.88 | 128.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.12 Other | | 0.01828 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6018.00 ave 6018 max 6018 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: 538944.0 ave 538944 max 538944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538944 Ave neighs/atom = 134.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699714332548, Press = -0.631897478797636 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13085.248 -13085.248 -13257.596 -13257.596 333.41971 333.41971 67533.391 67533.391 94.156024 94.156024 42000 -13088.935 -13088.935 -13260.756 -13260.756 332.39862 332.39862 67537.621 67537.621 -238.36349 -238.36349 Loop time of 128.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.606 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.97 | 127.97 | 127.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038262 | 0.038262 | 0.038262 | 0.0 | 0.03 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.12 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 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: 538952.0 ave 538952 max 538952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538952 Ave neighs/atom = 134.73800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716130523371, Press = -0.253724427751685 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13088.935 -13088.935 -13260.756 -13260.756 332.39862 332.39862 67537.621 67537.621 -238.36349 -238.36349 43000 -13090.904 -13090.904 -13265.128 -13265.128 337.04766 337.04766 67492.687 67492.687 110.43684 110.43684 Loop time of 123.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.276 hours/ns, 8.104 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.18 | 123.18 | 123.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037132 | 0.037132 | 0.037132 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 0.13 Other | | 0.01799 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011.00 ave 6011 max 6011 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: 538766.0 ave 538766 max 538766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538766 Ave neighs/atom = 134.69150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722506694371, Press = -0.26347016166785 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13090.904 -13090.904 -13265.128 -13265.128 337.04766 337.04766 67492.687 67492.687 110.43684 110.43684 44000 -13085.218 -13085.218 -13259.041 -13259.041 336.27269 336.27269 67565.893 67565.893 -411.0473 -411.0473 Loop time of 123.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.312 hours/ns, 8.096 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.31 | 123.31 | 123.31 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037128 | 0.037128 | 0.037128 | 0.0 | 0.03 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.13 Other | | 0.01782 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 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: 539012.0 ave 539012 max 539012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539012 Ave neighs/atom = 134.75300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742715785225, Press = -0.949168073084892 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13085.218 -13085.218 -13259.041 -13259.041 336.27269 336.27269 67565.893 67565.893 -411.0473 -411.0473 45000 -13088.674 -13088.674 -13259.564 -13259.564 330.59823 330.59823 67502.834 67502.834 203.9792 203.9792 Loop time of 123.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.374 hours/ns, 8.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.54 | 123.54 | 123.54 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037258 | 0.037258 | 0.037258 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.13 Other | | 0.01779 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011.00 ave 6011 max 6011 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: 538918.0 ave 538918 max 538918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538918 Ave neighs/atom = 134.72950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759885166055, Press = 0.929675330670527 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13088.674 -13088.674 -13259.564 -13259.564 330.59823 330.59823 67502.834 67502.834 203.9792 203.9792 46000 -13086.001 -13086.001 -13258.058 -13258.058 332.85539 332.85539 67529.46 67529.46 84.189842 84.189842 Loop time of 123.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.280 hours/ns, 8.103 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.2 | 123.2 | 123.2 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037806 | 0.037806 | 0.037806 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15662 | 0.15662 | 0.15662 | 0.0 | 0.13 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084.00 ave 6084 max 6084 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: 538870.0 ave 538870 max 538870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538870 Ave neighs/atom = 134.71750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759908484693, Press = -1.25896249382205 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13086.001 -13086.001 -13258.058 -13258.058 332.85539 332.85539 67529.46 67529.46 84.189842 84.189842 47000 -13086.287 -13086.287 -13259.1 -13259.1 334.31966 334.31966 67588.837 67588.837 -625.05645 -625.05645 Loop time of 123.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.267 hours/ns, 8.106 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.15 | 123.15 | 123.