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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6294254851 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.629 47175.629 3664.9577 3664.9577 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 Loop time of 94.7226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.312 hours/ns, 10.557 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.482 | 94.482 | 94.482 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039718 | 0.039718 | 0.039718 | 0.0 | 0.04 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.18126 | 0.18126 | 0.18126 | 0.0 | 0.19 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 Loop time of 86.6434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.068 hours/ns, 11.542 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.32 | 86.32 | 86.32 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05942 | 0.05942 | 0.05942 | 0.0 | 0.07 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.24431 | 0.24431 | 0.24431 | 0.0 | 0.28 Other | | 0.01976 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438872.0 ave 438872 max 438872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438872 Ave neighs/atom = 109.71800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 Loop time of 85.4044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.012 ns/day, 23.723 hours/ns, 11.709 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.017 | 85.017 | 85.017 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075615 | 0.075615 | 0.075615 | 0.0 | 0.09 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.26921 | 0.26921 | 0.26921 | 0.0 | 0.32 Other | | 0.04228 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439518.0 ave 439518 max 439518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439518 Ave neighs/atom = 109.87950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 Loop time of 87.0144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.171 hours/ns, 11.492 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.769 | 86.769 | 86.769 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039335 | 0.039335 | 0.039335 | 0.0 | 0.05 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 0.21 Other | | 0.01968 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441022.0 ave 441022 max 441022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441022 Ave neighs/atom = 110.25550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 Loop time of 84.2388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.400 hours/ns, 11.871 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.975 | 83.975 | 83.975 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039825 | 0.039825 | 0.039825 | 0.0 | 0.05 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.20381 | 0.20381 | 0.20381 | 0.0 | 0.24 Other | | 0.01975 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439254.0 ave 439254 max 439254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439254 Ave neighs/atom = 109.81350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886415525256, Press = -328.473816275181 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 Loop time of 85.6746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.799 hours/ns, 11.672 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.406 | 85.406 | 85.406 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040811 | 0.040811 | 0.040811 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.18859 | 0.18859 | 0.18859 | 0.0 | 0.22 Other | | 0.03948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440820.0 ave 440820 max 440820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440820 Ave neighs/atom = 110.20500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.488081553714, Press = -5.77662458798518 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10457 -555.10457 Loop time of 83.9013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.306 hours/ns, 11.919 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.621 | 83.621 | 83.621 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059181 | 0.059181 | 0.059181 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20213 | 0.20213 | 0.20213 | 0.0 | 0.24 Other | | 0.01941 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441252.0 ave 441252 max 441252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441252 Ave neighs/atom = 110.31300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919461787046, Press = 6.3344314287393 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10457 -555.10457 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4252 -1624.4252 Loop time of 85.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.776 hours/ns, 11.683 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.281 | 85.281 | 85.281 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059341 | 0.059341 | 0.059341 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.23177 | 0.23177 | 0.23177 | 0.0 | 0.27 Other | | 0.01961 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439710.0 ave 439710 max 439710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439710 Ave neighs/atom = 109.92750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081594634432, Press = -29.1114097650707 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4252 -1624.4252 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8763 2548.8763 Loop time of 88.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.514 hours/ns, 11.331 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.94 | 87.94 | 87.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077234 | 0.077234 | 0.077234 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.21388 | 0.21388 | 0.21388 | 0.0 | 0.24 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438798.0 ave 438798 max 438798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438798 Ave neighs/atom = 109.69950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445855528386, Press = -2.21842419198745 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8763 2548.8763 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 Loop time of 85.9687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.880 hours/ns, 11.632 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.7 | 85.7 | 85.7 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039984 | 0.039984 | 0.039984 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20921 | 0.20921 | 0.20921 | 0.0 | 0.24 Other | | 0.01971 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442720.0 ave 442720 max 442720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442720 Ave neighs/atom = 110.68000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.656547844449, Press = 1.43518503971338 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48053 310.48053 48005.272 48005.272 -661.75464 -661.75464 Loop time of 84.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.457 hours/ns, 11.842 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.191 | 84.191 | 84.191 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040289 | 0.040289 | 0.040289 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.19257 | 0.19257 | 0.19257 | 0.0 | 0.23 Other | | 0.01959 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440382.0 ave 440382 max 440382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440382 Ave neighs/atom = 110.09550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.703433767135, Press = -4.67224659934425 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) 70 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47804 332.47804 48040.925 48040.925 -551.23962 -551.23962 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.7751 323.7751 48042.771 48042.771 -781.88969 -781.88969 Loop time of 88.0672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.463 hours/ns, 11.355 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.801 | 87.801 | 87.801 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059534 | 0.059534 | 0.059534 | 0.0 | 0.07 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.18779 | 0.18779 | 0.18779 | 0.0 | 0.21 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438414.0 ave 438414 max 438414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438414 Ave neighs/atom = 109.60350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326126673728, Press = 0.621023403983625 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.7751 323.7751 48042.771 48042.771 -781.88969 -781.88969 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.28057 332.28057 48058.409 48058.409 -1112.5702 -1112.5702 Loop time of 87.