LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.223008 54.223008 54.223008) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 159422.937867836 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36726.979 -36726.979 -37030.082 -37030.082 293.15 293.15 159422.94 159422.94 2030.7489 2030.7489 1000 -36396.402 -36396.402 -36733.026 -36733.026 325.57019 325.57019 160494.11 160494.11 350.00147 350.00147 Loop time of 205.818 on 1 procs for 1000 steps with 8000 atoms Performance: 0.420 ns/day, 57.172 hours/ns, 4.859 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.37 | 205.37 | 205.37 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05934 | 0.05934 | 0.05934 | 0.0 | 0.03 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.35021 | 0.35021 | 0.35021 | 0.0 | 0.17 Other | | 0.03373 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36396.402 -36396.402 -36733.026 -36733.026 325.57019 325.57019 160494.11 160494.11 350.00147 350.00147 2000 -36429.012 -36429.012 -36726.436 -36726.436 287.65729 287.65729 160489.22 160489.22 555.39784 555.39784 Loop time of 206.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.419 ns/day, 57.227 hours/ns, 4.854 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 | 205.5 | 205.5 | 205.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054525 | 0.054525 | 0.054525 | 0.0 | 0.03 Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00 Modify | 0.41129 | 0.41129 | 0.41129 | 0.0 | 0.20 Other | | 0.05364 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676.00 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553564.0 ave 553564 max 553564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553564 Ave neighs/atom = 69.195500 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36429.012 -36429.012 -36726.436 -36726.436 287.65729 287.65729 160489.22 160489.22 555.39784 555.39784 3000 -36412.641 -36412.641 -36720.067 -36720.067 297.33175 297.33175 160564.58 160564.58 269.50922 269.50922 Loop time of 207.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.417 ns/day, 57.575 hours/ns, 4.825 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.86 | 206.86 | 206.86 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054947 | 0.054947 | 0.054947 | 0.0 | 0.03 Output | 7.21e-05 | 7.21e-05 | 7.21e-05 | 0.0 | 0.00 Modify | 0.32388 | 0.32388 | 0.32388 | 0.0 | 0.16 Other | | 0.03306 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803.00 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553594.0 ave 553594 max 553594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553594 Ave neighs/atom = 69.199250 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36412.641 -36412.641 -36720.067 -36720.067 297.33175 297.33175 160564.58 160564.58 269.50922 269.50922 4000 -36421.875 -36421.875 -36717.089 -36717.089 285.51982 285.51982 160602.9 160602.9 -177.50918 -177.50918 Loop time of 208.292 on 1 procs for 1000 steps with 8000 atoms Performance: 0.415 ns/day, 57.859 hours/ns, 4.801 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.88 | 207.88 | 207.88 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055259 | 0.055259 | 0.055259 | 0.0 | 0.03 Output | 5.9e-05 | 5.9e-05 | 5.9e-05 | 0.0 | 0.00 Modify | 0.32532 | 0.32532 | 0.32532 | 0.0 | 0.16 Other | | 0.03327 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700.00 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552978.0 ave 552978 max 552978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552978 Ave neighs/atom = 69.122250 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36421.875 -36421.875 -36717.089 -36717.089 285.51937 251.13037 160388.36 160388.36 67.697502 67.697502 5000 -36503.792 -36503.792 -36765.02 -36765.02 252.65009 252.65009 160418.85 160418.85 27.038791 27.038791 Loop time of 204.145 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.707 hours/ns, 4.898 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.75 | 203.75 | 203.75 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062675 | 0.062675 | 0.062675 | 0.0 | 0.03 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.30458 | 0.30458 | 0.30458 | 0.0 | 0.15 Other | | 0.03281 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773.00 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555092.0 ave 555092 max 555092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555092 Ave neighs/atom = 69.386500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.699665255887, Press = 52.8581904196935 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36503.792 -36503.792 -36765.02 -36765.02 252.65009 252.65009 160418.85 160418.85 27.038791 27.038791 6000 -36499.996 -36499.996 -36758.894 -36758.894 250.39588 250.39588 160410.96 160410.96 2.7816809 2.7816809 Loop time of 202.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.243 hours/ns, 4.939 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202 | 202 | 202 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075394 | 0.075394 | 0.075394 | 0.0 | 0.04 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.36389 | 0.36389 | 0.36389 | 0.0 | 0.18 Other | | 0.03331 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7770.00 ave 7770 max 7770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555302.0 ave 555302 max 555302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555302 Ave neighs/atom = 69.412750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.70100337522, Press = -3.95940820351695 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36499.996 -36499.996 -36758.894 -36758.894 250.39588 250.39588 160410.96 160410.96 2.7816809 2.7816809 7000 -36505.782 -36505.782 -36771.297 -36771.297 256.79595 256.79595 160492.04 160492.04 -443.66624 -443.66624 Loop time of 209.