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 = 5.4320052 5.4320052 5.4320052 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.320052 54.320052 54.320052) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160280.441589376 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36754.336 -36754.336 -37036.76 -37036.76 273.15 273.15 160280.44 160280.44 1882.0927 1882.0927 1000 -36447.493 -36447.493 -36733.344 -36733.344 276.4644 276.4644 161129.93 161129.93 57.00127 57.00127 Loop time of 55.4062 on 1 procs for 1000 steps with 8000 atoms Performance: 1.559 ns/day, 15.391 hours/ns, 18.049 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.784 | 54.784 | 54.784 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078504 | 0.078504 | 0.078504 | 0.0 | 0.14 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.49247 | 0.49247 | 0.49247 | 0.0 | 0.89 Other | | 0.05098 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36447.493 -36447.493 -36733.344 -36733.344 276.4644 276.4644 161129.93 161129.93 57.00127 57.00127 2000 -36476.018 -36476.018 -36756.682 -36756.682 271.44796 271.44796 161207.52 161207.52 -496.59287 -496.59287 Loop time of 54.725 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.201 hours/ns, 18.273 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.102 | 54.102 | 54.102 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.20 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.46368 | 0.46368 | 0.46368 | 0.0 | 0.85 Other | | 0.05089 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36476.018 -36476.018 -36756.682 -36756.682 271.44796 271.44796 161207.52 161207.52 -496.59287 -496.59287 3000 -36462.966 -36462.966 -36751.651 -36751.651 279.20519 279.20519 161175.62 161175.62 -502.25751 -502.25751 Loop time of 53.7722 on 1 procs for 1000 steps with 8000 atoms Performance: 1.607 ns/day, 14.937 hours/ns, 18.597 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.101 | 53.101 | 53.101 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078409 | 0.078409 | 0.078409 | 0.0 | 0.15 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.56184 | 0.56184 | 0.56184 | 0.0 | 1.04 Other | | 0.03093 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36462.966 -36462.966 -36751.651 -36751.651 279.20519 279.20519 161175.62 161175.62 -502.25751 -502.25751 4000 -36468.27 -36468.27 -36746.488 -36746.488 269.08259 269.08259 161072.36 161072.36 190.0472 190.0472 Loop time of 53.6648 on 1 procs for 1000 steps with 8000 atoms Performance: 1.610 ns/day, 14.907 hours/ns, 18.634 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53 | 53 | 53 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098665 | 0.098665 | 0.098665 | 0.0 | 0.18 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.51542 | 0.51542 | 0.51542 | 0.0 | 0.96 Other | | 0.05086 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36468.27 -36468.27 -36746.488 -36746.488 269.08259 269.08259 161072.36 161072.36 190.0472 190.0472 5000 -36468.977 -36468.977 -36761.009 -36761.009 282.44197 282.44197 161080.65 161080.65 220.68845 220.68845 Loop time of 51.7673 on 1 procs for 1000 steps with 8000 atoms Performance: 1.669 ns/day, 14.380 hours/ns, 19.317 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.235 | 51.235 | 51.235 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05851 | 0.05851 | 0.05851 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.4234 | 0.4234 | 0.4234 | 0.0 | 0.82 Other | | 0.05007 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.788259008128, Press = 96.4678081667319 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36468.977 -36468.977 -36761.009 -36761.009 282.44197 282.44197 161080.65 161080.65 220.68845 220.68845 6000 -36464.355 -36464.355 -36751.395 -36751.395 277.61472 277.61472 161157.47 161157.47 -308.60258 -308.60258 Loop time of 52.4716 on 1 procs for 1000 steps with 8000 atoms Performance: 1.647 ns/day, 14.575 hours/ns, 19.058 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.869 | 51.869 | 51.869 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 0.07 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.51318 | 0.51318 | 0.51318 | 0.0 | 0.98 Other | | 0.05121 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.71992472571, Press = 10.5316914690284 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36464.355 -36464.355 -36751.395 -36751.395 277.61472 277.61472 161157.47 161157.47 -308.60258 -308.60258 7000 -36471.899 -36471.899 -36752.168 -36752.168 271.06586 271.06586 161270.32 161270.32 -1034.1245 -1034.1245 Loop time of 68.3793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.994 hours/ns, 14.624 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------ Pair | 66.629 | 66.629 | 66.629 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.18 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.56982 | 0.56982 | 0.56982 | 0.0 | 0.85 Other | | 0.03103 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136930652214, Press = 14.6181627715384 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36346.993 -36346.993 -36679.801 -36679.801 321.87972 321.87972 161303.65 161303.65 -227.91903 -227.91903 8000 -36337.138 -36337.138 -36686.484 -36686.484 337.87424 337.87424 161194.82 161194.82 629.42784 629.42784 Loop time of 68.8366 on 1 procs for 1000 steps with 8000 atoms Performance: 1.255 ns/day, 19.121 hours/ns, 14.527 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 | 67.985 | 67.985 | 67.985 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038916 | 0.038916 | 0.038916 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.74132 | 0.74132 | 0.74132 | 0.0 | 1.08 Other | | 0.07132 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148756148161, Press = -7.83646541311617 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36337.138 -36337.138 -36686.484 -36686.484 337.87424 337.87424 161194.82 161194.82 629.42784 629.42784 9000 -36347.213 -36347.213 -36688.994 -36688.994 330.55837 330.55837 161432.51 161432.51 -913.08008 -913.08008 Loop time of 70.1152 on 1 procs for 1000 steps with 8000 atoms Performance: 1.232 ns/day, 19.476 hours/ns, 14.262 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.387 | 69.387 | 69.387 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057666 | 0.057666 | 0.057666 | 0.0 | 0.08 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.60445 | 0.60445 | 0.60445 | 0.0 | 0.86 Other | | 0.06602 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112814899518, Press = -3.00519568305135 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36347.213 -36347.213 -36688.994 -36688.994 330.55837 330.55837 161432.51 161432.51 -913.08008 -913.08008 10000 -36339.702 -36339.702 -36681.898 -36681.898 330.95946 330.95946 161255.57 161255.57 292.79941 292.79941 Loop time of 68.8776 on 1 procs for 1000 steps with 8000 atoms Performance: 1.254 ns/day, 19.133 hours/ns, 14.519 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 | 68.141 | 68.141 | 68.141 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099149 | 0.099149 | 0.099149 | 0.0 | 0.14 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.58716 | 0.58716 | 0.58716 | 0.0 | 0.85 Other | | 0.05061 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129345322375, Press = 0.864032922092074 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36339.702 -36339.702 -36681.898 -36681.898 330.95946 330.95946 161255.57 161255.57 292.79941 292.79941 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16512 334.16512 161302.67 161302.67 66.035705 66.035705 Loop time of 70.5596 on 1 procs for 1000 steps with 8000 atoms Performance: 1.224 ns/day, 19.600 hours/ns, 14.172 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.776 | 69.776 | 69.776 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05402 | 0.05402 | 0.05402 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.69776 | 0.69776 | 0.69776 | 0.0 | 0.99 Other | | 0.03171 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175558904712, Press = -5.21745099051849 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16512 334.16512 161302.67 161302.67 66.035705 66.035705 12000 -36340.387 -36340.387 -36688.31 -36688.31 336.49883 336.49883 161388.21 161388.21 -530.20124 -530.20124 Loop time of 69.133 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.465 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.272 | 68.272 | 68.272 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059636 | 0.059636 | 0.059636 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.72933 | 0.72933 | 0.72933 | 0.0 | 1.05 Other | | 0.07153 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411227881072, Press = -0.285842817742282 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36340.387 -36340.387 -36688.31 -36688.31 336.49883 336.49883 161388.21 161388.21 -530.20124 -530.20124 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70905 328.70905 161113.62 161113.62 1172.907 1172.907 Loop time of 69.7651 on 1 procs for 1000 steps with 8000 atoms Performance: 1.238 ns/day, 19.379 hours/ns, 14.334 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.015 | 69.015 | 69.015 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083815 | 0.083815 | 0.083815 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.60253 | 0.60253 | 0.60253 | 0.0 | 0.86 Other | | 0.06331 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335691553139, Press = 1.39300736463567 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70905 328.70905 161113.62 161113.62 1172.907 1172.907 14000 -36345.115 -36345.115 -36689.376 -36689.376 332.95661 332.95661 161328.26 161328.26 -104.74536 -104.74536 Loop time of 81.4423 on 1 procs for 1000 steps with 8000 atoms Performance: 1.061 ns/day, 22.623 hours/ns, 12.279 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.46 | 80.46 | 80.46 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 0.17 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.73191 | 0.73191 | 0.73191 | 0.0 | 0.90 Other | | 0.1109 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384655560888, Press = -4.80358433343041 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36345.115 -36345.115 -36689.376 -36689.376 332.95661 332.95661 161328.26 161328.26 -104.74536 -104.74536 15000 -36340.602 -36340.602 -36682.076 -36682.076 330.26018 330.26018 161362 161362 -454.63066 -454.63066 Loop time of 80.1269 on 1 procs for 1000 steps with 8000 atoms Performance: 1.078 ns/day, 22.257 hours/ns, 12.480 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.323 | 79.323 | 79.323 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090172 | 0.090172 | 0.090172 | 0.0 | 0.11 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.6606 | 0.6606 | 0.6606 | 0.0 | 0.82 Other | | 0.05275 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290534747456, Press = 0.433109177178313 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36340.602 -36340.602 -36682.076 -36682.076 330.26018 330.26018 161362 161362 -454.63066 -454.63066 16000 -36352.664 -36352.664 -36690.231 -36690.231 326.48309 326.48309 161233.6 161233.6 165.98771 165.98771 Loop time of 79.6059 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.636 | 78.636 | 78.636 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 0.15 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.78864 | 0.78864 | 0.78864 | 0.0 | 0.99 Other | | 0.0613 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130820198354, Press = -1.1769603105158 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36352.664 -36352.664 -36690.231 -36690.231 326.48309 326.48309 161233.6 161233.6 165.98771 165.98771 17000 -36341.184 -36341.184 -36682.014 -36682.014 329.63834 329.63834 161403.08 161403.08 -717.35997 -717.35997 Loop time of 73.2071 on 1 procs for 1000 steps with 8000 atoms Performance: 1.180 ns/day, 20.335 hours/ns, 13.660 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.313 | 72.313 | 72.313 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.15 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.73448 | 0.73448 | 0.73448 | 0.0 | 1.00 Other | | 0.05081 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12310214168, Press = -1.22281111737092 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36341.184 -36341.184 -36682.014 -36682.014 329.63834 329.63834 161403.08 161403.08 -717.35997 -717.35997 18000 -36337.805 -36337.805 -36679.385 -36679.385 330.36367 330.36367 161251.1 161251.1 393.61551 393.61551 Loop time of 73.6905 on 1 procs for 1000 steps with 8000 atoms Performance: 1.172 ns/day, 20.470 hours/ns, 13.570 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.781 | 72.781 | 72.781 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079218 | 0.079218 | 0.079218 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.72279 | 0.72279 | 0.72279 | 0.0 | 0.98 Other | | 0.1078 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.000500 Neighbor list builds = 0 Dangerous builds = 293.332120563441, Press = 2.3235937508462 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36426.86 -36426.86 -36726.653 -36726.653 289.94819 289.94819 161051.53 161051.53 786.98623 786.98623 19000 -36431.413 -36431.413 -36729.736 -36729.736 288.527 288.527 161072.04 161072.04 523.87762 523.87762 Loop time of 75.1676 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.880 hours/ns, 13.304 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.34 | 74.34 | 74.34 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063393 | 0.063393 | 0.063393 | 0.0 | 0.08 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.68354 | 0.68354 | 0.68354 | 0.0 | 0.91 Other | | 0.08075 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346310441631, Press = 2.11526971860025 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36431.413 -36431.413 -36729.736 -36729.736 288.527 288.527 161072.04 161072.04 523.87762 523.87762 20000 -36427.292 -36427.292 -36729.055 -36729.055 291.85376 291.85376 161096.97 161096.97 418.78325 418.78325 Loop time of 76.2042 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.168 hours/ns, 13.123 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.414 | 75.414 | 75.414 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086697 | 0.086697 | 0.086697 | 0.0 | 0.11 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.62128 | 0.62128 | 0.62128 | 0.0 | 0.82 Other | | 0.08185 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307986360888, Press = 1.20432554026943 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36427.292 -36427.292 -36729.055 -36729.055 291.85376 291.85376 161096.97 161096.97 418.78325 418.78325 21000 -36425.504 -36425.504 -36727.035 -36727.035 291.6295 291.6295 161078.75 161078.75 631.11607 631.11607 Loop time of 71.3202 on 1 procs for 1000 steps with 8000 atoms Performance: 1.211 ns/day, 19.811 hours/ns, 14.021 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.493 | 70.493 | 70.493 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087001 | 0.087001 | 0.087001 | 0.0 | 0.12 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.68979 | 0.68979 | 0.68979 | 0.0 | 0.97 Other | | 0.05076 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212025880608, Press = 1.073485873578 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36425.504 -36425.504 -36727.035 -36727.035 291.6295 291.6295 161078.75 161078.75 631.11607 631.11607 22000 -36422.993 -36422.993 -36722.617 -36722.617 289.78507 