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.332 hours/ns, 11.416 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.322 | 87.322 | 87.322 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.20573 | 0.20573 | 0.20573 | 0.0 | 0.23 Other | | 0.02885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438056.0 ave 438056 max 438056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438056 Ave neighs/atom = 109.51400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20163297086, Press = -4.86004114034854 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.28057 332.28057 48058.409 48058.409 -1112.5702 -1112.5702 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78888 331.78888 47990.607 47990.607 1019.6147 1019.6147 Loop time of 80.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.323 hours/ns, 12.444 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.093 | 80.093 | 80.093 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040167 | 0.040167 | 0.040167 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.21018 | 0.21018 | 0.21018 | 0.0 | 0.26 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437652.0 ave 437652 max 437652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437652 Ave neighs/atom = 109.41300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88309897643, Press = -5.27110950351429 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78888 331.78888 47990.607 47990.607 1019.6147 1019.6147 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.6087 329.6087 47947.634 47947.634 2091.2954 2091.2954 Loop time of 83.9722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.326 hours/ns, 11.909 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.747 | 83.747 | 83.747 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0396 | 0.0396 | 0.0396 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.20 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439640.0 ave 439640 max 439640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439640 Ave neighs/atom = 109.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945227801253, Press = -1.07041324113689 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.6087 329.6087 47947.634 47947.634 2091.2954 2091.2954 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10904 340.10904 47978.936 47978.936 881.49832 881.49832 Loop time of 82.7983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.000 hours/ns, 12.078 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.51 | 82.51 | 82.51 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059639 | 0.059639 | 0.059639 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18917 | 0.18917 | 0.18917 | 0.0 | 0.23 Other | | 0.03949 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441290.0 ave 441290 max 441290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441290 Ave neighs/atom = 110.32250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165284443672, Press = 3.03283166895356 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10904 340.10904 47978.936 47978.936 881.49832 881.49832 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65398 334.65398 48029.179 48029.179 203.7247 203.7247 Loop time of 82.0916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.803 hours/ns, 12.182 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.866 | 81.866 | 81.866 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039683 | 0.039683 | 0.039683 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.20 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440506.0 ave 440506 max 440506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440506 Ave neighs/atom = 110.12650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218422868081, Press = 3.24641692245905 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65398 334.65398 48029.179 48029.179 203.7247 203.7247 18000 -13816.818 -13816.818 -13989.721 -13989.721 334.4924 334.4924 48041.641 48041.641 -733.90722 -733.90722 Loop time of 82.0875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.802 hours/ns, 12.182 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.855 | 81.855 | 81.855 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039539 | 0.039539 | 0.039539 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.1723 | 0.1723 | 0.1723 | 0.0 | 0.21 Other | | 0.02038 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438484.0 ave 438484 max 438484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438484 Ave neighs/atom = 109.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202231180927, Press = 1.97380685143586 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.818 -13816.818 -13989.721 -13989.721 334.4924 334.4924 48041.641 48041.641 -733.90722 -733.90722 19000 -13817.353 -13817.353 -13987.712 -13987.712 329.57232 329.57232 48048.39 48048.39 -779.28924 -779.28924 Loop time of 84.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.351 hours/ns, 11.896 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.738 | 83.738 | 83.738 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.24625 | 0.24625 | 0.24625 | 0.0 | 0.29 Other | | 0.03894 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438258.0 ave 438258 max 438258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438258 Ave neighs/atom = 109.56450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166826337383, Press = -0.627611115744777 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.353 -13817.353 -13987.712 -13987.712 329.57232 329.57232 48048.39 48048.39 -779.28924 -779.28924 20000 -13815.552 -13815.552 -13989.012 -13989.012 335.57029 335.57029 48038.941 48038.941 -460.16501 -460.16501 Loop time of 83.6931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.248 hours/ns, 11.948 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.39 | 83.39 | 83.39 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04065 | 0.04065 | 0.04065 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22156 | 0.22156 | 0.22156 | 0.0 | 0.26 Other | | 0.04038 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437488.0 ave 437488 max 437488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437488 Ave neighs/atom = 109.37200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.089406438675, Press = -1.41891151834663 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13815.552 -13815.552 -13989.012 -13989.012 335.57029 335.57029 48038.941 48038.941 -460.16501 -460.16501 21000 -13813.508 -13813.508 -13985.91 -13985.91 333.5225.58354 292.58354 47970.394 47970.394 -1204.2044 -1204.2044 Loop time of 80.4572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.349 hours/ns, 12.429 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.143 | 80.143 | 80.143 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039733 | 0.039733 | 0.039733 | 0.0 | 0.05 Output | 7.29e-05 | 7.29e-05 | 7.29e-05 | 0.0 | 0.00 Modify | 0.25158 | 0.25158 | 0.25158 | 0.0 | 0.31 Other | | 0.02238 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443254.0 ave 443254 max 443254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443254 Ave neighs/atom = 110.81350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.221317873714, Press = -1.44243380361172 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13856.172 -13856.172 -14007.412 -14007.412 292.58354 292.58354 47970.394 47970.394 -1204.2044 -1204.2044 22000 -13860.333 -13860.333 -14010.793 -14010.793 291.07498 291.07498 47870.827 47870.827 1231.0199 1231.0199 Loop time of 74.2356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.621 hours/ns, 13.471 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.004 | 74.004 | 74.004 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040042 | 0.040042 | 0.040042 | 0.0 | 0.05 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.17044 | 0.17044 | 0.17044 | 0.0 | 0.23 Other | | 0.02074 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440508.0 ave 440508 max 440508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440508 Ave neighs/atom = 110.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.189533239143, Press = 3.29637766810624 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13860.333 -13860.333 -14010.793 -14010.793 291.07498 291.07498 47870.827 47870.827 1231.0199 1231.0199 23000 -13856.085 -13856.085 -14006.533 -14006.533 291.05174 291.05174 47952.56 47952.56 -611.92275 -611.92275 Loop time of 74.