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.220 hours/ns, 4.771 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.09 | 209.09 | 209.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055186 | 0.055186 | 0.055186 | 0.0 | 0.03 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.41209 | 0.41209 | 0.41209 | 0.0 | 0.20 Other | | 0.0333 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807.00 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554872.0 ave 554872 max 554872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554872 Ave neighs/atom = 69.359000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.103480768122, Press = 4.7687387448144 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36505.782 -36505.782 -36771.297 -36771.297 256.79595 256.79595 160492.04 160492.04 -443.66624 -443.66624 8000 -36497.859 -36497.859 -36762.565 -36762.565 256.01375 256.01375 160300.17 160300.17 962.88084 962.88084 Loop time of 209.597 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.221 hours/ns, 4.771 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.08 | 209.08 | 209.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094932 | 0.094932 | 0.094932 | 0.0 | 0.05 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.37025 | 0.37025 | 0.37025 | 0.0 | 0.18 Other | | 0.05313 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7778.00 ave 7778 max 7778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555896.0 ave 555896 max 555896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555896 Ave neighs/atom = 69.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.053949138222, Press = -0.480113659981116 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36497.859 -36497.859 -36762.565 -36762.565 256.01375 256.01375 160300.17 160300.17 962.88084 962.88084 9000 -36505.855 -36505.855 -36764.59 -36764.59 250.2389 250.2389 160555.92 160555.92 -855.04 -855.04 Loop time of 205.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.420 ns/day, 57.080 hours/ns, 4.866 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 | 205.05 | 205.05 | 205.05 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05503 | 0.05503 | 0.05503 | 0.0 | 0.03 Output | 8.63e-05 | 8.63e-05 | 8.63e-05 | 0.0 | 0.00 Modify | 0.34576 | 0.34576 | 0.34576 | 0.0 | 0.17 Other | | 0.03314 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780.00 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555608.0 ave 555608 max 555608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555608 Ave neighs/atom = 69.451000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079918677479, Press = 0.279989486060852 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36505.855 -36505.855 -36764.59 -36764.59 250.2389 250.2389 160555.92 160555.92 -855.04 -855.04 10000 -36500.67 -36500.67 -36757.73 -36757.73 248.61922 248.61922 160378.82 160378.82 249.45775 249.45775 Loop time of 206.194 on 1 procs for 1000 steps with 8000 atoms Performance: 0.419 ns/day, 57.276 hours/ns, 4.850 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.65 | 205.65 | 205.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053898 | 0.053898 | 0.053898 | 0.0 | 0.03 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.39193 | 0.39193 | 0.39193 | 0.0 | 0.19 Other | | 0.09313 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719.00 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554840.0 ave 554840 max 554840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554840 Ave neighs/atom = 69.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.143852293821, Press = 0.833321259972472 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36500.67 -36500.67 -36757.73 -36757.73 248.61922 248.61922 160378.82 160378.82 249.45775 249.45775 11000 -36500.343 -36500.343 -36766.365 -36766.365 257.28641 257.28641 160485.54 160485.54 -394.25989 -394.25989 Loop time of 202.795 on 1 procs for 1000 steps with 8000 atoms Performance: 0.426 ns/day, 56.332 hours/ns, 4.931 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.28 | 202.28 | 202.28 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054452 | 0.054452 | 0.054452 | 0.0 | 0.03 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.39134 | 0.39134 | 0.39134 | 0.0 | 0.19 Other | | 0.07328 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7722.00 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555006.0 ave 555006 max 555006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555006 Ave neighs/atom = 69.375750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.183016619085, Press = 0.300939716961098 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36500.343 -36500.343 -36766.365 -36766.365 257.28641 257.28641 160485.54 160485.54 -394.25989 -394.25989 12000 -36505.034 -36505.034 -36760.56 -36760.56 247.13546 247.13546 160370.24 160370.24 312.03708 312.03708 Loop time of 209.324 on 1 procs for 1000 steps with 8000 atoms Performance: 0.413 ns/day, 58.146 hours/ns, 4.777 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.79 | 208.79 | 208.