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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Dec 2020 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.254352 40.254352 40.254352) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 65228.6698989212 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13362.151 -13362.151 -13524.021 -13524.021 313.15 313.15 65228.67 65228.67 2650.6286 2650.6286 1000 -13176.959 -13176.959 -13350.019 -13350.019 334.79637 334.79637 67155.938 67155.938 -1642.983 -1642.983 Loop time of 47.063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.073 hours/ns, 21.248 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.27 | 46.27 | 46.27 | 0.0 | 98.31 Neigh | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.08 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.24 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.58597 | 0.58597 | 0.58597 | 0.0 | 1.25 Other | | 0.05563 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7580.00 ave 7580 max 7580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276219.0 ave 276219 max 276219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276219 Ave neighs/atom = 69.054750 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13176.959 -13176.959 -13350.019 -13350.019 334.79637 334.79637 67155.938 67155.938 -1642.983 -1642.983 2000 -13197.02 -13197.02 -13353.096 -13353.096 301.94032 301.94032 66908.88 66908.88 439.7493 439.7493 Loop time of 47.2736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.132 hours/ns, 21.153 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.623 | 46.623 | 46.623 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19453 | 0.19453 | 0.19453 | 0.0 | 0.41 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.42665 | 0.42665 | 0.42665 | 0.0 | 0.90 Other | | 0.02892 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534.00 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276021.0 ave 276021 max 276021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276021 Ave neighs/atom = 69.005250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13175.96 -13175.96 -13341.842 -13341.842 320.91022 320.91022 67038.386 67038.386 209.10071 209.10071 3000 -13162.895 -13162.895 -13338.138 -13338.138 339.02031 339.02031 67092.345 67092.345 143.86418 143.86418 Loop time of 50.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.016 hours/ns, 19.819 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.819 | 49.819 | 49.819 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.27 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.43218 | 0.43218 | 0.43218 | 0.0 | 0.86 Other | | 0.06792 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7569.00 ave 7569 max 7569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276346.0 ave 276346 max 276346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276346 Ave neighs/atom = 69.086500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13162.895 -13162.895 -13338.138 -13338.138 339.02031 339.02031 67092.345 67092.345 143.86418 143.86418 4000 -13172.289 -13172.289 -13339.637 -13339.637 323.7455 323.7455 67033.036 67033.036 495.34572 495.34572 Loop time of 47.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.100 hours/ns, 21.205 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.349 | 46.349 | 46.349 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17193 | 0.17193 | 0.17193 | 0.0 | 0.36 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.54149 | 0.54149 | 0.54149 | 0.0 | 1.15 Other | | 0.09638 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530.00 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276211.0 ave 276211 max 276211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276211 Ave neighs/atom = 69.052750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13172.289 -13172.289 -13339.637 -13339.637 323.7455 323.7455 67033.036 67033.036 495.34572 495.34572 5000 -13165.489 -13165.489 -13342.033 -13342.033 341.53582 341.53582 67124.348 67124.348 -501.14801 -501.14801 Loop time of 45.4009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.611 hours/ns, 22.026 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.828 | 44.828 | 44.828 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16989 | 0.16989 | 0.16989 | 0.0 | 0.37 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.33909 | 0.33909 | 0.33909 | 0.0 | 0.75 Other | | 0.06361 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530.00 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276314.0 ave 276314 max 276314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276314 Ave neighs/atom = 69.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 337.427274101528, Press = 21.4673222261455 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13165.489 -13165.489 -13342.033 -13342.033 341.53582 341.53582 67124.348 67124.348 -501.14801 -501.14801 6000 -13170.789 -13170.789 -13344.079 -13344.079 335.24132 335.24132 67016.496 67016.496 384.28282 384.28282 Loop time of 35.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.804 hours/ns, 28.333 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.813 | 34.813 | 34.813 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.36 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.32709 | 0.32709 | 0.32709 | 0.0 | 0.93 Other | | 0.02899 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564.00 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276225.0 ave 276225 max 276225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276225 Ave neighs/atom = 69.056250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927387552498, Press = -22.6427955441566 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13170.789 -13170.789 -13344.079 -13344.079 335.24132 335.24132 67016.496 67016.496 384.28282 384.28282 7000 -13164.281 -13164.281 -13338.972 -13338.972 337.95267 337.95267 67067.445 67067.445 283.75641 283.75641 Loop time of 31.196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.770 ns/day, 8.666 hours/ns, 32.055 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.803 | 30.803 | 30.803 | 0.0 | 98.74 Neigh | 0.0091134 | 0.0091134 | 0.0091134 | 0.0 | 0.03 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.36 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24916 | 0.24916 | 0.24916 | 0.0 | 0.80 Other | | 0.02178 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7548.00 ave 7548 max 7548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276092.0 ave 276092 max 276092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276092 Ave neighs/atom = 69.023000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.316662493806, Press = 25.0481041875952 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13164.281 -13164.281 -13338.972 -13338.972 337.95267 337.95267 67067.445 67067.445 283.75641 283.75641 8000 -13168.273 -13168.273 -13342.44 -13342.44 336.93769 336.93769 67185.575 67185.575 -1300.3714 -1300.3714 Loop time of 27.8568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.102 ns/day, 7.738 hours/ns, 35.898 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.461 | 27.461 | 27.461 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072145 | 0.072145 | 0.072145 | 0.0 | 0.26 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.27181 | 0.27181 | 0.27181 | 0.0 | 0.98 Other | | 0.05139 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7580.00 ave 7580 max 7580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276268.0 ave 276268 max 