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.797 hours/ns, 13.357 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.612 | 74.612 | 74.612 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039774 | 0.039774 | 0.039774 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1967 | 0.1967 | 0.1967 | 0.0 | 0.26 Other | | 0.02001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444152.0 ave 444152 max 444152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444152 Ave neighs/atom = 111.03800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214558241805, Press = -1.40342143412551 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13856.085 -13856.085 -14006.533 -14006.533 291.05174 291.05174 47952.56 47952.56 -611.92275 -611.92275 24000 -13852.134 -13852.134 -14004.744 -14004.744 295.23389 295.23389 47917.766 47917.766 634.96799 634.96799 Loop time of 76.2718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.187 hours/ns, 13.111 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.019 | 76.019 | 76.019 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060026 | 0.060026 | 0.060026 | 0.0 | 0.08 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.17287 | 0.17287 | 0.17287 | 0.0 | 0.23 Other | | 0.0201 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441236.0 ave 441236 max 441236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441236 Ave neighs/atom = 110.30900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201204388542, Press = 1.26004376888561 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13852.134 -13852.134 -14004.744 -14004.744 295.23389 295.23389 47917.766 47917.766 634.96799 634.96799 25000 -13858.519 -13858.519 -14010.257 -14010.257 293.54659 293.54659 47926.339 47926.339 -236.95244 -236.95244 Loop time of 77.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.592 hours/ns, 12.865 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.464 | 77.464 | 77.464 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039784 | 0.039784 | 0.039784 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20688 | 0.20688 | 0.20688 | 0.0 | 0.27 Other | | 0.01987 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Fuhs: 447036.0 ave 447036 max 447036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447036 Ave neighs/atom = 111.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393882530143, Press = -2.13851966346288 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13899.303 -13899.303 -14029.587 -14029.587 252.04318 252.04318 47762.662 47762.662 1851.1634 1851.1634 26000 -13897.879 -13897.879 -14029.059 -14029.059 253.77652 253.77652 47804.365 47804.365 556.68655 556.68655 Loop time of 73.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.367 hours/ns, 13.638 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.076 | 73.076 | 73.076 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041299 | 0.041299 | 0.041299 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.25 Other | | 0.02034 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448698.0 ave 448698 max 448698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448698 Ave neighs/atom = 112.17450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455627535304, Press = -3.05221732512173 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13897.879 -13897.879 -14029.059 -14029.059 253.77652 253.77652 47804.365 47804.365 556.68655 556.68655 27000 -13896.043 -13896.043 -14029.078 -14029.078 257.36459 257.36459 47838.417 47838.417 -303.9775 -303.9775 Loop time of 68.189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.941 hours/ns, 14.665 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.964 | 67.964 | 67.964 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039097 | 0.039097 | 0.039097 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.24 Other | | 0.02006 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446736.0 ave 446736 max 446736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446736 Ave neighs/atom = 111.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461500228712, Press = -0.944509509479242 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13896.043 -13896.043 -14029.078 -14029.078 257.36459 257.36459 47838.417 47838.417 -303.9775 -303.9775 28000 -13898.611 -13898.611 -14028.32 -14028.32 250.93037 250.93037 47840.418 47840.418 -322.43979 -322.43979 Loop time of 68.1803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.939 hours/ns, 14.667 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.955 | 67.955 | 67.955 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039066 | 0.039066 | 0.039066 | 0.0 | 0.06 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.24 Other | | 0.02016 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445260.0 ave 445260 max 445260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445260 Ave neighs/atom = 111.31500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.532908644974, Press = -0.567328122770515 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13898.611 -13898.611 -14028.32 -14028.32 250.93037 250.93037 47840.418 47840.418 -322.43979 -322.43979 29000 -13894.962 -13894.962 -14026.017 -14026.017 253.53585 253.53585 47875.218 47875.218 -1146.1197 -1146.1197 Loop time of 68.3095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.975 hours/ns, 14.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.083 | 68.083 | 68.083 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03974 | 0.03974 | 0.03974 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.24 Other | | 0.02033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445270.0 ave 445270 max 445270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445270 Ave neighs/atom = 111.31750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.546207044256, Press = 0.574044926015245 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13894.962 -13894.962 -14026.017 -14026.017 253.53585 253.53585 47875.218 47875.218 -1146.1197 -1146.1197 30000 -13900.992 -13900.992 -14030.613 -14030.613 250.76068 250.76068 47884.684 47884.684 -1896.736 -1896.736 Loop time of 67.7917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.831 hours/ns, 14.751 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 | 67.568 | 67.568 | 67.568 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03873 | 0.03873 | 0.03873 | 0.0 | 0.06 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.1651 | 0.1651 | 0.1651 | 0.0 | 0.24 Other | | 0.0201 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444166.0 ave 444166 max 444166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444166 Ave neighs/atom = 111.04150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.573339538746, Press = 1.89825595063612 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13900.992 -13900.992 -14030.613 -14030.613 250.76068 250.76068 47884.684 47884.684 -1896.736 -1896.736 31000 -13895.155 -13895.155 -14026.469 -14026.469 254.03585 254.03585 47833.089 47833.089 9.5504634 9.5504634 Loop time of 68.3018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.973 hours/ns, 14.641 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.076 | 68.076 | 68.076 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03933 | 0.03933 | 0.03933 | 0.0 | 0.06 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.24 Other | | 0.02019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444060.0 ave 444060 max 444060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444060 Ave neighs/atom = 111.01500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.597360318681, Press = 1.13697472761287 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13895.155 -13895.155 -14026.469 -14026.469 254.03585 254.03585 47833.089 47833.089 9.5504634 9.5504634 32000 -13898.816 -13898.816 -14032.262 -14032.262 258.16013 258.16013 47832.378 47832.378 -478.07282 -478.07282 Loop time of 68.3877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.997 hours/ns, 14.623 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 | 68.162 | 68.162 | 68.162 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039233 | 0.039233 | 0.039233 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 0.24 Other | | 0.02027 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445406.0 ave 445406 max 445406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445406 Ave neighs/atom = 111.35150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.593921218656, Press = 0.536504229241504 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13898.816 -13898.816 -14032.262 -14032.262 258.16013 258.16013 47832.378 47832.378 -478.07282 -478.07282 