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037532 | 0.037532 | 0.037532 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.13 Other | | 0.01774 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020.00 ave 6020 max 6020 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: 538744.0 ave 538744 max 538744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538744 Ave neighs/atom = 134.68600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757939417291, Press = 0.508068644825228 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13086.287 -13086.287 -13259.1 -13259.1 334.31966 334.31966 67588.837 67588.837 -625.05645 -625.05645 48000 -13086.791 -13086.791 -13257.822 -13257.822 330.871 330.871 67497.364 67497.364 540.56513 540.56513 Loop time of 123.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.408 hours/ns, 8.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.66 | 123.66 | 123.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036971 | 0.036971 | 0.036971 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.13 Other | | 0.01774 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995.00 ave 5995 max 5995 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: 538786.0 ave 538786 max 538786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538786 Ave neighs/atom = 134.69650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749394748785, Press = -0.623775634921081 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13086.791 -13086.791 -13257.822 -13257.822 330.871 330.871 67497.364 67497.364 540.56513 540.56513 49000 -13087.293 -13087.293 -13260.179 -13260.179 334.45984 334.45984 67545.361 67545.361 -204.71915 -204.71915 Loop time of 122.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.042 hours/ns, 8.160 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.34 | 122.34 | 122.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036658 | 0.036658 | 0.036658 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.13 Other | | 0.01755 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013.00 ave 6013 max 6013 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: 538886.0 ave 538886 max 538886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538886 Ave neighs/atom = 134.72150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754338332665, Press = -0.233493571343763 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13087.293 -13087.293 -13260.179 -13260.179 334.45984 334.45984 67545.361 67545.361 -204.71915 -204.71915 50000 -13091.192 -13091.192 -13261.94 -13261.94 330.32432 330.32432 67487.127 67487.127 241.26644 241.26644 Loop time of 145.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.283 hours/ns, 6.896 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.78 | 144.78 | 144.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037834 | 0.037834 | 0.037834 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.17881 | 0.17881 | 0.17881 | 0.0 | 0.12 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5994.00 ave 5994 max 5994 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: 538864.0 ave 538864 max 538864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538864 Ave neighs/atom = 134.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751422452011, Press = -0.0931592299368253 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13091.192 -13091.192 -13261.94 -13261.94 330.32432 330.32432 67487.127 67487.127 241.26644 241.26644 51000 -13091.756 -13091.756 -13262.483 -13262.483 330.28295 330.28295 67535.275 67535.275 -361.12233 -361.12233 Loop time of 164.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.571 hours/ns, 6.096 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.73 | 163.73 | 163.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24382 | 0.24382 | 0.24382 | 0.0 | 0.15 Other | | 0.01863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6048.00 ave 6048 max 6048 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: 539054.0 ave 539054 max 539054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539054 Ave neighs/atom = 134.76350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752418060073, Press = -0.245507751406696 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13091.756 -13091.756 -13262.483 -13262.483 330.28295 330.28295 67535.275 67535.275 -361.12233 -361.12233 52000 -13082.636 -13082.636 -13256.552 -13256.552 336.45332 336.45332 67482.414 67482.414 844.94781 844.94781 Loop time of 167.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.657 hours/ns, 5.954 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.7 | 167.7 | 167.7 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 0.02 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18535 | 0.18535 | 0.18535 | 0.0 | 0.11 Other | | 0.03861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5991.00 ave 5991 max 5991 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: 538830.0 ave 538830 max 538830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538830 Ave neighs/atom = 134.70750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76903798925, Press = 0.34120424176184 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13082.636 -13082.636 -13256.552 -13256.552 336.45332 336.45332 67482.414 67482.414 844.94781 844.94781 53000 -13091.723 -13091.723 -13261.652 -13261.652 328.73953 328.73953 67596.544 67596.544 -888.57768 -888.57768 Loop time of 162.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.108 hours/ns, 6.158 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.13 | 162.13 | 162.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18124 | 0.18124 | 0.18124 | 0.0 | 0.11 Other | | 0.03858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026.00 ave 6026 max 6026 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: 539084.0 ave 539084 max 539084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539084 Ave neighs/atom = 134.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768967977502, Press = -1.29011565225512 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13091.723 -13091.723 -13261.652 -13261.652 328.73953 328.73953 67596.544 67596.544 -888.57768 -888.57768 54000 -13083.667 -13083.667 -13261.271 -13261.271 343.58557 343.58557 67519.246 67519.246 65.405051 65.405051 Loop time of 166.