276268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276268 Ave neighs/atom = 69.067000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.113686240444, Press = -9.1255331589989 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13168.273 -13168.273 -13342.44 -13342.44 336.93769 336.93769 67185.575 67185.575 -1300.3714 -1300.3714 9000 -13168.704 -13168.704 -13340.952 -13340.952 333.22613 333.22613 67002.507 67002.507 778.90947 778.90947 Loop time of 29.0727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.972 ns/day, 8.076 hours/ns, 34.397 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.738 | 28.738 | 28.738 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091244 | 0.091244 | 0.091244 | 0.0 | 0.31 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.22025 | 0.22025 | 0.22025 | 0.0 | 0.76 Other | | 0.0227 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7489.00 ave 7489 max 7489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276045.0 ave 276045 max 276045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276045 Ave neighs/atom = 69.011250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.700269357858, Press = 2.3310071986876 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13168.704 -13168.704 -13340.952 -13340.952 333.22613 333.22613 67002.507 67002.507 778.90947 778.90947 10000 -13164.684 -13164.684 -13339.672 -13339.672 338.52742 338.52742 67136.705 67136.705 -474.84855 -474.84855 Loop time of 26.2597 on 1 procs for 1000 steps with 4000 atoms Performance: 3.290 ns/day, 7.294 hours/ns, 38.081 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.868 | 25.868 | 25.868 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.43 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25743 | 0.25743 | 0.25743 | 0.0 | 0.98 Other | | 0.02181 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7571.00 ave 7571 max 7571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276327.0 ave 276327 max 276327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276327 Ave neighs/atom = 69.081750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.840333422964, Press = 1.18844740073045 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13164.684 -13164.684 -13339.672 -13339.672 338.52742 338.52742 67136.705 67136.705 -474.84855 -474.84855 11000 -13171.608 -13171.608 -13343.283 -13343.283 332.11596 332.11596 67066.893 67066.893 -122.98818 -122.98818 Loop time of 27.9966 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.719 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.516 | 27.516 | 27.516 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.42 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.3225 | 0.3225 | 0.3225 | 0.0 | 1.15 Other | | 0.04182 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7548.00 ave 7548 max 7548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276148.0 ave 276148 max 276148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276148 Ave neighs/atom = 69.037000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.927568072896, Press = -2.17295672256698 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13171.608 -13171.608 -13343.283 -13343.283 332.11596 332.11596 67066.893 67066.893 -122.98818 -122.98818 12000 -13171.815 -13171.815 -13341.888 -13341.888 329.01802 329.01802 66986.084 66986.084 823.98494 823.98494 Loop time of 26.376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.276 ns/day, 7.327 hours/ns, 37.913 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.936 | 25.936 | 25.936 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063265 | 0.063265 | 0.063265 | 0.0 | 0.24 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.35442 | 0.35442 | 0.35442 | 0.0 | 1.34 Other | | 0.02187 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7609.00 ave 7609 max 7609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276292.0 ave 276292 max 276292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276292 Ave neighs/atom = 69.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.839122769079, Press = 1.1755548624562 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13171.815 -13171.815 -13341.888 -13341.888 329.01802 329.01802 66986.084 66986.084 823.98494 823.98494 13000 -13169.323 -13169.323 -13339.692 -13339.692 329.59159 329.59159 67130.825 67130.825 -474.24205 -474.24205 Loop time of 29.2271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.215 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.88 | 28.88 | 28.88 | 0.0 | 98.81 Neigh | 0.0074758 | 0.0074758 | 0.0074758 | 0.0 | 0.03 Comm | 0.05937 | 0.05937 | 0.05937 | 0.0 | 0.20 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25827 | 0.25827 | 0.25827 | 0.0 | 0.88 Other | | 0.02156 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7560.00 ave 7560 max 7560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276181.0 ave 276181 max 276181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276181 Ave neighs/atom = 69.045250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.41339947532, Press = 1.40615274823994 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13169.323 -13169.323 -13339.692 -13339.692 329.59159 329.59159 67130.825 67130.825 -474.24205 -474.24205 14000 -13169.672 -13169.672 -13339.534 -13339.534 328.60885 328.60885 67105.426 67105.426 -215.19168 -215.19168 Loop time of 27.1836 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.787 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.872 | 26.872 | 26.872 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051277 | 0.051277 | 0.051277 | 0.0 | 0.19 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.23848 | 0.23848 | 0.23848 | 0.0 | 0.88 Other | | 0.0215 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7563.00 ave 7563 max 7563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276104.0 ave 276104 max 276104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276104 Ave neighs/atom = 69.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.266470498934, Press = -3.76653686480117 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13169.672 -13169.672 -13339.534 -13339.534 328.60885 328.60885 67105.426 67105.426 -215.19168 -215.19168 15000 -13173.085 -13173.085 -13343.517 -13343.517 329.71371 329.71371 66940.07 66940.07 1203.0035 1203.0035 Loop time of 28.483 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.912 hours/ns, 35.109 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.088 | 28.088 | 28.088 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059746 | 0.059746 | 0.059746 | 0.0 | 0.21 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.29324 | 0.29324 | 0.29324 | 0.0 | 1.03 Other | | 0.04168 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484.00 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276233.0 ave 276233 max 276233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276233 Ave neighs/atom = 69.058250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011799501211, Press = 4.60443940607744 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13173.085 -13173.085 -13343.517 -13343.517 329.71371 329.71371 66940.07 66940.07 1203.0035 1203.0035 16000 -13168.05 -13168.05 -13339.441 -13339.441 331.56582 331.56582 67174.711 67174.711 -931.54882 -931.54882 Loop time of 28.