33000 -13894.918 -13894.918 -14027.416 -14027.416 256.32614 256.32614 47827.314 47827.314 272.18803 272.18803 Loop time of 68.5712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.048 hours/ns, 14.583 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.345 | 68.345 | 68.345 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039108 | 0.039108 | 0.039108 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16652 | 0.16652 | 0.16652 | 0.0 | 0.24 Other | | 0.02092 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445754.0 ave 445754 max 445754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445754 Ave neighs/atom = 111.43850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.641943084048, Press = 1.20997903273181 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13894.918 -13894.918 -14027.416 -14027.416 256.32614 256.32614 47827.314 47827.314 272.18803 272.18803 34000 -13899.177 -13899.177 -14029.622 -14029.622 252.35484 252.35484 47793.897 47793.897 880.90202 880.90202 Loop time of 68.1933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.943 hours/ns, 14.664 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.966 | 67.966 | 67.966 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039401 | 0.039401 | 0.039401 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16696 | 0.16696 | 0.16696 | 0.0 | 0.24 Other | | 0.02139 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446038.0 ave 446038 max 446038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446038 Ave neighs/atom = 111.50950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.671782783895, Press = 1.61464976736917 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13899.177 -13899.177 -14029.622 -14029.622 252.35484 252.35484 47793.897 47793.897 880.90202 880.90202 35000 -13896.698 -13896.698 -14026.277 -14026.277 250.68039 250.68039 47765.446 47765.446 2017.4619 2017.4619 Loop time of 68.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.923 hours/ns, 14.679 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.9 | 67.9 | 67.9 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039022 | 0.039022 | 0.039022 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 0.24 Other | | 0.01994 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447366.0 ave 447366 max 447366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447366 Ave neighs/atom = 111.84150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.673345003882, Press = 1.7270047187433 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13896.698 -13896.698 -14026.277 -14026.277 250.68039 250.68039 47765.446 47765.446 2017.4619 2017.4619 36000 -13898.24 -13898.24 -14028.721 -14028.721 252.42518 252.42518 47791.548 47791.548 1062.6164 1062.6164 Loop time of 68.0936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.915 hours/ns, 14.686 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.866 | 67.866 | 67.866 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039216 | 0.039216 | 0.039216 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.25 Other | | 0.02001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448008.0 ave 448008 max 448008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448008 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.636051684617, Press = 0.55972506536846 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13898.24 -13898.24 -14028.721 -14028.721 252.42518 252.42518 47791.548 47791.548 1062.6164 1062.6164 37000 -13898.895 -13898.895 -14028.013 -14028.013 249.78771 249.78771 47791.318 47791.318 1106.5544 1106.5544 Loop time of 68.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.913 hours/ns, 14.687 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.86 | 67.86 | 67.86 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039653 | 0.039653 | 0.039653 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16526 | 0.16526 | 0.16526 | 0.0 | 0.24 Other | | 0.02025 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447786.0 ave 447786 max 447786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447786 Ave neighs/atom = 111.94650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.628438636045, Press = 0.309522652892678 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13898.895 -13898.895 -14028.013 -14028.013 249.78771 249.78771 47791.318 47791.318 1106.5544 1106.5544 38000 -13897.837 -13897.837 -14029.773 -14029.773 255.23887 255.23887 47804.527 47804.527 632.5025 632.5025 Loop time of 67.9347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.871 hours/ns, 14.720 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.711 | 67.711 | 67.711 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.24 Other | | 0.01997 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447230.0 ave 447230 max 447230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447230 Ave neighs/atom = 111.80750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.550542312845, Press = 0.513221715502834 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13897.837 -13897.837 -14029.773 -14029.773 255.23887 255.23887 47804.527 47804.527 632.5025 632.5025 39000 -13899.549 -13899.549 -14029.065 -14029.065 250.55757 250.55757 47763.25 47763.25 1886.4151 1886.4151 Loop time of 68.7139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.087 hours/ns, 14.553 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 | 68.491 | 68.491 | 68.491 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.24 Other | | 0.01991 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447226.0 ave 447226 max 447226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447226 Ave neighs/atom = 111.80650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.546606246201, Press = 0.564271239180813 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13899.549 -13899.549 -14029.065 -14029.065 250.55757 250.55757 47763.25 47763.25 1886.4151 1886.4151 40000 -13893.451 -13893.451 -14026.369 -14026.369 257.13879 257.13879 47736.052 47736.052 2990.8019 2990.8019 Loop time of 67.5367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.760 hours/ns, 14.807 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.312 | 67.312 | 67.312 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039956 | 0.039956 | 0.039956 | 0.0 | 0.06 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.24 Other | | 0.01988 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448132.0 ave 448132 max 448132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448132 Ave neighs/atom = 112.03300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.577548237889, Press = -0.243813862214218 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13893.451 -13893.451 -14026.369 -14026.369 257.13879 257.13879 47736.052 47736.052 2990.8019 2990.8019 41000 -13900.292 -13900.292 -14029.85 -14029.85 250.63999 250.63999 47774.77 47774.77 1355.2049 1355.2049 Loop time of 68.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.928 hours/ns, 14.676 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.908 | 67.908 | 67.908 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045704 | 0.045704 | 0.045704 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.24 Other | | 0.02006 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449216.0 ave 449216 max 449216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449216 Ave neighs/atom = 112.30400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.569568053173, Press = -0.465757922054797 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13900.292 -13900.292 -14029.85 -14029.85 250.63999 250.63999 47774.77 47774.77 1355.2049 1355.2049 42000 -13900.46 -13900.46 -14031.313 -14031.313 253.14442 253.14442 47810.679 47810.679 189.08288 189.08288 Loop time of 68.6111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.059 hours/ns, 14.575 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.386 | 68.386 | 68.386 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038968 | 0.038968 | 0.038968 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.24 Other | | 0.02024 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447888.0 ave 447888 max 447888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447888 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.573974169299, Press = -0.181768750659204 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13900.46 -13900.46 -14031.313 -14031.313 253.14442 253.14442 47810.679 47810.679 189.08288 189.08288 43000 -13896.228 -13896.228 -14026.612 -14026.612 252.23685 252.23685 47820.897 47820.897 389.46237 389.46237 Loop time of 68.6113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.059 hours/ns, 14.575 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 | 68.387 | 68.387 | 68.387 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038979 | 0.038979 | 0.038979 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16563 | 0.16563 | 0.16563 | 0.0 | 0.24 Other | | 0.02011 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446596.0 ave 446596 max 446596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446596 Ave neighs/atom = 111.