LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1881938 3.1881938 3.1881938 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.881938 31.881938 31.881938) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 32406.6499404182 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17707.756 -17707.756 -17773.168 -17773.168 253.15 253.15 32406.65 32406.65 2155.845 2155.845 1000 -17641.137 -17641.137 -17709.116 -17709.116 263.08788 263.08788 32485.366 32485.366 1254.3767 1254.3767 Loop time of 213.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.404 ns/day, 59.397 hours/ns, 4.677 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 | 213.59 | 213.59 | 213.59 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054849 | 0.054849 | 0.054849 | 0.0 | 0.03 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.14503 | 0.14503 | 0.14503 | 0.0 | 0.07 Other | | 0.04074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17641.137 -17641.137 -17709.116 -17709.116 263.08788 263.08788 32485.366 32485.366 1254.3767 1254.3767 2000 -17641.123 -17641.123 -17707.34 -17707.34 256.266 256.266 32501.031 32501.031 -33.317528 -33.317528 Loop time of 211.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.408 ns/day, 58.815 hours/ns, 4.723 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.45 | 211.45 | 211.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065573 | 0.065573 | 0.065573 | 0.0 | 0.03 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.21063 | 0.21063 | 0.21063 | 0.0 | 0.10 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 minHistogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17620.198 -17620.198 -17695.102 -17695.102 289.8853 289.8853 32557.253 32557.253 -3488.2631 -3488.2631 3000 -17622.818 -17622.818 -17694.818 -17694.818 278.64817 278.64817 32466.913 32466.913 4673.2869 4673.2869 Loop time of 213.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.405 ns/day, 59.248 hours/ns, 4.688 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.06 | 213.06 | 213.06 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045335 | 0.045335 | 0.045335 | 0.0 | 0.02 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.17595 | 0.17595 | 0.17595 | 0.0 | 0.08 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17622.818 -17622.818 -17694.818 -17694.818 278.64817 278.64817 32466.913 32466.913 4673.2869 4673.2869 4000 -17618.093 -17618.093 -17695.33 -17695.33 298.91479 298.91479 32548.687 32548.687 -2676.9138 -2676.9138 Loop time of 212.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.408 ns/day, 58.894 hours/ns, 4.717 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.73 | 211.73 | 211.73 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068288 | 0.068288 | 0.068288 | 0.0 | 0.03 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.20602 | 0.20602 | 0.20602 | 0.0 | 0.10 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17618.093 -17618.093 -17695.33 -17695.33 298.91479 298.91479 32548.687 32548.687 -2676.9138 -2676.9138 5000 -17621.722 -17621.722 -17695.23 -17695.23 284.48289 284.48289 32504.534 32504.534 1332.1919 1332.1919 Loop time of 211.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.408 ns/day, 58.859 hours/ns, 4.719 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.69 | 211.69 | 211.69 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 0.01 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.06 Other | | 0.05507 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.375164174915, Press = -70.0066753563809 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17621.722 -17621.722 -17695.23 -17695.23 284.48289 284.48289 32504.534 32504.534 1332.1919 1332.1919 6000 -17619.896 -17619.896 -17693.45 -17693.45 284.66132 284.66132 32511.647 32511.647 684.07412 684.07412 Loop time of 212.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.406 ns/day, 59.110 hours/ns, 4.699 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.51 | 212.51 | 212.51 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09572 | 0.09572 | 0.09572 | 0.0 | 0.04 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.13577 | 0.13577 | 0.13577 | 0.0 | 0.06 Other | | 0.05333 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000162155852, Press = -12.3003762908577 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17619.896 -17619.896 -17693.45 -17693.45 284.66132 284.66132 32511.647 32511.647 684.07412 684.07412 7000 -17622.625 -17622.625 -17696.408 -17696.408 285.54644 285.54644 32560.404 32560.404 -3921.8698 -3921.8698 Loop time of 209.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.294 hours/ns, 4.765 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.64 | 209.64 | 209.64 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 0.01 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.08 Other | | 0.03105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919916965063, Press = 15.3374801062642 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17622.625 -17622.625 -17696.408 -17696.408 285.54644 285.54644 32560.404 32560.404 -3921.8698 -3921.8698 8000 -17618.463 -17618.463 -17703.511 -17703.511 329.14302 329.14302 32487.869 32487.869 2481.718 2481.718 Loop time of 187.