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.878 hours/ns, 35.259 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.96 | 27.96 | 27.96 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064741 | 0.064741 | 0.064741 | 0.0 | 0.23 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.27532 | 0.27532 | 0.27532 | 0.0 | 0.97 Other | | 0.06169 | | | 0.22 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629.00 ave 7629 max 7629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276427.0 ave 276427 max 276427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276427 Ave neighs/atom = 69.106750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958625152226, Press = 0.577093770207441 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13168.05 -13168.05 -13339.441 -13339.441 331.56582 331.56582 67174.711 67174.711 -931.54882 -931.54882 17000 -13171.614 -13171.614 -13345.89 -13345.89 337.14806 337.14806 67008.927 67008.927 307.23816 307.23816 Loop time of 27.4275 on 1 procs for 1000 steps with 4000 atoms Performance: 3.150 ns/day, 7.619 hours/ns, 36.460 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.09 | 27.09 | 27.09 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.26 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.24338 | 0.24338 | 0.24338 | 0.0 | 0.89 Other | | 0.02175 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7478.00 ave 7478 max 7478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276055.0 ave 276055 max 276055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276055 Ave neighs/atom = 69.013750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852844803329, Press = -1.25296775016562 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13171.614 -13171.614 -13345.89 -13345.89 337.14806 337.14806 67008.927 67008.927 307.23816 307.23816 18000 -13167.632 -13167.632 -13340.113 -13340.113 333.67699 333.67699 67094.115 67094.115 -82.71778 -82.71778 Loop time of 28.3024 on 1 procs for 1000 steps with 4000 atoms Performance: 3.053 ns/day, 7.862 hours/ns, 35.333 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.953 | 27.953 | 27.953 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071971 | 0.071971 | 0.071971 | 0.0 | 0.25 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.25547 | 0.25547 | 0.25547 | 0.0 | 0.90 Other | | 0.02151 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582.00 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276296.0 ave 276296 max 276296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276296 Ave neighs/atom = 69.074000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818985885007, Press = 0.633123891287731 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13167.632 -13167.632 -13340.113 -13340.113 333.67699 333.67699 67094.115 67094.115 -82.71778 -82.71778 19000 -13171.893 -13171.893 -13342.944 -13342.944 330.90918 330.90918 67116.821 67116.821 -615.19187 -615.19187 Loop time of 29.4144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.937 ns/day, 8.171 hours/ns, 33.997 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.069 | 29.069 | 29.069 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072784 | 0.072784 | 0.072784 | 0.0 | 0.25 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.25025 | 0.25025 | 0.25025 | 0.0 | 0.85 Other | | 0.02217 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498.00 ave 7498 max 7498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276233.0 ave 276233 max 276233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276233 Ave neighs/atom = 69.058250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845879635403, Press = -0.226999364445958 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13171.893 -13171.893 -13342.944 -13342.944 330.90918 330.90918 67116.821 67116.821 -615.19187 -615.19187 20000 -13165.693 -13165.693 -13339.701 -13339.701 336.63138 336.63138 67072.214 67072.214 137.98538 137.98538 Loop time of 27.2073 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.558 hours/ns, 36.755 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081983 | 0.081983 | 0.081983 | 0.0 | 0.30 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 1.08 Other | | 0.02181 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7583.00 ave 7583 max 7583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276159.0 ave 276159 max 276159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276159 Ave neighs/atom = 69.039750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856227827485, Press = -0.55272647039797 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13165.693 -13165.693 -13339.701 -13339.701 336.63138 336.63138 67072.214 67072.214 137.98538 137.98538 21000 -13171.381 -13171.381 -13345.966 -13345.966 337.74759 337.74759 67083.61 67083.61 -527.62313 -527.62313 Loop time of 27.9528 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.775 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.546 | 27.546 | 27.546 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088604 | 0.088604 | 0.088604 | 0.0 | 0.32 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.23616 | 0.23616 | 0.23616 | 0.0 | 0.84 Other | | 0.0818 | | | 0.29 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611.00 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276189.0 ave 276189 max 276189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276189 Ave neighs/atom = 69.047250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803129320211, Press = 0.0938984612049052 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13171.381 -13171.381 -13345.966 -13345.966 337.74759 337.74759 67083.61 67083.61 -527.62313 -527.62313 22000 -13171.305 -13171.305 -13342.265 -13342.265 330.73316 330.73316 67094.964 67094.964 -338.2975 -338.2975 Loop time of 24.9105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.468 ns/day, 6.920 hours/ns, 40.144 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.569 | 24.569 | 24.569 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051788 | 0.051788 | 0.051788 | 0.0 | 0.21 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.26844 | 0.26844 | 0.26844 | 0.0 | 1.08 Other | | 0.02176 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7566.00 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276277.0 ave 276277 max 276277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276277 Ave neighs/atom = 69.069250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730817885209, Press = -1.11219065955076 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13171.305 -13171.305 -13342.265 -13342.265 330.73316 330.73316 67094.964 67094.964 -338.2975 -338.2975 23000 -13167.809 -13167.809 -13341.494 -13341.494 336.00566 336.00566 67026.028 67026.028 495.35203 495.35203 Loop time of 23.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.840 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.589 | 23.589 | 23.589 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074688 | 0.074688 | 0.074688 | 0.0 | 0.31 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.21492 | 0.21492 | 0.21492 | 0.0 | 0.90 Other | | 0.02199 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521.00 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276204.0 ave 276204 max 276204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276204 Ave neighs/atom = 69.051000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717392899038, Press = 0.682162558037601 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13167.809 -13167.809 -13341.494 -13341.494 336.00566 336.00566 67026.028 67026.028 495.35203 495.35203 24000 -13168.549 -13168.549 -13341.622 -13341.622 334.82251 334.82251 67215.739 67215.739 -1492.7916 -1492.7916 Loop time of 22.