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.557495201964, Press = -0.465905812129933 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13896.228 -13896.228 -14026.612 -14026.612 252.23685 252.23685 47820.897 47820.897 389.46237 389.46237 44000 -13900.259 -13900.259 -14030.292 -14030.292 251.55815 251.55815 47852.205 47852.205 -912.97443 -912.97443 Loop time of 68.3327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.981 hours/ns, 14.634 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.108 | 68.108 | 68.108 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03894 | 0.03894 | 0.03894 | 0.0 | 0.06 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.24 Other | | 0.02021 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446212.0 ave 446212 max 446212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446212 Ave neighs/atom = 111.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.560180535954, Press = -1.23960467425097 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13900.259 -13900.259 -14030.292 -14030.292 251.55815 251.55815 47852.205 47852.205 -912.97443 -912.97443 45000 -13895.747 -13895.747 -14026.411 -14026.411 252.77849 252.77849 47881.88 47881.88 -1329.4132 -1329.4132 Loop time of 68.4017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.000 hours/ns, 14.620 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.176 | 68.176 | 68.176 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039319 | 0.039319 | 0.039319 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.24 Other | | 0.02009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445250.0 ave 445250 max 445250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445250 Ave neighs/atom = 111.31250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.544353230155, Press = -0.516043242014919 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13895.747 -13895.747 -14026.411 -14026.411 252.77849 252.77849 47881.88 47881.88 -1329.4132 -1329.4132 46000 -13896.373 -13896.373 -14028.125 -14028.125 254.88367 254.88367 47863.409 47863.409 -999.71978 -999.71978 Loop time of 68.3634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.990 hours/ns, 14.628 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.139 | 68.139 | 68.139 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 0.24 Other | | 0.01999 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444252.0 ave 444252 max 444252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444252 Ave neighs/atom = 111.06300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.520718852129, Press = -0.0965470132014262 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13896.373 -13896.373 -14028.125 -14028.125 254.88367 254.88367 47863.409 47863.409 -999.71978 -999.71978 47000 -13897.941 -13897.941 -14026.229 -14026.229 248.1817 248.1817 47864.576 47864.576 -819.79445 -819.79445 Loop time of 68.6675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.074 hours/ns, 14.563 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.441 | 68.441 | 68.441 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039412 | 0.039412 | 0.039412 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16659 | 0.16659 | 0.16659 | 0.0 | 0.24 Other | | 0.02009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444574.0 ave 444574 max 444574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444574 Ave neighs/atom = 111.14350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.506561436137, Press = -0.107489775701871 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13897.941 -13897.941 -14026.229 -14026.229 248.1817 248.1817 47864.576 47864.576 -819.79445 -819.79445 48000 -13898.158 -13898.158 -14025.81 -14025.81 246.95094 246.95094 47857.131 47857.131 -508.12818 -508.12818 Loop time of 68.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.011 hours/ns, 14.612 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.213 | 68.213 | 68.213 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038582 | 0.038582 | 0.038582 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.16573 | 0.16573 | 0.16573 | 0.0 | 0.24 Other | | 0.02026 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444800.0 ave 444800 max 444800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444800 Ave neighs/atom = 111.20000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.482049848421, Press = 0.553758236910193 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13898.158 -13898.158 -14025.81 -14025.81 246.95094 246.95094 47857.131 47857.131 -508.12818 -508.12818 49000 -13895.34 -13895.34 -14026.743 -14026.743 254.20871 254.20871 47852.312 47852.312 -494.56051 -494.56051 Loop time of 68.4766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.021 hours/ns, 14.604 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.25 | 68.25 | 68.25 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 0.25 Other | | 0.02029 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445104.0 ave 445104 max 445104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445104 Ave neighs/atom = 111.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.498131205266, Press = 0.892783966165064 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13895.34 -13895.34 -14026.743 -14026.743 254.20871 254.20871 47852.312 47852.312 -494.56051 -494.56051 50000 -13899.844 -13899.844 -14028.36 -14028.36 248.62217 248.62217 47818.593 47818.593 257.13768 257.13768 Loop time of 68.713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.087 hours/ns, 14.553 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.486 | 68.486 | 68.486 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039347 | 0.039347 | 0.039347 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.24 Other | | 0.02024 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445028.0 ave 445028 max 445028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445028 Ave neighs/atom = 111.25700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.502953622404, Press = 1.60132143442066 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13899.844 -13899.844 -14028.36 -14028.36 248.62217 248.62217 47818.593 47818.593 257.13768 257.13768 51000 -13900.975 -13900.975 -14029.442 -14029.442 248.52742 248.52742 47797.982 47797.982 671.18177 671.18177 Loop time of 68.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.053 hours/ns, 14.579 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.367 | 68.367 | 68.367 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039129 | 0.039129 | 0.039129 | 0.0 | 0.06 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.16641 | 0.16641 | 0.16641 | 0.0 | 0.24 Other | | 0.02009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446452.0 ave 446452 max 446452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446452 Ave neighs/atom = 111.61300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.510358552274, Press = 1.13343447266495 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13900.975 -13900.975 -14029.442 -14029.442 248.52742 248.52742 47797.982 47797.982 671.18177 671.18177 52000 -13895.969 -13895.969 -14027.933 -14027.933 255.29214 255.29214 47818.792 47818.792 377.88384 377.88384 Loop time of 68.