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.460 ns/day, 52.133 hours/ns, 5.328 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.51 | 187.51 | 187.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 0.01 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.13012 | 0.13012 | 0.13012 | 0.0 | 0.07 Other | | 0.01204 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439817864484, Press = -25.3353442235588 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17618.463 -17618.463 -17703.511 -17703.511 329.14302 329.14302 32487.869 32487.869 2481.718 2481.718 9000 -17619.065 -17619.065 -17694.47 -17694.47 291.82371 291.82371 32539.201 32539.201 -1666.375 -1666.375 Loop time of 191.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.451 ns/day, 53.248 hours/ns, 5.217 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.41 | 191.41 | 191.41 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026434 | 0.026434 | 0.026434 | 0.0 | 0.01 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.2504 | 0.2504 | 0.2504 | 0.0 | 0.13 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min gram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.18639832712, Press = 22.2696127089176 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17641.783 -17641.783 -17708.965 -17708.965 260.00024 260.00024 32530.722 32530.722 -3008.9306 -3008.9306 10000 -17642.556 -17642.556 -17708.21 -17708.21 254.0903 254.0903 32523.892 32523.892 -2237.5609 -2237.5609 Loop time of 184.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.292 hours/ns, 5.416 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.47 | 184.47 | 184.47 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04718 | 0.04718 | 0.04718 | 0.0 | 0.03 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.12036 | 0.12036 | 0.12036 | 0.0 | 0.07 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178278859021, Press = 4.05507714828689 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17642.556 -17642.556 -17708.21 -17708.21 254.0903 254.0903 32523.892 32523.892 -2237.5609 -2237.5609 11000 -17641.145 -17641.145 -17700.121 -17700.121 228.24227 228.24227 32533.34 32533.34 -2434.339 -2434.339 Loop time of 184.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.229 hours/ns, 5.422 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.16 | 184.16 | 184.16 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 0.01 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.2096 | 0.2096 | 0.2096 | 0.0 | 0.11 Other | | 0.03442 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272795155996, Press = 7.54883915868464 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17641.145 -17641.145 -17700.121 -17700.121 228.24227 228.24227 32533.34 32533.34 -2434.339 -2434.339 12000 -17641.444 -17641.444 -17709.06 -17709.06 261.68302 261.68302 32526.301 32526.301 -2492.1673 -2492.1673 Loop time of 168.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.746 hours/ns, 5.942 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.12 | 168.12 | 168.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 0.01 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.08 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.268365747122, Press = 2.59631144700085 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17641.444 -17641.444 -17709.06 -17709.06 261.68302 261.68302 32526.301 32526.301 -2492.1673 -2492.1673 13000 -17642.096 -17642.096 -17697.641 -17697.641 214.9638 214.9638 32493.918 32493.918 1353.7983 1353.7983 Loop time of 172.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.824 hours/ns, 5.808 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.91 | 171.91 | 171.91 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065091 | 0.065091 | 0.065091 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.09 Other | | 0.04085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.199668209441, Press = 8.38547746541643 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17642.096 -17642.096 -17697.641 -17697.641 214.9638 214.9638 32493.918 32493.918 1353.7983 1353.7983 14000 -17642.664 -17642.664 -17711.27 -17711.27 265.51368 265.51368 32493.634 32493.634 274.69064 274.69064 Loop time of 157.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.756 hours/ns, 6.348 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.34 | 157.34 | 157.34 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025334 | 0.025334 | 0.025334 | 0.0 | 0.02 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.08 Other | | 0.03085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.103007056695, Press = 4.60207054816615 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17642.664 -17642.664 -17711.27 -17711.27 265.51368 265.51368 32493.634 32493.634 274.69064 274.69064 15000 -17640.859 -17640.859 -17702.417 -17702.417 238.23415 238.23415 32463.568 32463.568 3842.3188 3842.3188 Loop time of 157.