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.519 ns/day, 46.246 hours/ns, 6.007 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.14 | 166.14 | 166.14 | 0.0 | 99.80 Neigh | 0.014078 | 0.014078 | 0.014078 | 0.0 | 0.01 Comm | 0.080351 | 0.080351 | 0.080351 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.2282 | 0.2282 | 0.2282 | 0.0 | 0.14 Other | | 0.01841 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054.00 ave 6054 max 6054 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: 539322.0 ave 539322 max 539322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539322 Ave neighs/atom = 134.83050 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.751751294215, Press = 0.549268934994849 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13083.667 -13083.667 -13261.271 -13261.271 343.58557 343.58557 67519.246 67519.246 65.405051 65.405051 55000 -13086.853 -13086.853 -13258.822 -13258.822 332.68442 332.68442 67527.117 67527.117 113.95721 113.95721 Loop time of 150.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.778 hours/ns, 6.649 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.14 | 150.14 | 150.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039401 | 0.039401 | 0.039401 | 0.0 | 0.03 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.183 | 0.183 | 0.183 | 0.0 | 0.12 Other | | 0.03877 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022.00 ave 6022 max 6022 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: 538940.0 ave 538940 max 538940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538940 Ave neighs/atom = 134.73500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763715012389, Press = -0.660608721069036 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13086.853 -13086.853 -13258.822 -13258.822 332.68442 332.68442 67527.117 67527.117 113.95721 113.95721 56000 -13082.786 -13082.786 -13254.208 -13254.208 331.62835 331.62835 67577.337 67577.337 -181.11042 -181.11042 Loop time of 139.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.876 hours/ns, 7.145 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.71 | 139.71 | 139.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.13 Other | | 0.01847 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066.00 ave 6066 max 6066 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: 538916.0 ave 538916 max 538916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538916 Ave neighs/atom = 134.72900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81993910863, Press = 0.0723684876214637 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13082.786 -13082.786 -13254.208 -13254.208 331.62835 331.62835 67577.337 67577.337 -181.11042 -181.11042 57000 -13088.861 -13088.861 -13262.066 -13262.066 335.07641 335.07641 67452.849 67452.849 741.54582 741.54582 Loop time of 138.021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.339 hours/ns, 7.245 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.78 | 137.78 | 137.78 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.12 Other | | 0.01832 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6017.00 ave 6017 max 6017 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: 538884.0 ave 538884 max 538884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538884 Ave neighs/atom = 134.72100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837052702267, Press = -0.537894831708502 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13088.861 -13088.861 -13262.066 -13262.066 335.07641 335.07641 67452.849 67452.849 741.54582 741.54582 58000 -13083.075 -13083.075 -13255.678 -13255.678 333.91197 333.91197 67723.906 67723.906 -1917.6882 -1917.6882 Loop time of 139.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.722 hours/ns, 7.174 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 | 139.18 | 139.18 | 139.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.12 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033.00 ave 6033 max 6033 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: 539098.0 ave 539098 max 539098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539098 Ave neighs/atom = 134.77450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880088841502, Press = 0.0988794710904673 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13083.075 -13083.075 -13255.678 -13255.678 333.91197 333.91197 67723.906 67723.906 -1917.6882 -1917.6882 59000 -13090.594 -13090.594 -13262.013 -13262.013 331.62225 331.62225 67423.674 67423.674 1023.5789 1023.5789 Loop time of 135.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.669 hours/ns, 7.374 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.39 | 135.39 | 135.39 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038784 | 0.038784 | 0.038784 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.12 Other | | 0.01857 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5991.00 ave 5991 max 5991 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: 538368.0 ave 538368 max 538368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538368 Ave neighs/atom = 134.59200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878965726257, Press = -0.0535841893631082 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13090.594 -13090.594 -13262.013 -13262.013 331.62225 331.62225 67423.674 67423.674 1023.5789 1023.5789 60000 -13085.99 -13085.99 -13258.751 -13258.751 334.21781 334.21781 67578.473 67578.473 -411.05026 -411.05026 Loop time of 129.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.915 hours/ns, 7.734 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.08 | 129.08 | 129.