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.463 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.156 | 22.156 | 22.156 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059192 | 0.059192 | 0.059192 | 0.0 | 0.26 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.23375 | 0.23375 | 0.23375 | 0.0 | 1.04 Other | | 0.04168 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639.00 ave 7639 max 7639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276348.0 ave 276348 max 276348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276348 Ave neighs/atom = 69.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674454334969, Press = 0.0296116924596726 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13168.549 -13168.549 -13341.622 -13341.622 334.82251 334.82251 67215.739 67215.739 -1492.7916 -1492.7916 25000 -13169.985 -13169.985 -13341.845 -13341.845 332.47419 332.47419 67045.828 67045.828 279.87821 279.87821 Loop time of 20.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 4.120 ns/day, 5.825 hours/ns, 47.691 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051286 | 0.051286 | 0.051286 | 0.0 | 0.24 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19706 | 0.19706 | 0.19706 | 0.0 | 0.94 Other | | 0.02177 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7516.00 ave 7516 max 7516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 275977.0 ave 275977 max 275977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275977 Ave neighs/atom = 68.994250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.642852847413, Press = -2.64107722174813 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13169.985 -13169.985 -13341.845 -13341.845 332.47419 332.47419 67045.828 67045.828 279.87821 279.87821 26000 -13168.035 -13168.035 -13342.148 -13342.148 336.83425 336.83425 67000.023 67000.023 725.38268 725.38268 Loop time of 21.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.497 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 | 21.648 | 21.648 | 21.648 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088203 | 0.088203 | 0.088203 | 0.0 | 0.40 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22144 | 0.22144 | 0.22144 | 0.0 | 1.01 Other | | 0.0216 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7592.00 ave 7592 max 7592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276265.0 ave 276265 max 276265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276265 Ave neighs/atom = 69.066250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612851036555, Press = 0.929102816520154 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13168.035 -13168.035 -13342.148 -13342.148 336.83425 336.83425 67000.023 67000.023 725.38268 725.38268 27000 -13169.196 -13169.196 -13340.504 -13340.504 331.40642 331.40642 67139.363 67139.363 -599.42827 -599.42827 Loop time of 21.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 4.001 ns/day, 5.999 hours/ns, 46.304 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 | 21.325 | 21.325 | 21.325 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051477 | 0.051477 | 0.051477 | 0.0 | 0.24 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.19853 | 0.19853 | 0.19853 | 0.0 | 0.92 Other | | 0.02153 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7561.00 ave 7561 max 7561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276306.0 ave 276306 max 276306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276306 Ave neighs/atom = 69.076500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672983521785, Press = -0.561082914315659 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13169.196 -13169.196 -13340.504 -13340.504 331.40642 331.40642 67139.363 67139.363 -599.42827 -599.42827 28000 -13161.026 -13161.026 -13336.594 -13336.594 339.64787 339.64787 67095.61 67095.61 197.25338 197.25338 Loop time of 23.21 on 1 procs for 1000 steps with 4000 atoms Performance: 3.723 ns/day, 6.447 hours/ns, 43.085 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.885 | 22.885 | 22.885 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05317 | 0.05317 | 0.05317 | 0.0 | 0.23 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.24907 | 0.24907 | 0.24907 | 0.0 | 1.07 Other | | 0.02286 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594.00 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276163.0 ave 276163 max 276163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276163 Ave neighs/atom = 69.040750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74390691784, Press = 0.139113585329138 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13161.026 -13161.026 -13336.594 -13336.594 339.64787 339.64787 67095.61 67095.61 197.25338 197.25338 29000 -13171.502 -13171.502 -13341.55 -13341.55 328.96898 328.96898 67105.697 67105.697 -421.5202 -421.5202 Loop time of 21.0155 on 1 procs for 1000 steps with 4000 atoms Performance: 4.111 ns/day, 5.838 hours/ns, 47.584 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051424 | 0.051424 | 0.051424 | 0.0 | 0.24 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.2051 | 0.2051 | 0.2051 | 0.0 | 0.94 Other | | 0.02203 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588.00 ave 7588 max 7588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276490.0 ave 276490 max 276490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276490 Ave neighs/atom = 69.122500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.844541370393, Press = 0.735998996489902 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13186.512 -13186.512 -13349.348 -13349.348 315.01771 315.01771 67011.149 67011.149 -168.79142 -168.79142 30000 -13183.582 -13183.582 -13349.033 -13349.033 320.07504 320.07504 66982.767 66982.767 152.46829 152.46829 Loop time of 19.969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.547 hours/ns, 50.078 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052133 | 0.052133 | 0.052133 | 0.0 | 0.26 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18019 | 0.18019 | 0.18019 | 0.0 | 0.90 Other | | 0.02188 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651.00 ave 7651 max 7651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276353.0 ave 276353 max 276353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276353 Ave neighs/atom = 69.088250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.830802445124, Press = -2.17231272685052 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13183.582 -13183.582 -13349.033 -13349.033 320.07504 320.07504 66982.767 66982.767 152.46829 152.46829 31000 -13190.818 -13190.818 -13353.175 -13353.175 314.09189 314.09189 67006.259 67006.259 -489.79214 -489.79214 Loop time of 22.1629 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.156 hours/ns, 45.121 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.874 | 21.874 | 21.874 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052025 | 0.052025 | 0.052025 | 0.0 | 0.23 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21477 | 0.21477 | 0.21477 | 0.0 | 0.97 Other | | 0.02245 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7511.00 ave 7511 max 7511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276384.0 ave 276384 max 276384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276384 Ave neighs/atom = 69.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.88037762045, Press = 1.94218308182641 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13190.818 -13190.818 -13353.175 -13353.175 314.09189 314.09189 67006.259 67006.259 -489.79214 -489.79214 32000 -13190.436 -13190.436 -13349.057 -13349.057 306.86355 306.86355 66942.574 66942.574 515.74976 515.74976 Loop time of 21.