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.858 hours/ns, 6.334 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.74 | 157.74 | 157.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 0.02 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.091179 | 0.091179 | 0.091179 | 0.0 | 0.06 Other | | 0.03099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121067127765, Press = 4.90053138060859 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17640.859 -17640.859 -17702.417 -17702.417 238.23415 238.23415 32463.568 32463.568 3842.3188 3842.3188 16000 -17643.461 -17643.461 -17710.357 -17710.357 258.89318 258.89318 32495.3 32495.3 128.26479 128.26479 Loop time of 158.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.000 hours/ns, 6.313 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.23 | 158.23 | 158.23 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065591 | 0.065591 | 0.065591 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.091462 | 0.091462 | 0.091462 | 0.0 | 0.06 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.072273664156, Press = 7.24180259357911 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17643.461 -17643.461 -17710.357 -17710.357 258.89318 258.89318 32495.3 32495.3 128.26479 128.26479 17000 -17640.878 -17640.878 -17707.531 -17707.531 257.95383 257.95383 32483.094 32483.094 1701.7276 1701.7276 Loop time of 153.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.504 hours/ns, 6.535 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.77 | 152.77 | 152.77 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045214 | 0.045214 | 0.045214 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18693 | 0.18693 | 0.18693 | 0.0 | 0.12 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.062779533997, Press = 3.64662005052762 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17640.878 -17640.878 -17707.531 -17707.531 257.95383 257.95383 32483.094 32483.094 1701.7276 1701.7276 18000 -17641.744 -17641.744 -17707.842 -17707.842 255.80515 255.80515 32493.731 32493.731 626.84568 626.84568 Loop time of 168.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.932 hours/ns, 5.919 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.71 | 168.71 | 168.71 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 0.01 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.18654 | 0.18654 | 0.18654 | 0.0 | 0.11 Other | | 0.03085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971797960687, Pres, Press = -3.68549240854899 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17621.485 -17621.485 -17697.57 -17697.57 294.45798 294.45798 32496.938 32496.938 1887.516 1887.516 19000 -17620.787 -17620.787 -17694.678 -17694.678 285.96594 285.96594 32491.193 32491.193 2614.3289 2614.3289 Loop time of 186.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.463 ns/day, 51.890 hours/ns, 5.353 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.52 | 186.52 | 186.52 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045359 | 0.045359 | 0.045359 | 0.0 | 0.02 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.23122 | 0.23122 | 0.23122 | 0.0 | 0.12 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.051092962281, Press = 8.39110073441342 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17620.787 -17620.787 -17694.678 -17694.678 285.96594 285.96594 32491.193 32491.193 2614.3289 2614.3289 20000 -17623.806 -17623.806 -17698.065 -17698.065 287.39126 287.39126 32554.499 32554.499 -3582.3195 -3582.3195 Loop time of 192.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.498 hours/ns, 5.192 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.42 | 192.42 | 192.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026369 | 0.026369 | 0.026369 | 0.0 | 0.01 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.07 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.139883020702, Press = -1.98175398981008 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17623.806 -17623.806 -17698.065 -17698.065 287.39126 287.39126 32554.499 32554.499 -3582.3195 -3582.3195 21000 -17620.44 -17620.44 -17693.156 -17693.156 281.42057 281.42057 32495.472 32495.472 2361.0063 2361.0063 Loop time of 184.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.469 ns/day, 51.168 hours/ns, 5.429 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.98 | 183.98 | 183.98 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04576 | 0.04576 | 0.04576 | 0.0 | 0.02 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 0.09 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.068367994989, Press = 1.24195899460814 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17620.44 -17620.44 -17693.156 -17693.156 281.42057 281.42057 32495.472 32495.472 2361.0063 2361.0063 22000 -17623.311 -17623.311 -17697.787 -17697.787 288.22967 288.22967 32526.416 32526.416 -921.17895 -921.17895 Loop time of 176.132 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.926 hours/ns, 5.678 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.96 | 175.96 | 175.