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038533 | 0.038533 | 0.038533 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.12 Other | | 0.0184 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030.00 ave 6030 max 6030 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: 539182.0 ave 539182 max 539182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539182 Ave neighs/atom = 134.79550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877501412845, Press = -0.405177282729003 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13085.99 -13085.99 -13258.751 -13258.751 334.21781 334.21781 67578.473 67578.473 -411.05026 -411.05026 61000 -13081.776 -13081.776 -13257.111 -13257.111 339.19794 339.19794 67541.247 67541.247 146.42701 146.42701 Loop time of 128.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.652 hours/ns, 7.791 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.13 | 128.13 | 128.13 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.03 Output | 7.4e-05 | 7.4e-05 | 7.4e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.12 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024.00 ave 6024 max 6024 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: 538724.0 ave 538724 max 538724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538724 Ave neighs/atom = 134.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889481111009, Press = 0.223958200144199 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13081.776 -13081.776 -13257.111 -13257.111 339.19794 339.19794 67541.247 67541.247 146.42701 146.42701 62000 -13088.468 -13088.468 -13262.906 -13262.906 337.46201 337.46201 67509.286 67509.286 58.474279 58.474279 Loop time of 120.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.414 hours/ns, 8.313 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.05 | 120.05 | 120.05 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066977 | 0.066977 | 0.066977 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.13 Other | | 0.01763 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6017.00 ave 6017 max 6017 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: 538720.0 ave 538720 max 538720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538720 Ave neighs/atom = 134.68000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921679822606, Press = -0.80970970390486 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13088.468 -13088.468 -13262.906 -13262.906 337.46201 337.46201 67509.286 67509.286 58.474279 58.474279 63000 -13090.622 -13090.622 -13260.551 -13260.551 328.74013 328.74013 67643.247 67643.247 -1309.0885 -1309.0885 Loop time of 122.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.070 hours/ns, 8.153 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.44 | 122.44 | 122.44 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036858 | 0.036858 | 0.036858 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.13 Other | | 0.01773 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5979.00 ave 5979 max 5979 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: 538804.0 ave 538804 max 538804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538804 Ave neighs/atom = 134.70100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935747611739, Press = 0.715077675939532 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13090.622 -13090.622 -13260.551 -13260.551 328.74013 328.74013 67643.247 67643.247 -1309.0885 -1309.0885 64000 -13085.941 -13085.941 -13259.936 -13259.936 336.60448 336.60448 67425.133 67425.133 1248.0712 1248.0712 Loop time of 122.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.072 hours/ns, 8.153 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.45 | 122.45 | 122.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037014 | 0.037014 | 0.037014 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.13 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984.00 ave 5984 max 5984 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: 538706.0 ave 538706 max 538706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538706 Ave neighs/atom = 134.67650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945960000704, Press = -0.29218275150224 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13085.941 -13085.941 -13259.936 -13259.936 336.60448 336.60448 67425.133 67425.133 1248.0712 1248.0712 65000 -13086.832 -13086.832 -13258.21 -13258.21 331.54116 331.54116 67619.261 67619.261 -899.69496 -899.69496 Loop time of 123.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.373 hours/ns, 8.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.53 | 123.53 | 123.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037356 | 0.037356 | 0.037356 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.13 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6029.00 ave 6029 max 6029 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: 539018.0 ave 539018 max 539018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539018 Ave neighs/atom = 134.75450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949701341132, Press = -0.236727158426304 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13086.832 -13086.832 -13258.21 -13258.21 331.54116 331.54116 67619.261 67619.261 -899.69496 -899.69496 66000 -13084.252 -13084.252 -13257.055 -13257.055 334.29843 334.29843 67491.032 67491.032 670.22046 670.22046 Loop time of 123.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.176 hours/ns, 8.128 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.82 | 122.82 | 122.82 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.13 Other | | 0.01786 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5986.00 ave 5986 max 5986 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: 538564.0 ave 538564 max 538564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538564 Ave neighs/atom = 134.64100 Neighbor list builds = 0 Dangerous builds = 0 67531.7503363382 LAMMPS calculation completed