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.115 hours/ns, 14.532 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.584 | 68.584 | 68.584 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039213 | 0.039213 | 0.039213 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.25 Other | | 0.02025 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447238.0 ave 447238 max 447238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447238 Ave neighs/atom = 111.80950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477832150508, Press = 0.444130329119607 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13895.969 -13895.969 -14027.933 -14027.933 255.29214 255.29214 47818.792 47818.792 377.88384 377.88384 53000 -13903.122 -13903.122 -14031.775 -14031.775 248.88898 248.88898 47822.033 47822.033 -286.73278 -286.73278 Loop time of 68.9699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.158 hours/ns, 14.499 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.742 | 68.742 | 68.742 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 0.06 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.24 Other | | 0.02021 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446398.0 ave 446398 max 446398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446398 Ave neighs/atom = 111.59950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.453685644641, Press = 0.308585607924254 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13903.122 -13903.122 -14031.775 -14031.775 248.88898 248.88898 47822.033 47822.033 -286.73278 -286.73278 54000 -13897.557 -13897.557 -14027.123 -14027.123 250.65277 250.65277 47823.514 47823.514 279.05343 279.05343 Loop time of 68.3977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.999 hours/ns, 14.620 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 | 68.173 | 68.173 | 68.173 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038949 | 0.038949 | 0.038949 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.24 Other | | 0.02004 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446152.0 ave 446152 max 446152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446152 Ave neighs/atom = 111.53800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436545692452, Press = 0.781617095062181 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13897.557 -13897.557 -14027.123 -14027.123 250.65277 250.65277 47823.514 47823.514 279.05343 279.05343 55000 -13898.557 -13898.557 -14030.172 -14030.172 254.6186 254.6186 47776.299 47776.299 1323.4457 1323.4457 Loop time of 68.2456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.957 hours/ns, 14.653 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 | 68.021 | 68.021 | 68.021 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038862 | 0.038862 | 0.038862 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.24 Other | | 0.01997 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446182.0 ave 446182 max 446182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446182 Ave neighs/atom = 111.54550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417641256027, Press = 1.7597102398559 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13898.557 -13898.557 -14030.172 -14030.172 254.6186 254.6186 47776.299 47776.299 1323.4457 1323.4457 56000 -13899.915 -13899.915 -14029.599 -14029.599 250.88332 250.88332 47775.604 47775.604 1339.601 1339.601 Loop time of 68.6108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.059 hours/ns, 14.575 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 | 68.386 | 68.386 | 68.386 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039149 | 0.039149 | 0.039149 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16532 | 0.16532 | 0.16532 | 0.0 | 0.24 Other | | 0.01991 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447702.0 ave 447702 max 447702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447702 Ave neighs/atom = 111.92550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405827093512, Press = 1.16616936793983 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13899.915 -13899.915 -14029.599 -14029.599 250.88332 250.88332 47775.604 47775.604 1339.601 1339.601 57000 -13896.555 -13896.555 -14031.236 -14031.236 260.54874 260.54874 47791.152 47791.152 891.07036 891.07036 Loop time of 69.1248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.201 hours/ns, 14.467 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.899 | 68.899 | 68.899 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039001 | 0.039001 | 0.039001 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16649 | 0.16649 | 0.16649 | 0.0 | 0.24 Other | | 0.02 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447852.0 ave 447852 max 447852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447852 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420904912021, Press = 0.532142903345895 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13896.555 -13896.555 -14031.236 -14031.236 260.54874 260.54874 47791.152 47791.152 891.07036 891.07036 58000 -13895.679 -13895.679 -14027.986 -14027.986 255.95689 255.95689 47788.55 47788.55 1266.9881 1266.9881 Loop time of 66.2064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.391 hours/ns, 15.104 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.985 | 65.985 | 65.985 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.25 Other | | 0.01969 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447474.0 ave 447474 max 447474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447474 Ave neighs/atom = 111.86850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430117572393, Press = 0.111604275540966 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13895.679 -13895.679 -14027.986 -14027.986 255.95689 255.95689 47788.55 47788.55 1266.9881 1266.9881 59000 -13898.169 -13898.169 -14030.131 -14030.131 255.28911 255.28911 47800.433 47800.433 633.23058 633.23058 Loop time of 66.4713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.464 hours/ns, 15.044 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.25 | 66.25 | 66.25 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.25 Other | | 0.01967 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447762.0 ave 447762 max 447762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447762 Ave neighs/atom = 111.94050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432189424245, Press = 0.0723508370175138 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13898.169 -13898.169 -14030.131 -14030.131 255.28911 255.28911 47800.433 47800.433 633.23058 633.23058 60000 -13896.448 -13896.448 -14028.433 -14028.433 255.33526 255.33526 47812.451 47812.451 453.71424 453.71424 Loop time of 66.0682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.352 hours/ns, 15.136 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.848 | 65.848 | 65.848 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.06 Output | 7.21e-05 | 7.21e-05 | 7.21e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.25 Other | | 0.01983 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446892.0 ave 446892 max 446892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446892 Ave neighs/atom = 111.72300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440366679287, Press = 0.110174317524447 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13896.448 -13896.448 -14028.433 -14028.433 255.33526 255.33526 47812.451 47812.451 453.71424 453.71424 61000 -13897.973 -13897.973 -14027.509 -14027.509 250.59715 250.59715 47804.942 47804.942 721.58958 721.58958 Loop time of 81.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.543 hours/ns, 12.322 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.875 | 80.875 | 80.875 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051311 | 0.051311 | 0.051311 | 0.0 | 0.06 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.26 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446302.0 ave 446302 max 446302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446302 Ave neighs/atom = 111.57550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440178981538, Press = -0.0526633634804416 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13897.973 -13897.973 -14027.509 -14027.509 250.59715 250.59715 47804.942 47804.942 721.58958 721.58958 62000 -13900.089 -13900.089 -14029.467 -14029.467 250.29048 250.29048 47811.457 47811.457 306.13841 306.13841 Loop time of 87.