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.683 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 | 21.567 | 21.567 | 21.567 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074007 | 0.074007 | 0.074007 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.21333 | 0.21333 | 0.21333 | 0.0 | 0.97 Other | | 0.03562 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7605.00 ave 7605 max 7605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276381.0 ave 276381 max 276381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276381 Ave neighs/atom = 69.095250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.809927925787, Press = -0.354080007130802 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13190.436 -13190.436 -13349.057 -13349.057 306.86355 306.86355 66942.574 66942.574 515.74976 515.74976 33000 -13193.374 -13193.374 -13352.214 -13352.214 307.28675 307.28675 66968.476 66968.476 -36.802496 -36.802496 Loop time of 19.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.167 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.901 | 18.901 | 18.901 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050954 | 0.050954 | 0.050954 | 0.0 | 0.27 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.19576 | 0.19576 | 0.19576 | 0.0 | 1.02 Other | | 0.02154 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594.00 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276426.0 ave 276426 max 276426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276426 Ave neighs/atom = 69.106500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.767245305321, Press = -0.157859027259676 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13193.374 -13193.374 -13352.214 -13352.214 307.28675 307.28675 66968.476 66968.476 -36.802496 -36.802496 34000 -13191.259 -13191.259 -13353.066 -13353.066 313.02709 313.02709 66916.895 66916.895 499.11164 499.11164 Loop time of 19.3443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.373 hours/ns, 51.695 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.028 | 19.028 | 19.028 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071855 | 0.071855 | 0.071855 | 0.0 | 0.37 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 1.15 Other | | 0.02158 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624.00 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276325.0 ave 276325 max 276325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276325 Ave neighs/atom = 69.081250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.660496647572, Press = -0.718054741338132 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13191.259 -13191.259 -13353.066 -13353.066 313.02709 313.02709 66916.895 66916.895 499.11164 499.11164 35000 -13189.457 -13189.457 -13350.559 -13350.559 311.66316 311.66316 67059.959 67059.959 -889.62587 -889.62587 Loop time of 19.458 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.393 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.205 | 19.205 | 19.205 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051498 | 0.051498 | 0.051498 | 0.0 | 0.26 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.17934 | 0.17934 | 0.17934 | 0.0 | 0.92 Other | | 0.02184 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7617.00 ave 7617 max 7617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276427.0 ave 276427 max 276427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276427 Ave neighs/atom = 69.106750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.612151015386, Press = 1.109676483095 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13189.457 -13189.457 -13350.559 -13350.559 311.66316 311.66316 67059.959 67059.959 -889.62587 -889.62587 36000 -13190.444 -13190.444 -13352.007 -13352.007 312.55474 312.55474 66866.202 66866.202 1098.0554 1098.0554 Loop time of 18.1634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.056 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051718 | 0.051718 | 0.051718 | 0.0 | 0.28 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17569 | 0.17569 | 0.17569 | 0.0 | 0.97 Other | | 0.02167 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582.00 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276227.0 ave 276227 max 276227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276227 Ave neighs/atom = 69.056750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.554674811258, Press = -0.811122881588561 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13190.444 -13190.444 -13352.007 -13352.007 312.55474 312.55474 66866.202 66866.202 1098.0554 1098.0554 37000 -13188.51 -13188.51 -13351.542 -13351.542 315.39699 315.39699 67021.785 67021.785 -483.22019 -483.22019 Loop time of 17.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.774 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.673 | 17.673 | 17.673 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058136 | 0.058136 | 0.058136 | 0.0 | 0.32 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.17691 | 0.17691 | 0.17691 | 0.0 | 0.99 Other | | 0.02171 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643.00 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276571.0 ave 276571 max 276571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276571 Ave neighs/atom = 69.142750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568115253813, Press = 0.520992156688772 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13188.51 -13188.51 -13351.542 -13351.542 315.39699 315.39699 67021.785 67021.785 -483.22019 -483.22019 38000 -13186.182 -13186.182 -13349 -13349 314.98289 314.98289 66970.125 66970.125 262.07955 262.07955 Loop time of 19.183 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.130 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.911 | 18.911 | 18.911 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052581 | 0.052581 | 0.052581 | 0.0 | 0.27 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.19768 | 0.19768 | 0.19768 | 0.0 | 1.03 Other | | 0.0217 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7638.00 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276320.0 ave 276320 max 276320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276320 Ave neighs/atom = 69.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.61715613011, Press = -0.678021533216649 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13186.182 -13186.182 -13349 -13349 314.98289 314.98289 66970.125 66970.125 262.07955 262.07955 39000 -13190.624 -13190.624 -13351.229 -13351.229 310.70089 310.70089 66996.803 66996.803 -253.43544 -253.43544 Loop time of 17.