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025826 | 0.025826 | 0.025826 | 0.0 | 0.01 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.07 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048956754116, Press = 6.01997132691114 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17623.311 -17623.311 -17697.787 -17697.787 288.22967 288.22967 32526.416 32526.416 -921.17895 -921.17895 23000 -17619.803 -17619.803 -17697.998 -17697.998 302.62319 302.62319 32516.936 32516.936 99.067796 99.067796 Loop time of 159.157 on 1 procs for 1000 steps with 2000 atoms Performance: 0.543 ns/day, 44.210 hours/ns, 6.283 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.89 | 158.89 | 158.89 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065458 | 0.0654496 | 0.085496 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.091098 | 0.091098 | 0.091098 | 0.0 | 0.06 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.572994116661, Press = 1.52365743711932 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17610.36 -17610.36 -17690.376 -17690.376 309.66992 309.66992 32508.495 32508.495 1733.5415 1733.5415 24000 -17609.831 -17609.831 -17693.545 -17693.545 323.98406 323.98406 32552.533 32552.533 -2484.4271 -2484.4271 Loop time of 167.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.399 hours/ns, 5.987 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.85 | 166.85 | 166.85 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025371 | 0.025371 | 0.025371 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.09 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.563972367469, Press = -0.593911339603652 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17609.831 -17609.831 -17693.545 -17693.545 323.98406 323.98406 32552.533 32552.533 -2484.4271 -2484.4271 25000 -17608.798 -17608.798 -17689.116 -17689.116 310.83825 310.83825 32498.441 32498.441 2793.1874 2793.1874 Loop time of 175.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.832 hours/ns, 5.688 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.55 | 175.55 | 175.55 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065407 | 0.065407 | 0.065407 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.09 Other | | 0.03309 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.600536370758, Press = -0.292262654029627 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17608.798 -17608.798 -17689.116 -17689.116 310.83825 310.83825 32498.441 32498.441 2793.1874 2793.1874 26000 -17609.917 -17609.917 -17690.585 -17690.585 312.19449 312.19449 32491.124 32491.124 3271.0383 3271.0383 Loop time of 165.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 46.004 hours/ns, 6.038 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.36 | 165.36 | 165.36 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087267 | 0.087267 | 0.087267 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.09 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.584070419531, Press = 1.38306619151084 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17609.917 -17609.917 -17690.585 -17690.585 312.19449 312.19449 32491.124 32491.124 3271.0383 3271.0383 27000 -17613.729 -17613.729 -17692.135 -17692.135 303.44139 303.44139 32535.264 32535.264 -1079.7902 -1079.7902 Loop time of 159.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.541 ns/day, 44.401 hours/ns, 6.256 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.64 | 159.64 | 159.64 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065373 | 0.065373 | 0.065373 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.08 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.592166266538, Press = 2.67720749092536 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17613.729 -17613.729 -17692.255.97776 255.97776 32506.74 32506.74 -343.73108 -343.73108 28000 -17644.16 -17644.16 -17707.751 -17707.751 246.10694 246.10694 32482.75 32482.75 1455.6601 1455.6601 Loop time of 167.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.585 hours/ns, 5.963 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.48 | 167.48 | 167.48 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045762 | 0.045762 | 0.045762 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.09 Other | | 0.03108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.194845239068, Press = 3.20354725014877 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17644.16 -17644.16 -17707.751 -17707.751 246.10694 246.10694 32482.75 32482.75 1455.6601 1455.6601 29000 -17641.776 -17641.776 -17704.881 -17704.881 244.2234 244.2234 32506.841 32506.841 -448.65379 -448.65379 Loop time of 135.