289.78507 161147.87 161147.87 164.49609 164.49609 Loop time of 71.1147 on 1 procs for 1000 steps with 8000 atoms Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.311 | 70.311 | 70.311 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068938 | 0.068938 | 0.068938 | 0.0 | 0.10 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.66439 | 0.66439 | 0.66439 | 0.0 | 0.93 Other | | 0.07083 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15433667667, Press = 0.829531532061518 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36422.993 -36422.993 -36722.617 -36722.617 289.78507 289.78507 161147.87 161147.87 164.49609 164.49609 23000 -36418.085 -36418.085 -36722.294 -36722.294 294.2189 294.2189 161129.14 161129.14 344.3541 344.3541 Loop time of 67.0322 on 1 procs for 1000 steps with 8000 atoms Performance: 1.289 ns/day, 18.620 hours/ns, 14.918 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 | 66.139 | 66.139 | 66.139 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058537 | 0.058537 | 0.058537 | 0.0 | 0.09 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.78333 | 0.78333 | 0.78333 | 0.0 | 1.17 Other | | 0.05134 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149510726944, Press = 0.681748573256917 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36418.085 -36418.085 -36722.294 -36722.294 294.2189 294.2189 161129.14 161129.14 344.3541 344.3541 24000 -36427.208 -36427.208 -36725.78 -36725.78 288.76803 288.76803 161135.88 161135.88 130.12456 130.12456 Loop time of 66.4475 on 1 procs for 1000 steps with 8000 atoms Performance: 1.300 ns/day, 18.458 hours/ns, 15.049 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.843 | 65.843 | 65.843 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040204 | 0.040204 | 0.040204 | 0.0 | 0.06 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.51147 | 0.51147 | 0.51147 | 0.0 | 0.77 Other | | 0.05229 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20807746844, Press = 0.445746354107951 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36427.208 -36427.208 -36725.78 -36725.78 288.76803 288.76803 161135.88 161135.88 130.12456 130.12456 25000 -36424.75 -36424.75 -36725.261 -36725.261 290.64332 290.64332 161109.13 161109.13 334.8962 334.8962 Loop time of 64.3444 on 1 procs for 1000 steps with 8000 atoms Performance: 1.343 ns/day, 17.873 hours/ns, 15.541 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.709 | 63.709 | 63.709 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043037 | 0.043037 | 0.043037 | 0.0 | 0.07 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.55108 | 0.55108 | 0.55108 | 0.0 | 0.86 Other | | 0.04126 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242234284441, Press = 0.38752673874901 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36424.75 -36424.75 -36725.261 -36725.261 290.64332 290.64332 161109.13 161109.13 334.8962 334.8962 26000 -36427.742 -36427.742 -36727.08 -36727.08 289.5091 289.5091 161143.53 161143.53 242.05745 242.05745 Loop time of 64.1696 on 1 procs for 1000 steps with 8000 atoms Performance: 1.346 ns/day, 17.825 hours/ns, 15.584 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.48 | 63.48 | 63.48 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.17 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.54998 | 0.54998 | 0.54998 | 0.0 | 0.86 Other | | 0.03077 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.187570529054, Press = 0.679206071724427 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36427.742 -36427.742 -36727.08 -36727.08 289.5091 289.5091 161143.53 161143.53 242.05745 242.05745 27000 -36427.749 -36427.749 -36734.26 -36734.26 296.44546 296.44546 161131.37 161131.37 252.48241 252.48241 Loop time of 63.8407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.353 ns/day, 17.734 hours/ns, 15.664 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.184 | 63.184 | 63.184 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048753 | 0.048753 | 0.048753 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.55729 | 0.55729 | 0.55729 | 0.0 | 0.87 Other | | 0.05075 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169214868705, Press = 1.08651579252237 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36427.749 -36427.749 -36734.26 -36734.26 296.44546 296.44546 161131.37 161131.37 252.48241 252.48241 28000 -36417.987 -36417.987 -36725.594 -36725.594 297.50648 297.50648 161192.77 161192.77 29.608099 29.608099 Loop time of 56.4503 on 1 procs for 1000 steps with 8000 atoms Performance: 1.531 ns/day, 15.681 hours/ns, 17.715 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.855 | 55.855 | 55.855 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059508 | 0.059508 | 0.059508 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.49354 | 0.49354 | 0.49354 | 0.0 | 0.87 Other | | 0.04231 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.180971966042, Press = 1.43793446494381 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36417.987 -36417.987 -36725.594 -36725.594 297.50648 297.50648 161192.77 161192.77 29.608099 29.608099 29000 -36426.659 -36426.659 -36728.776 -36728.776 292.19652 292.19652 161215.87 161215.87 -160.95763 -160.95763 Loop time of 49.6687 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.797 hours/ns, 20.133 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.037 | 49.037 | 49.037 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.12 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.51862 | 0.51862 | 0.51862 | 0.0 | 1.04 Other | | 0.05134 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238959468936, Press = 1.02285138885222 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36426.659 -36426.659 -36728.776 -36728.776 292.19652 292.19652 161215.87 161215.87 -160.95763 -160.95763 30000 -36422.415 -36422.415 -36729.667 -36729.667 297.1636 297.1636 161260.8 161260.8 -421.41918 -421.41918 Loop time of 44.2143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.954 ns/day, 12.282 hours/ns, 22.617 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 | 43.67 | 43.67 | 43.67 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0753 | 0.0753 | 0.0753 | 0.0 | 0.17 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.43793 | 0.43793 | 0.43793 | 0.0 | 0.99 Other | | 0.03088 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251535671272, Press = 0.742992194081811 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36422.415 -36422.415 -36729.667 -36729.667 297.1636 297.1636 161260.8 161260.8 -421.41918 -421.41918 31000 -36425.817 -36425.817 -36727.68 -36727.68 291.95038 291.95038 161229.72 161229.72 -297.61549 -297.61549 Loop time of 46.5035 on 1 procs for 1000 steps with 8000 atoms Performance: 1.858 ns/day, 12.918 hours/ns, 21.504 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.046 | 46.046 | 46.046 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038937 | 0.038937 | 0.038937 | 0.0 | 0.08 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.3872 | 0.3872 | 0.3872 | 0.0 | 0.83 Other | | 0.03167 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201246007776, Press = 0.470420634444267 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36425.817 -36425.817 -36727.68 -36727.68 291.95038 291.95038 161229.72 161229.72 -297.61549 -297.61549 32000 -36432.91 -36432.91 -36732.797 -36732.797 290.03942 290.03942 161256.54 161256.54 -434.6465 -434.6465 Loop time of 40.835 on 1 procs for 1000 steps with 8000 atoms Performance: 2.116 ns/day, 11.343 hours/ns, 24.489 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.32 | 40.32 | 40.32 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058511 | 0.058511 | 0.058511 | 0.0 | 0.14 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.3959 | 0.3959 | 0.3959 | 0.0 | 0.97 Other | | 0.06095 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188080838932, Press = 0.405153335200827 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36432.91 -36432.91 -36732.797 -36732.797 290.03942 290.03942 161256.54 161256.54 -434.6465 -434.6465 33000 -36427.363 -36427.363 -36734.117 -36734.117 296.6808 296.6808 161290.11 161290.11 -688.54058 -688.54058 Loop time of 38.2146 on 1 procs for 1000 steps with 8000 atoms Performance: 2.261 ns/day, 10.615 hours/ns, 26.168 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.749 | 37.749 | 37.749 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050215 | 0.050215 | 0.050215 | 0.0 | 0.13 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.36162 | 0.36162 | 0.36162 | 0.0 | 0.95 Other | | 0.05405 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122919189763, Press = 0.266980478390201 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36427.363 -36427.363 -36734.117 -36734.117 296.6808 296.6808 161290.11 161290.11 -688.54058 -688.54058 34000 -36428.834 -36428.834 -36727.208 -36727.208 288.5768 288.5768 161319.85 161319.85 -924.01351 -924.01351 Loop time of 34.5271 on 1 procs for 1000 steps with 8000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.963 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 | 34.127 | 34.127 | 34.127 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037808 | 0.037808 | 0.037808 | 0.0 | 0.11 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.33226 | 0.33226 | 0.33226 | 0.0 | 0.96 Other | | 0.0304 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116008502142, Press = 0.204420438439038 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36428.834 -36428.834 -36727.208 -36727.208 288.5768 288.5768 161319.85 161319.85 -924.01351 -924.01351 35000 -36427.937 -36427.937 -36729.602 -36729.602 291.75863 291.75863 161290.3 161290.3 -805.87941 -805.87941 Loop time of 33.338 on 1 procs for 1000 steps with 8000 atoms Performance: 2.592 ns/day, 9.261 hours/ns, 29.996 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.959 | 32.959 | 32.959 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039429 | 0.039429 | 0.039429 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.30903 | 0.30903 | 0.30903 | 0.0 | 0.93 Other | | 0.03046 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 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 = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 161179.255319711 LAMMPS calculation completed