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054988 | 0.054988 | 0.054988 | 0.0 | 0.03 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.44041 | 0.44041 | 0.44041 | 0.0 | 0.21 Other | | 0.03355 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738.00 ave 7738 max 7738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555250.0 ave 555250 max 555250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555250 Ave neighs/atom = 69.406250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336169022867, Press = -0.422375248374333 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36505.034 -36505.034 -36760.56 -36760.56 247.13546 247.13546 160370.24 160370.24 312.03708 312.03708 13000 -36498.202 -36498.202 -36758.88 -36758.88 252.11837 252.11837 160475.72 160475.72 -218.16253 -218.16253 Loop time of 205.125 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 56.979 hours/ns, 4.875 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 | 204.68 | 204.68 | 204.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055492 | 0.055492 | 0.055492 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.35198 | 0.35198 | 0.35198 | 0.0 | 0.17 Other | | 0.03327 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7726.00 ave 7726 max 7726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555412.0 ave 555412 max 555412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555412 Ave neighs/atom = 69.426500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367289890084, Press = 1.05413674396106 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36498.202 -36498.202 -36758.88 -36758.88 252.11837 252.11837 160475.72 160475.72 -218.16253 -218.16253 14000 -36503.597 -36503.597 -36758.945 -36758.945 246.96312 246.96312 160428.93 160428.93 -111.83946 -111.83946 Loop time of 205.477 on 1 procs for 1000 steps with 8000 atoms Performance: 0.420 ns/day, 57.077 hours/ns, 4.867 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.04 | 205.04 | 205.04 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054349 | 0.054349 | 0.054349 | 0.0 | 0.03 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.35405 | 0.35405 | 0.35405 | 0.0 | 0.17 Other | | 0.03321 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7733.00 ave 7733 max 7733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554812.0 ave 554812 max 554812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554812 Ave neighs/atom = 69.351500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333091134329, Press = -1.26579311313658 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36503.597 -36503.597 -36758.945 -36758.945 246.96312 246.96312 160428.93 160428.93 -111.83946 -111.83946 15000 -36504.28 -36504.28 -36765.738 -36765.738 252.87229 252.87229 160438.29 160438.29 -193.48381 -193.48381 Loop time of 206.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.418 ns/day, 57.436 hours/ns, 4.836 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 | 206.34 | 206.34 | 206.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055462 | 0.055462 | 0.055462 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.33742 | 0.33742 | 0.33742 | 0.0 | 0.16 Other | | 0.03337 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723.00 ave 7723 max 7723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554678.0 ave 554678 max 554678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554678 Ave neighs/atom = 69.334750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.309788204933, Press = 1.77240608155261 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36504.28 -36504.28 -36765.738 -36765.738 252.87229 252.87229 160438.29 160438.29 -193.48381 -193.48381 16000 -36503.236 -36503.236 -36765.163 -36765.163 253.3261 253.3261 160411.29 160411.29 -13.441769 -13.441769 Loop time of 201.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.908 hours/ns, 4.968 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 | 200.81 | 200.81 | 200.81 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076785 | 0.076785 | 0.076785 | 0.0 | 0.04 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.35331 | 0.35331 | 0.35331 | 0.0 | 0.18 Other | | 0.03314 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660.00 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555074.0 ave 555074 max 555074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555074 Ave neighs/atom = 69.384250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24028179934, Press = -1.54421452878546 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36503.236 -36503.236 -36765.163 -36765.163 253.3261 253.3261 160411.29 160411.29 -13.441769 -13.441769 17000 -36501.027 -36501.027 -36763.421 -36763.421 253.77796 253.77796 160484.6 160484.6 -360.79585 -360.79585 Loop time of 192.494 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.470 hours/ns, 5.195 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.04 | 192.04 | 192.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05445 | 0.05445 | 0.05445 | 0.0 | 0.03 Output | 5.7e-05 | 5.7e-05 | 5.7e-05 | 0.0 | 0.00 Modify | 0.3469 | 0.3469 | 0.3469 | 0.0 | 0.18 Other | | 0.05343 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7677.00 ave 7677 max 7677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555166.0 ave 555166 max 555166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555166 Ave neighs/atom = 69.395750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.287375312717, Press = 1.58277226097447 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36501.027 -36501.027 -36763.421 -36763.421 253.77796 253.77796 160484.6 160484.6 -360.79585 -360.79585 18000 -36497.615 -36497.615 -36759.975 -36759.975 253.74512 253.74512 160382.11 160382.11 318.7891 318.7891 Loop time of 202.826 on 1 procs for 1000 steps with 8000 atoms Performance: 0.426 ns/day, 56.341 hours/ns, 4.930 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.38 | 202.38 | 202.38 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054252 | 0.054252 | 0.054252 | 0.0 | 0.03 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.35346 | 0.35346 | 0.35346 | 0.0 | 0.17 Other | | 0.03337 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7654.00 ave 7654 max 7654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555194.0 ave 555194 max 555194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555194 Ave neighs/atom = 69.399250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.321555491903, Press = -0.843604128266578 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36497.615 -36497.615 -36759.975 -36759.975 253.74512 253.74512 160382.11 160382.11 318.7891 318.7891 19000 -36505.168 -36505.168 -36765.394 -36765.394 251.6813 251.6813 160443.97 160443.97 -130.19544 -130.19544 Loop time of 184.441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.234 hours/ns, 5.422 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.02 | 184.02 | 184.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053855 | 0.053855 | 0.053855 | 0.0 | 0.03 Output | 6.23e-05 | 6.23e-05 | 6.23e-05 | 0.0 | 0.00 Modify | 0.33498 | 0.33498 | 0.33498 | 0.0 | 0.18 Other | | 0.03287 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744.00 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555102.0 ave 555102 max 555102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555102 Ave neighs/atom = 69.387750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378455404084, Press = 0.865409241863949 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36505.168 -36505.168 -36765.394 -36765.394 251.6813 251.6813 160443.97 160443.97 -130.19544 -130.19544 20000 -36502.602 -36502.602 -36762.957 -36762.957 251.80569 251.80569 160441.07 160441.07 -72.965866 -72.965866 Loop time of 184.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.351 hours/ns, 5.409 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.4 | 184.4 | 184.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074077 | 0.074077 | 0.074077 | 0.0 | 0.04 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.35078 | 0.35078 | 0.35078 | 0.0 | 0.19 Other | | 0.0333 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7638.00 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555392.0 ave 555392 max 555392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555392 Ave neighs/atom = 69.424000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36088073838, Press = -0.207980614763846 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36502.602 -36502.602 -36762.957 -36762.957 251.80569 251.80569 160441.07 160441.07 -72.965866 -72.965866 21000 -36502.652 -36502.652 -36762.164 -36762.164 250.99086 250.99086 70.53 160570.53 140.91395 140.91395 Loop time of 184.513 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.254 hours/ns, 5.420 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.08 | 184.08 | 184.08 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05432 | 0.05432 | 0.05432 | 0.0 | 0.03 Output | 6.83e-05 | 6.83e-05 | 6.83e-05 | 0.0 | 0.00 Modify | 0.34127 | 0.34127 | 0.34127 | 0.0 | 0.18 Other | | 0.03456 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676.00 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553256.0 ave 553256 max 553256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553256 Ave neighs/atom = 69.157000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.478268269396, Press = 1.2118889774245 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36419.099 -36419.099 -36722.093 -36722.093 293.04381 293.04381 160570.53 160570.53 140.91395 140.91395 22000 -36412.146 -36412.146 -36717.789 -36717.789 295.60704 295.60704 160662.65 160662.65 -458.68588 -458.68588 Loop time of 185.616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.465 ns/day, 51.560 hours/ns, 5.387 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.16 | 185.16 | 185.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079098 | 0.079098 | 0.079098 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.34121 | 0.34121 | 0.34121 | 0.0 | 0.18 Other | | 0.0331 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674.00 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553014.0 ave 553014 max 553014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553014 Ave neighs/atom = 69.126750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.500551044344, Press = 0.442634540841189 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36412.146 -36412.146 -36717.789 -36717.789 295.60704 295.60704 160662.65 160662.65 -458.68588 -458.68588 23000 -36418.161 -36418.161 -36723.518 -36723.518 295.32985 295.32985 160729.28 160729.28 -918.04902 -918.04902 Loop time of 174.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.496 ns/day, 48.436 hours/ns, 5.735 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 | 173.97 | 173.97 | 173.97 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054037 | 0.054037 | 0.054037 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.30949 | 0.30949 | 0.30949 | 0.0 | 0.18 Other | | 0.03276 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666.00 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552182.0 ave 552182 max 552182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552182 Ave neighs/atom = 69.022750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.523890455827, Press = -0.182879913113582 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36418.161 -36418.161 -36723.518 -36723.518 295.32985 295.32985 160729.28 160729.28 -918.04902 -918.04902 24000 -36418.679 -36418.679 -36722.153 -36722.153 293.50877 293.50877 160704.49 160704.49 -800.62673 -800.62673 Loop time of 172.711 on 1 procs for 1000 steps with 8000 atoms Performance: 