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.309 hours/ns, 11.427 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.147 | 87.147 | 87.147 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039715 | 0.039715 | 0.039715 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26571 | 0.26571 | 0.26571 | 0.0 | 0.30 Other | | 0.06094 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446902.0 ave 446902 max 446902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446902 Ave neighs/atom = 111.72550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440816165281, Press = -0.215018336329205 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13900.089 -13900.089 -14029.467 -14029.467 250.29048 250.29048 47811.457 47811.457 306.13841 306.13841 63000 -13895.889 -13895.889 -14028.161 -14028.161 255.88807 255.88807 47817.627 47817.627 362.84489 362.84489 Loop time of 85.2709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.686 hours/ns, 11.727 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.962 | 84.962 | 84.962 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039674 | 0.039674 | 0.039674 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.22828 | 0.22828 | 0.22828 | 0.0 | 0.27 Other | | 0.04064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446650.0 ave 446650 max 446650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446650 Ave neighs/atom = 111.66250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445248800688, Press = -0.641253713652756 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13895.889 -13895.889 -14028.161 -14028.161 255.88807 255.88807 47817.627 47817.627 362.84489 362.84489 64000 -13899.869 -13899.869 -14029.996 -14029.996 251.73942 251.73942 47843.344 47843.344 -638.14959 -638.14959 Loop time of 87.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.286 hours/ns, 11.438 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.05 | 87.05 | 87.05 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080861 | 0.080861 | 0.080861 | 0.0 | 0.09 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.27813 | 0.27813 | 0.27813 | 0.0 | 0.32 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446370.0 ave 446370 max 446370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446370 Ave neighs/atom = 111.59250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461968103504, Press = -0.90622901756224 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13899.869 -13899.869 -14029.996 -14029.996 251.73942 251.73942 47843.344 47843.344 -638.14959 -638.14959 65000 -13898.213 -13898.213 -14027.792 -14027.792 250.67951 250.67951 47847.491 47847.491 -542.00966 -542.00966 Loop time of 87.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.197 hours/ns, 11.480 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.828 | 86.828 | 86.828 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041312 | 0.041312 | 0.041312 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 0.25 Other | | 0.02046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445258.0 ave 445258 max 445258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445258 Ave neighs/atom = 111.31450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441251484309, Press = -0.272357906771982 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13898.213 -13898.213 -14027.792 -14027.792 250.67951 250.67951 47847.491 47847.491 -542.00966 -542.00966 66000 -13900.852 -13900.852 -14031.46 -14031.46 252.67071 252.67071 47839.236 47839.236 -699.29028 -699.29028 Loop time of 85.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.841 hours/ns, 11.651 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.572 | 85.572 | 85.572 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 0.05 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.17185 | 0.17185 | 0.17185 | 0.0 | 0.20 Other | | 0.04185 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445080.0 ave 445080 max 445080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445080 Ave neighs/atom = 111.27000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448496235783, Press = -0.11736686045608 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13900.852 -13900.852 -14031.46 -14031.46 252.67071 252.67071 47839.236 47839.236 -699.29028 -699.29028 67000 -13897.645 -13897.645 -14030.179 -14030.179 256.3957 256.3957 47838.298 47838.298 -513.74831 -513.74831 Loop time of 82.2062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.835 hours/ns, 12.165 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.877 | 81.877 | 81.877 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060038 | 0.060038 | 0.060038 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.2481 | 0.2481 | 0.2481 | 0.0 | 0.30 Other | | 0.02054 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445710.0 ave 445710 max 445710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445710 Ave neighs/atom = 111.42750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436245317271, Press = 0.083756634439677 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13897.645 -13897.645 -14030.179 -14030.179 256.3957 256.3957 47838.298 47838.298 -513.74831 -513.74831 68000 -13897.135 -13897.135 -14029.618 -14029.618 256.29621 256.29621 47856.08 47856.08 -915.282 -915.282 Loop time of 81.8528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.737 hours/ns, 12.217 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.624 | 81.624 | 81.624 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03912 | 0.03912 | 0.03912 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16852 | 0.16852 | 0.16852 | 0.0 | 0.21 Other | | 0.02099 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445860.0 ave 445860 max 445860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445860 Ave neighs/atom = 111.46500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448066380269, Press = -0.0160039161179317 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13897.135 -13897.135 -14029.618 -14029.618 256.29621 256.29621 47856.08 47856.08 -915.282 -915.282 69000 -13894.518 -13894.518 -14026.772 -14026.772 255.85441 255.85441 47849.099 47849.099 -310.91872 -310.91872 Loop time of 82.5232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.923 hours/ns, 12.118 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.182 | 82.182 | 82.182 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059402 | 0.059402 | 0.059402 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.26134 | 0.26134 | 0.26134 | 0.0 | 0.32 Other | | 0.02078 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445326.0 ave 445326 max 445326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445326 Ave neighs/atom = 111.33150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448706099556, Press = 0.104108924920779 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13894.518 -13894.518 -14026.772 -14026.772 255.85441 255.85441 47849.099 47849.099 -310.91872 -310.91872 70000 -13900.528 -13900.528 -14031.01 -14031.01 252.4258 252.4258 47832.771 47832.771 -391.30836 -391.30836 Loop time of 83.1877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.108 hours/ns, 12.021 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 | 82.902 | 82.902 | 82.902 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06915 | 0.06915 | 0.06915 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.19568 | 0.19568 | 0.19568 | 0.0 | 0.24 Other | | 0.02045 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445158.0 ave 445158 max 445158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445158 Ave neighs/atom = 111.28950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465555248272, Press = 0.0604179522953893 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13900.528 -13900.528 -14031.01 -14031.01 252.4258 252.4258 47832.771 47832.771 -391.30836 -391.30836 71000 -13899.86 -13899.86 -14031.009 -14031.009 253.71528 253.71528 47849.022 47849.022 -949.82332 -949.82332 Loop time of 86.3888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 23.997 hours/ns, 11.576 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.065 | 86.065 | 86.065 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089398 | 0.089398 | 0.089398 | 0.0 | 0.10 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21364 | 0.21364 | 0.21364 | 0.0 | 0.25 Other | | 0.02049 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446104.0 ave 446104 max 446104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446104 Ave neighs/atom = 111.52600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.453631086775, Press = 0.191106186503782 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13899.86 -13899.86 -14031.009 -14031.009 253.71528 253.71528 47849.022 47849.022 -949.82332 -949.82332 72000 -13895.956 -13895.956 -14027.726 -14027.726 254.91854 254.91854 47827.177 47827.177 103.36349 103.36349 Loop time of 84.