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.638 ns/day, 37.609 hours/ns, 7.386 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.17 | 135.17 | 135.17 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 0.02 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.19104 | 0.19104 | 0.19104 | 0.0 | 0.14 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171424988551, Press = 2.89526403890539 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17641.776 -17641.776 -17704.881 -17704.881 244.2234 244.2234 32506.841 32506.841 -448.65379 -448.65379 30000 -17641.347 -17641.347 -17704.622 -17704.622 244.87935 244.87935 32533.083 32533.083 -2773.0194 -2773.0194 Loop time of 129.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.107 hours/ns, 7.693 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------------------------- Pair | 131.8 | 131.8 | 131.8 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045581 | 0.045581 | 0.045581 | 0.0 | 0.03 Output | 6.39e-05 | 6.39e-05 | 6.39e-05 | 0.0 | 0.00 Modify | 0.098813 | 0.098813 | 0.098813 | 0.0 | 0.07 Other | | 0.03106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.051520709321, Press = 1.22763674128888 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17620.201 -17620.201 -17700.334 -17700.334 310.12349 310.12349 32528.324 32528.324 -1305.672 -1305.672 31000 -17619.833 -17619.833 -17697.435 -17697.435 300.32973 300.32973 32460.966 32460.966 5220.3708 5220.3708 Loop time of 129.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.850 hours/ns, 7.748 timesteps/s 78.0% 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 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 0.02 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11181 | 0.11181 | 0.11181 | 0.0 | 0.09 Other | | 0.04104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031956997177, Press = 2.72455905191791 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17619.833 -17619.833 -17697.435 -17697.435 300.32973 300.32973 32460.966 32460.966 5220.3708 5220.3708 32000 -17622.688 -17622.688 -17697.001 -17697.001 287.59961 287.59961 32542.486 32542.486 -2303.2204 -2303.2204 Loop time of 118.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.913 hours/ns, 8.440 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 | 118.3 | 118.3 | 118.3 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045329 | 0.045329 | 0.045329 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.11 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.058567755116, Press = 0.416662308116906 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17622.688 -17622.688 -17697.001 -17697.001 287.59961 287.59961 32542.486 32542.486 -2303.2204 -2303.2204 33000 -17618.836 -17618.836 -17694.966 -17694.966 294.62964 294.62964 32499.349 32499.349 1795.805 1795.805 Loop time of 119.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.213 hours/ns, 8.364 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.44 | 119.44 | 119.44 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025252 | 0.025252 | 0.025252 | 0.0 | 0.02 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.092698 | 0.092698 | 0.092698 | 0.0 | 0.08 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078794811106, Press = -0.552379736825374 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17618.836 -17618.836 -17694.966 -17694.966 294.62964 294.62964 32499.349 32499.349 1795.805 1795.805 34000 -17620.415 -17620.415 -17697.093 -17697.093 296.75406 296.75406 32543.108 32543.108 -2442.6821 -2442.6821 Loop time of 120.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.715 ns/day, 33.545 hours/ns, 8.281 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 | 120.63 | 120.63 | 120.63 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 0.02 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.091568 | 0.091568 | 0.091568 | 0.0 | 0.08 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.061090400405, Press = 0.884271901530057 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17620.415 -17620.415 -17697.093 -17697.093 296.75406 296.75406 32543.108 32543.108 -2442.6821 -2442.6821 35000 -17618.268 -17618.268 -17695.017 -17695.017 297.02639 297.02639 32497.278 32497.278 2116.5324 2116.5324 Loop time of 115.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.181 hours/ns, 8.632 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 | 115.72 | 115.72 | 115.72 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 0.02 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090608 | 0.090608 | 0.090608 | 0.0 | 0.08 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073873261113, Press = 0.793085953525121 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17618.268 -17618.268 -17695.017 -17695.017 297.02639 297.02639 32497.278 32497.278 2116.5324 2116.5324 36000 -17621.108 -17621.108 -17695.313 -17695.313 287.17881 287.17881 32547.83 32547.83 -2710.8822 -2710.8822 Loop time of 118.