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 4.844 ns/day, 4.954 hours/ns, 56.067 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.59 | 17.59 | 17.59 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049913 | 0.049913 | 0.049913 | 0.0 | 0.28 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.98 Other | | 0.02125 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545.00 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276350.0 ave 276350 max 276350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276350 Ave neighs/atom = 69.087500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.604201071716, Press = 0.453407724243535 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13190.624 -13190.624 -13351.229 -13351.229 310.70089 310.70089 66996.803 66996.803 -253.43544 -253.43544 40000 -13183.755 -13183.755 -13350.884 -13350.884 323.32219 323.32219 66892.679 66892.679 982.05801 982.05801 Loop time of 17.967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.658 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.717 | 17.717 | 17.717 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051545 | 0.051545 | 0.051545 | 0.0 | 0.29 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17629 | 0.17629 | 0.17629 | 0.0 | 0.98 Other | | 0.02163 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680.00 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276367.0 ave 276367 max 276367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276367 Ave neighs/atom = 69.091750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.651506316809, Press = -1.66336920850285 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13183.755 -13183.755 -13350.884 -13350.884 323.32219 323.32219 66892.679 66892.679 982.05801 982.05801 41000 -13190.628 -13190.628 -13354.879 -13354.879 317.75408 317.75408 67027.433 67027.433 -802.97313 -802.97313 Loop time of 17.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 5.043 ns/day, 4.759 hours/ns, 58.368 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 | 16.883 | 16.883 | 16.883 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049477 | 0.049477 | 0.049477 | 0.0 | 0.29 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 1.04 Other | | 0.02098 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564.00 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276474.0 ave 276474 max 276474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276474 Ave neighs/atom = 69.118500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.655332629074, Press = 0.790786552973095 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13190.628 -13190.628 -13354.879 -13354.879 317.75408 317.75408 67027.433 67027.433 -802.97313 -802.97313 42000 -13190.259 -13190.259 -13352.606 -13352.606 314.07092 314.07092 66938.915 66938.915 315.76829 315.76829 Loop time of 16.8578 on 1 procs for 1000 steps with 4000 atoms Performance: 5.125 ns/day, 4.683 hours/ns, 59.320 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 | 16.616 | 16.616 | 16.616 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049699 | 0.049699 | 0.049699 | 0.0 | 0.29 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.17132 | 0.17132 | 0.17132 | 0.0 | 1.02 Other | | 0.02097 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7678.00 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276312.0 ave 276312 max 276312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276312 Ave neighs/atom = 69.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63605637371, Press = -0.595344821864365 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13190.259 -13190.259 -13352.606 -13352.606 314.07092 314.07092 66938.915 66938.915 315.76829 315.76829 43000 -13195.956 -13195.956 -13354.562 -13354.562 306.83255 306.83255 66990.866 66990.866 -495.88205 -495.88205 Loop time of 17.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 5.057 ns/day, 4.746 hours/ns, 58.530 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 | 16.842 | 16.842 | 16.842 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049712 | 0.049712 | 0.049712 | 0.0 | 0.29 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.17211 | 0.17211 | 0.17211 | 0.0 | 1.01 Other | | 0.02109 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7569.00 ave 7569 max 7569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276429.0 ave 276429 max 276429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276429 Ave neighs/atom = 69.107250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606023304182, Press = 0.143445302675428 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13195.956 -13195.956 -13354.562 -13354.562 306.83255 306.83255 66990.866 66990.866 -495.88205 -495.88205 44000 -13188.654 -13188.654 -13348.919 -13348.919 310.04316 310.04316 66911.332 66911.332 846.6746 846.6746 Loop time of 16.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 5.132 ns/day, 4.676 hours/ns, 59.401 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 | 16.593 | 16.593 | 16.593 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049437 | 0.049437 | 0.049437 | 0.0 | 0.29 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.17114 | 0.17114 | 0.17114 | 0.0 | 1.02 Other | | 0.02092 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7608.00 ave 7608 max 7608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276354.0 ave 276354 max 276354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276354 Ave neighs/atom = 69.088500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560577960071, Press = 0.349771803613129 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13188.654 -13188.654 -13348.919 -13348.919 310.04316 310.04316 66911.332 66911.332 846.6746 846.6746 45000 -13195.525 -13195.525 -13354.837 -13354.837 308.20078 308.20078 66974.185 66974.185 -345.33176 -345.33176 Loop time of 16.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 5.132 ns/day, 4.676 hours/ns, 59.401 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 | 16.59 | 16.59 | 16.59 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049635 | 0.049635 | 0.049635 | 0.0 | 0.29 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.17359 | 0.17359 | 0.17359 | 0.0 | 1.03 Other | | 0.02122 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570.00 ave 7570 max 7570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276442.0 ave 276442 max 276442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276442 Ave neighs/atom = 69.110500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509517370096, Press = -0.478598628167906 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13195.525 -13195.525 -13354.837 -13354.837 308.20078 308.20078 66974.185 66974.185 -345.33176 -345.33176 46000 -13188.791 -13188.791 -13350.79 -13350.79 313.39796 313.39796 66870.434 66870.434 1193.4263 1193.4263 Loop time of 16.758 on 1 procs for 1000 steps with 4000 atoms Performance: 5.156 ns/day, 4.655 hours/ns, 59.673 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.519 | 16.519 | 16.519 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048923 | 0.048923 | 0.048923 | 0.0 | 0.29 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16908 | 0.16908 | 0.16908 | 0.0 | 1.01 Other | | 0.02084 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666.00 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276388.0 ave 276388 max 276388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276388 Ave neighs/atom = 69.097000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474037014271, Press = 0.746916898091555 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13188.791 -13188.791 -13350.79 -13350.79 313.39796 313.39796 66870.434 66870.434 1193.4263 1193.4263 47000 -13192.459 -13192.459 -13352.666 -13352.666 309.93205 309.93205 67039.712 67039.712 -818.85359 -818.85359 Loop time of 17.