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.540 hours/ns, 11.800 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.445 | 84.445 | 84.445 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039976 | 0.039976 | 0.039976 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.23872 | 0.23872 | 0.23872 | 0.0 | 0.28 Other | | 0.02042 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445366.0 ave 445366 max 445366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445366 Ave neighs/atom = 111.34150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430433779964, Press = 0.57075617810781 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13895.956 -13895.956 -14027.726 -14027.726 254.91854 254.91854 47827.177 47827.177 103.36349 103.36349 73000 -13899.5 -13899.5 -14029.202 -14029.202 250.91675 250.91675 47796.944 47796.944 731.4958 731.4958 Loop time of 82.8692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.019 hours/ns, 12.067 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.54 | 82.54 | 82.54 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059163 | 0.059163 | 0.059163 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24895 | 0.24895 | 0.24895 | 0.0 | 0.30 Other | | 0.02063 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446012.0 ave 446012 max 446012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446012 Ave neighs/atom = 111.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.42588706803, Press = 0.567412956078625 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13899.5 -13899.5 -14029.202 -14029.202 250.91675 250.91675 47796.944 47796.944 731.4958 731.4958 74000 -13895.548 -13895.548 -14026.969 -14026.969 254.24289 254.24289 47768.743 47768.743 1927.2925 1927.2925 Loop time of 75.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.908 hours/ns, 13.285 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.003 | 75.003 | 75.003 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.20778 | 0.20778 | 0.20778 | 0.0 | 0.28 Other | | 0.02005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446934.0 ave 446934 max 446934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446934 Ave neighs/atom = 111.73350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422645725829, Press = 0.465713674262238 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13895.548 -13895.548 -14026.969 -14026.969 254.24289 254.24289 47768.743 47768.743 1927.2925 1927.2925 75000 -13898.585 -13898.585 -14028.811 -14028.811 251.92977 251.92977 47731.322 47731.322 2791.8356 2791.8356 Loop time of 74.665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.740 hours/ns, 13.393 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.431 | 74.431 | 74.431 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04233 | 0.04233 | 0.04233 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.17167 | 0.17167 | 0.17167 | 0.0 | 0.23 Other | | 0.02033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448366.0 ave 448366 max 448366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448366 Ave neighs/atom = 112.09150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41519308481, Press = 0.0696405475218646 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13898.585 -13898.585 -14028.811 -14028.811 251.92977 251.92977 47731.322 47731.322 2791.8356 2791.8356 76000 -13896.28 -13896.28 -14031.022 -14031.022 260.66908 260.66908 47800.48 47800.48 602.7543 602.7543 Loop time of 76.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.206 hours/ns, 13.099 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.085 | 76.085 | 76.085 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039863 | 0.039863 | 0.039863 | 0.0 | 0.05 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 0.25 Other | | 0.02122 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449666.0 ave 449666 max 449666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449666 Ave neighs/atom = 112.41650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410921250213, Press = -0.240806161115019 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13896.28 -13896.28 -14031.022 -14031.022 260.66908 260.66908 47800.48 47800.48 602.7543 602.7543 77000 -13899.921 -13899.921 -14029.676 -14029.676 251.01947 251.01947 47810.466 47810.466 415.7941 415.7941 Loop time of 75.1645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.879 hours/ns, 13.304 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 | 74.934 | 74.934 | 74.934 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.22 Other | | 0.02264 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446834.0 ave 446834 max 446834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446834 Ave neighs/atom = 111.70850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396349682211, Press = -0.108371078897684 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13899.921 -13899.921 -14029.676 -14029.676 251.01947 251.01947 47810.466 47810.466 415.7941 415.7941 78000 -13897.467 -13897.467 -14025.804 -14025.804 248.27584 248.27584 47824.062 47824.062 419.29554 419.29554 Loop time of 69.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.398 hours/ns, 14.320 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.609 | 69.609 | 69.609 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038677 | 0.038677 | 0.038677 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16591 | 0.16591 | 0.16591 | 0.0 | 0.24 Other | | 0.02036 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447192.0 ave 447192 max 447192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447192 Ave neighs/atom = 111.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393519533057, Press = -0.0743088304362838 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13897.467 -13897.467 -14025.804 -14025.804 248.27584 248.27584 47824.062 47824.062 419.29554 419.29554 79000 -13895.856 -13895.856 -14027.181 -14027.181 254.05604 254.05604 47848.862 47848.862 -443.23195 -443.23195 Loop time of 67.8108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.836 hours/ns, 14.747 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.588 | 67.588 | 67.588 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.24 Other | | 0.01982 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445988.0 ave 445988 max 445988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445988 Ave neighs/atom = 111.49700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367722627801, Press = -0.210567140466413 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13895.856 -13895.856 -14027.181 -14027.181 254.05604 254.05604 47848.862 47848.862 -443.23195 -443.23195 80000 -13899.043 -13899.043 -14030.412 -14030.412 254.14138 254.14138 47883.47 47883.47 -1770.4862 -1770.4862 Loop time of 68.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.063 hours/ns, 14.572 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 | 68.398 | 68.398 | 68.398 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03985 | 0.03985 | 0.03985 | 0.0 | 0.06 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.16758 | 0.16758 | 0.16758 | 0.0 | 0.24 Other | | 0.0201 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445324.0 ave 445324 max 445324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445324 Ave neighs/atom = 111.33100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359455282331, Press = -0.57467398620461 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13899.043 -13899.043 -14030.412 -14030.412 254.14138 254.14138 47883.47 47883.47 -1770.4862 -1770.4862 81000 -13895.593 -13895.593 -14028.462 -14028.462 257.04294 257.04294 47894.908 47894.908 -1945.4051 -1945.4051 Loop time of 68.2716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.964 hours/ns, 14.647 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.047 | 68.047 | 68.047 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038967 | 0.038967 | 0.038967 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.24 Other | | 0.01999 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444224.0 ave 444224 max 444224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444224 Ave neighs/atom = 111.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33842421056, Press = -0.249136156532874 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13895.593 -13895.593 -14028.462 -14028.462 257.04294 257.04294 47894.908 47894.908 -1945.4051 -1945.4051 82000 -13900.54 -13900.54 -14029.708 -14029.708 249.8829 249.8829 47875.821 47875.821 -1573.5466 -1573.5466 Loop time of 67.5479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.763 hours/ns, 14.804 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.323 | 67.323 | 67.323 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038911 | 0.038911 | 0.038911 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.25 Other | | 0.0199 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443174.0 ave 443174 max 443174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443174 Ave neighs/atom = 110.79350 Neighbor list builds = 0 Dangerous builds = 0 47826.6552176848 LAMMPS calculation completed