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.907 hours/ns, 8.441 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 | 118.32 | 118.32 | 118.32 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04532 | 0.04532 | 0.04532 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.090301 | 0.090301 | 0.090301 | 0.0 | 0.08 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066244868787, Press = 1.49785459316285 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17621.108 -17621.108 -17695.313 -17695.313 287.17881 287.17881 32547.83 32547.83 -2710.8822 -2710.8822 37000 -17619.786 -17619.786 -17694.859 -17694.859 290.53935 290.53935 32509.918 32509.918 779.96034 779.96034 Loop time of 118.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.731 ns/day, 32.820 hours/ns, 8.4 8.244 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 | 121.14 | 121.14 | 121.14 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 0.02 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.794022294548, Press = 0.261224831467633 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17609.794 -17609.794 -17694.144 -17694.144 326.4418 326.4418 32511.769 32511.769 1103.3064 1103.3064 38000 -17610.007 -17610.007 -17686.84 -17686.84 297.35026 297.35026 32492.745 32492.745 3399.697 3399.697 Loop time of 120.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.719 ns/day, 33.394 hours/ns, 8.318 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 | 120.07 | 120.07 | 120.07 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 0.02 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.09 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818134439106, Press = -0.0235169324676841 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17610.007 -17610.007 -17686.84 -17686.84 297.35026 297.35026 32492.745 32492.745 3399.697 3399.697 39000 -17609.68 -17609.68 -17689.084 -17689.084 307.30154 307.30154 32522.395 32522.395 506.38052 506.38052 Loop time of 120.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.717 ns/day, 33.488 hours/ns, 8.295 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 | 120.38 | 120.38 | 120.38 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075605 | 0.075605 | 0.075605 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.092226 | 0.092226 | 0.092226 | 0.0 | 0.08 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870089003295, Press = 1.74796975969292 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17609.68 -17609.68 -17689.084 -17689.084 307.30154 307.30154 32522.395 32522.395 506.38052 506.38052 40000 -17609.292 -17609.292 -17692.29 -17692.29 321.21143 321.21143 32514.771 32514.771 1053.6 1053.6 Loop time of 107.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.992 hours/ns, 9.262 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.84 | 107.84 | 107.84 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 0.02 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.09135 | 0.09135 | 0.09135 | 0.0 | 0.08 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976040750409, Press = 0.763178922288558 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17609.292 -17609.292 -17692.29 -17692.29 321.21143 321.21143 32514.771 32514.771 1053.6 1053.6 41000 -17607.37 -17607.37 -17686.881 -17686.881 307.71547 307.71547 32512.53 32512.53 1709.6957 1709.6957 Loop time of 105.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.292 hours/ns, 9.483 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.3 | 105.3 | 105.3 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045281 | 0.045281 | 0.045281 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090456 | 0.090456 | 0.090456 | 0.0 | 0.09 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98483999659, Press = 2.70204921649318 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17607.37 -17607.37 -17686.881 -17686.881 307.71547 307.71547 32512.53 32512.53 1709.6957 1709.6957 42000 -17608.781 -17608.781 -17686.847 -17686.847 302.12665 302.12665 32561.565 32561.565 -2797.0929 -2797.0929 Loop time of 106.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.687 hours/ns, 9.357 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.72 | 106.72 | 106.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025248 | 0.025248 | 0.025248 | 0.0 | 0.02 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.11 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003401695135, Press = 0.729598465196027 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17608.781 -17608.781 -17686.847 -17686.847 302.12665 302.12665 32561.565 32561.565 -2797.0929 -2797.0929 43000 -17614.214 -17614.214 -17694.03 -17694.03 308.89847 308.89847 32525.599 32525.599 -338.78278 -338.78278 Loop time of 109.