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 5.052 ns/day, 4.751 hours/ns, 58.469 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 | 16.862 | 16.862 | 16.862 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048965 | 0.048965 | 0.048965 | 0.0 | 0.29 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.17154 | 0.17154 | 0.17154 | 0.0 | 1.00 Other | | 0.02092 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7556.00 ave 7556 max 7556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276583.0 ave 276583 max 276583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276583 Ave neighs/atom = 69.145750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453130670152, Press = -0.883325026335148 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13192.459 -13192.459 -13352.666 -13352.666 309.93205 309.93205 67039.712 67039.712 -818.85359 -818.85359 48000 -13185.567 -13185.567 -13349.301 -13349.301 316.7542 316.7542 66917.757 66917.757 793.51881 793.51881 Loop time of 16.6432 on 1 procs for 1000 steps with 4000 atoms Performance: 5.191 ns/day, 4.623 hours/ns, 60.085 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 | 16.402 | 16.402 | 16.402 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049307 | 0.049307 | 0.049307 | 0.0 | 0.30 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 1.02 Other | | 0.02087 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653.00 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276295.0 ave 276295 max 276295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276295 Ave neighs/atom = 69.073750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459718609555, Press = 0.435479393609125 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13185.567 -13185.567 -13349.301 -13349.301 316.7542 316.7542 66917.757 66917.757 793.51881 793.51881 49000 -13189.219 -13189.219 -13352.111 -13352.111 315.12451 315.12451 67031.088 67031.088 -676.45918 -676.45918 Loop time of 17.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.323 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 | 16.9 | 16.9 | 16.9 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050339 | 0.050339 | 0.050339 | 0.0 | 0.29 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17378 | 0.17378 | 0.17378 | 0.0 | 1.01 Other | | 0.0214 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594.00 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276443.0 ave 276443 max 276443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276443 Ave neighs/atom = 69.110750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441774196149, Press = -0.488602826970982 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13189.219 -13189.219 -13352.111 -13352.111 315.12451 315.12451 67031.088 67031.088 -676.45918 -676.45918 50000 -13188.291 -13188.291 -13350.901 -13350.901 314.58068 314.58068 66961.206 66961.206 189.00089 189.00089 Loop time of 17.169 on 1 procs for 1000 steps with 4000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.245 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 | 16.924 | 16.924 | 16.924 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050238 | 0.050238 | 0.050238 | 0.0 | 0.29 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.174 | 0.174 | 0.174 | 0.0 | 1.01 Other | | 0.0212 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632.00 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276312.0 ave 276312 max 276312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276312 Ave neighs/atom = 69.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434014569267, Press = 0.243883624452673 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13188.291 -13188.291 -13350.901 -13350.901 314.58068 314.58068 66961.206 66961.206 189.00089 189.00089 51000 -13193.945 -13193.945 -13355.369 -13355.369 312.28449 312.28449 66967.766 66967.766 -321.51527 -321.51527 Loop time of 17.1072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.050 ns/day, 4.752 hours/ns, 58.455 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 | 16.863 | 16.863 | 16.863 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049293 | 0.049293 | 0.049293 | 0.0 | 0.29 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.17354 | 0.17354 | 0.17354 | 0.0 | 1.01 Other | | 0.02105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7525.00 ave 7525 max 7525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276408.0 ave 276408 max 276408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276408 Ave neighs/atom = 69.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379639914923, Press = -0.529538075034039 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13193.945 -13193.945 -13355.369 -13355.369 312.28449 312.28449 66967.766 66967.766 -321.51527 -321.51527 52000 -13189.888 -13189.888 -13353.339 -13353.339 316.20646 316.20646 66946.868 66946.868 117.33349 117.33349 Loop time of 16.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 5.097 ns/day, 4.708 hours/ns, 58.999 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 | 16.706 | 16.706 | 16.706 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049794 | 0.049794 | 0.049794 | 0.0 | 0.29 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.02 Other | | 0.02097 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671.00 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276385.0 ave 276385 max 276385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276385 Ave neighs/atom = 69.096250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368199217699, Press = 0.270392408092923 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13189.888 -13189.888 -13353.339 -13353.339 316.20646 316.20646 66946.868 66946.868 117.33349 117.33349 53000 -13185.393 -13185.393 -13350.759 -13350.759 319.9107 319.9107 67066.89 67066.89 -894.38649 -894.38649 Loop time of 16.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 5.141 ns/day, 4.669 hours/ns, 59.497 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 | 16.564 | 16.564 | 16.564 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049209 | 0.049209 | 0.049209 | 0.0 | 0.29 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.17358 | 0.17358 | 0.17358 | 0.0 | 1.03 Other | | 0.02088 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7612.00 ave 7612 max 7612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276520.0 ave 276520 max 276520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276520 Ave neighs/atom = 69.130000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.355933891091, Press = -0.281776366426042 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13185.393 -13185.393 -13350.759 -13350.759 319.9107 319.9107 67066.89 67066.89 -894.38649 -894.38649 54000 -13193.891 -13193.891 -13354.164 -13354.164 310.06038 310.06038 66841.823 66841.823 1164.5355 1164.5355 Loop time of 16.8413 on 1 procs for 1000 steps with 4000 atoms Performance: 5.130 ns/day, 4.678 hours/ns, 59.378 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 | 16.602 | 16.602 | 16.602 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048395 | 0.048395 | 0.048395 | 0.0 | 0.29 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.17006 | 0.17006 | 0.17006 | 0.0 | 1.01 Other | | 0.02048 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521.00 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276244.0 ave 276244 max 276244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276244 Ave neighs/atom = 69.061000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349507294527, Press = 0.490894496347488 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13193.891 -13193.891 -13354.164 -13354.164 310.06038 310.06038 66841.823 66841.823 1164.5355 1164.5355 55000 -13189.295 -13189.295 -13350.926 -13350.926 312.68631 312.68631 67064.559 67064.559 -915.91702 -915.91702 Loop time of 16.