0.500 ns/day, 47.975 hours/ns, 5.790 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 | 172.31 | 172.31 | 172.31 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053617 | 0.053617 | 0.053617 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.31044 | 0.31044 | 0.31044 | 0.0 | 0.18 Other | | 0.03301 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645.00 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552964.0 ave 552964 max 552964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552964 Ave neighs/atom = 69.120500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.501444020418, Press = -0.274834961635903 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36418.679 -36418.679 -36722.153 -36722.153 293.50877 293.50877 160704.49 160704.49 -800.62673 -800.62673 25000 -36429.494 -36429.494 -36724.288 -36724.288 285.11372 285.11372 160605.03 160605.03 -225.18954 -225.18954 Loop time of 172.011 on 1 procs for 1000 steps with 8000 atoms Performance: 0.502 ns/day, 47.781 hours/ns, 5.814 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 | 171.61 | 171.61 | 171.61 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053019 | 0.053019 | 0.053019 | 0.0 | 0.03 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31129 | 0.31129 | 0.31129 | 0.0 | 0.18 Other | | 0.0327 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653.00 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552484.0 ave 552484 max 552484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552484 Ave neighs/atom = 69.060500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.456704765189, Press = -0.167084398953939 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36429.494 -36429.494 -36724.288 -36724.288 285.11372 285.11372 160605.03 160605.03 -225.18954 -225.18954 26000 -36417.473 -36417.473 -36725.537 -36725.537 297.94841 297.94841 160567.65 160567.65 99.231907 99.231907 Loop time of 173.054 on 1 procs for 1000 steps with 8000 atoms Performance: 0.499 ns/day, 48.071 hours/ns, 5.779 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 | 172.65 | 172.65 | 172.65 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05437 | 0.05437 | 0.05437 | 0.0 | 0.03 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.31094 | 0.31094 | 0.31094 | 0.0 | 0.18 Other | | 0.03658 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7587.00 ave 7587 max 7587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553358.0 ave 553358 max 553358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553358 Ave neighs/atom = 69.169750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396137025094, Press = -0.0725033881296089 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36417.473 -36417.473 -36725.537 -36725.537 297.94841 297.94841 160567.65 160567.65 99.231907 99.231907 27000 -36426.43 -36426.43 -36726.932 -36726.932 290.63487 290.63487 160539.59 160539.59 259.49598 259.49598 Loop time of 171.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.707 hours/ns, 5.823 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 | 171.35 | 171.35 | 171.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053793 | 0.053793 | 0.053793 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.31059 | 0.31059 | 0.31059 | 0.0 | 0.18 Other | | 0.03288 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711.00 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553348.0 ave 553348 max 553348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553348 Ave neighs/atom = 69.168500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.318858213706, Press = 0.435247633372127 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36426.43 -36426.43 -36726.932 -36726.932 290.63487 290.63487 160539.59 160539.59 259.49598 259.49598 28000 -36419.422 -36419.422 -36719.702 -36719.702 290.41938 290.41938 160600.79 160600.79 -139.27238 -139.27238 Loop time of 166.465 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.240 hours/ns, 6.007 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 | 166.08 | 166.08 | 166.08 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052451 | 0.052451 | 0.052451 | 0.0 | 0.03 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.30513 | 0.30513 | 0.30513 | 0.0 | 0.18 Other | | 0.03205 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7655.00 ave 7655 max 7655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553488.0 ave 553488 max 553488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553488 Ave neighs/atom = 69.186000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.291137169731, Press = 0.296286373188841 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36419.422 -36419.422 -36719.702 -36719.702 290.41938 290.41938 160600.79 160600.79 -139.27238 -139.27238 29000 -36407.531 -36407.531 -36717.222 -36717.222 299.52179 299.52179 160606.29 160606.29 -80.348212 -80.348212 Loop time of 167.051 on 1 procs for 1000 steps with 8000 atoms Performance: 0.517 ns/day, 46.403 hours/ns, 5.986 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 | 166.66 | 166.66 | 166.66 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053073 | 0.053073 | 0.053073 | 0.0 | 0.03 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.30455 | 0.30455 | 0.30455 | 0.0 | 0.18 Other | | 0.03238 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7747.00 ave 7747 max 7747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552858.0 ave 552858 max 552858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552858 Ave neighs/atom = 69.107250 Neighbor list builds = 0 Dangerous builds = 0 160582.881172305 LAMMPS calculation completed