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.394 hours/ns, 9.139 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.25 | 109.25 | 109.25 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025323 | 0.025323 | 0.025323 | 0.0 | 0.02 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956963761032, Press = -0.97581506056765 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17614.214 -17614.214 -17694.03 -17694.03 308.89847 308.89847 32525.599 32525.599 -338.78278 -338.78278 44000 -17610.701 -17610.701 -17690.058 -17690.058 307.11916 307.11916 32496.79 32496.79 2754.201 2754.201 Loop time of 105.505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.307 hours/ns, 9.478 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.38 | 105.38 | 105.38 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 0.02 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.090265 | 0.090265 | 0.090265 | 0.0 | 0.09 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944552855242, Press = 1.86793528792542 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17610.701 -17610.701 -17690.058 -17690.058 307.11916 307.11916 32496.79 32496.79 2754.201 2754.201 45000 -17605.302 -17605.302 -17688.007 -17688.007 320.07856 320.07856 32520.944 32520.944 1036.3604 1036.3604 Loop time of 108.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.001 hours/ns, 9.259 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.87 | 107.87 | 107.87 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025063 | 0.025063 | 0.025063 | 0.0 | 0.02 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.092123 | 0.092123 | 0.092123 | 0.0 | 0.09 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97410590744, Press = 1.73635522314057 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17605.302 -17605.302 -17688.007 -17688.007 320.07856 320.07856 32520.944 32520.944 1036.3604 1036.3604 46000 -17610.851 -17610.851 -17693.014 -17693.014 317.97904 317.97904 32542.834 32542.834 -1621.6886 -1621.6886 Loop time of 107.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.950 hours/ns, 9.275 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.67 | 107.67 | 107.67 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.090532 | 0.090532 | 0.090532 | 0.0 | 0.08 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177941521252, Press = 0.797926340414211 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17631.69 -17631.69 -17698.906 -17698.906 260.1327 260.1327 32517.777 32517.777 -534.36367 -534.36367 47000 -17627.934 -17627.934 -17698.467 -17698.467 272.96837 272.96837 32514.932 32514.932 -119.20122 -119.20122 Loop time of 106.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.696 hours/ns, 9.354 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.78 | 106.78 | 106.78 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.02 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.089484 | 0.089484 | 0.089484 | 0.0 | 0.08 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197379613438, Press = 1.42948929188936 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17627.934 -17627.934 -17698.467 -17698.467 272.96837 272.96837 32514.932 32514.932 -119.20122 -119.20122 48000 -17632.48 -17632.48 -17700.473 -17700.473 263.13809 263.13809 32483.356 32483.356 2520.7169 2520.7169 Loop time of 100.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 28.017 hours/ns, 9.915 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.74 | 100.74 | 100.74 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025185 | 0.025185 | 0.025185 | 0.0 | 0.02 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090167 | 0.090167 | 0.090167 | 0.0 | 0.09 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225546761833, Press = 1.96374937350604 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17632.48 -17632.48 -17700.473 -17700.473 263.13809 263.13809 32483.356 32483.356 2520.7169 2520.7169 49000 -17632.221 -17632.221 -17698.54 -17698.54 256.66036 256.66036 32466.542 32466.542 4188.5011 4188.5011 Loop time of 99.3671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.602 hours/ns, 10.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.241 | 99.241 | 99.241 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089947 | 0.089947 | 0.089947 | 0.0 | 0.09 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210206799809, Press = 2.05172343198969 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17632.221 -17632.221 -17698.54 -17698.54 256.66036 256.66036 32466.542 32466.542 4188.5011 4188.5011 50000 -17631.594 -17631.594 -17705.867 -17705.867 287.44469 287.44469 32481.749 32481.749 2138.6505 2138.6505 Loop time of 99.7713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.714 hours/ns, 10.023 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 | 99.646 | 99.646 | 99.646 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.089912 | 0.089912 | 0.089912 | 0.0 | 0.09 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 32509.6865086724 LAMMPS calculation completed