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 5.140 ns/day, 4.669 hours/ns, 59.493 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 | 16.569 | 16.569 | 16.569 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048979 | 0.048979 | 0.048979 | 0.0 | 0.29 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.17011 | 0.17011 | 0.17011 | 0.0 | 1.01 Other | | 0.02068 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633.00 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276609.0 ave 276609 max 276609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276609 Ave neighs/atom = 69.152250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.367076587073, Press = -0.458353597122157 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13189.295 -13189.295 -13350.926 -13350.926 312.68631 312.68631 67064.559 67064.559 -915.91702 -915.91702 56000 -13195.167 -13195.167 -13354.731 -13354.731 308.68816 308.68816 66847.545 66847.545 972.92505 972.92505 Loop time of 16.6737 on 1 procs for 1000 steps with 4000 atoms Performance: 5.182 ns/day, 4.632 hours/ns, 59.975 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 | 16.434 | 16.434 | 16.434 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048538 | 0.048538 | 0.048538 | 0.0 | 0.29 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.17081 | 0.17081 | 0.17081 | 0.0 | 1.02 Other | | 0.02078 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276245.0 ave 276245 max 276245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276245 Ave neighs/atom = 69.061250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334201962603, Press = 0.458536773813469 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13195.167 -13195.167 -13354.731 -13354.731 308.68816 308.68816 66847.545 66847.545 972.92505 972.92505 57000 -13186.6 -13186.6 -13349.761 -13349.761 315.64616 315.64616 67097.484 67097.484 -1191.3334 -1191.3334 Loop time of 16.8996 on 1 procs for 1000 steps with 4000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.173 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 | 16.658 | 16.658 | 16.658 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049235 | 0.049235 | 0.049235 | 0.0 | 0.29 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.17126 | 0.17126 | 0.17126 | 0.0 | 1.01 Other | | 0.02064 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629.00 ave 7629 max 7629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276585.0 ave 276585 max 276585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276585 Ave neighs/atom = 69.146250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307929375725, Press = -0.67124285446087 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13186.6 -13186.6 -13349.761 -13349.761 315.64616 315.64616 67097.484 67097.484 -1191.3334 -1191.3334 58000 -13189.961 -13189.961 -13353.89 -13353.89 317.13193 317.13193 66918.863 66918.863 419.71226 419.71226 Loop time of 17.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 5.051 ns/day, 4.751 hours/ns, 58.464 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 | 16.855 | 16.855 | 16.855 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049081 | 0.049081 | 0.049081 | 0.0 | 0.29 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17776 | 0.17776 | 0.17776 | 0.0 | 1.04 Other | | 0.02307 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562.00 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276167.0 ave 276167 max 276167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276167 Ave neighs/atom = 69.041750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314607774671, Press = 0.582497726547831 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13189.961 -13189.961 -13353.89 -13353.89 317.13193 317.13193 66918.863 66918.863 419.71226 419.71226 59000 -13190.394 -13190.394 -13352.887 -13352.887 314.35369 314.35369 66995.292 66995.292 -346.18749 -346.18749 Loop time of 16.913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.108 ns/day, 4.698 hours/ns, 59.126 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 | 16.671 | 16.671 | 16.671 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049004 | 0.049004 | 0.049004 | 0.0 | 0.29 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17117 | 0.17117 | 0.17117 | 0.0 | 1.01 Other | | 0.02134 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562.00 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276430.0 ave 276430 max 276430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276430 Ave neighs/atom = 69.107500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.306707589475, Press = -0.400384535514406 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13190.394 -13190.394 -13352.887 -13352.887 314.35369 314.35369 66995.292 66995.292 -346.18749 -346.18749 60000 -13192.056 -13192.056 -13353.266 -13353.266 311.87247 311.87247 66966.685 66966.685 -122.013 -122.013 Loop time of 17.0283 on 1 procs for 1000 steps with 4000 atoms Performance: 5.074 ns/day, 4.730 hours/ns, 58.726 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 | 16.784 | 16.784 | 16.784 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04966 | 0.04966 | 0.04966 | 0.0 | 0.29 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.17294 | 0.17294 | 0.17294 | 0.0 | 1.02 Other | | 0.02116 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606.00 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276401.0 ave 276401 max 276401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276401 Ave neighs/atom = 69.100250 Neighbor list builds = 0 Dangerous builds = 09299915154, Press = -0.125638027627861 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13255.753 -13255.753 -13389.641 -13389.641 259.01566 259.01566 66686.808 66686.808 -771.53988 -771.53988 61000 -13254.416 -13254.416 -13386.169 -13386.169 254.88524 254.88524 66684.105 66684.105 -429.07738 -429.07738 Loop time of 16.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 5.155 ns/day, 4.655 hours/ns, 59.670 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 | 16.517 | 16.517 | 16.517 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 0.30 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.17036 | 0.17036 | 0.17036 | 0.0 | 1.02 Other | | 0.02123 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694.00 ave 7694 max 7694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277020.0 ave 277020 max 277020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277020 Ave neighs/atom = 69.255000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.713814217799, Press = -0.102277869108689 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13254.416 -13254.416 -13386.169 -13386.169 254.88524 254.88524 66684.105 66684.105 -429.07738 -429.07738 62000 -13258.852 -13258.852 -13386.518 -13386.518 246.97904 246.97904 66695.015 66695.015 -671.72885 -671.72885 Loop time of 15.6568 on 1 procs for 1000 steps with 4000 atoms Performance: 5.518 ns/day, 4.349 hours/ns, 63.870 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 | 15.424 | 15.424 | 15.424 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047781 | 0.047781 | 0.047781 | 0.0 | 0.31 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.06 Other | | 0.02025 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780.00 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276958.0 ave 276958 max 276958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276958 Ave neighs/atom = 69.239500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.707145384688, Press = -0.289699660710797 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13258.852 -13258.852 -13386.518 -13386.518 246.97904 246.97904 66695.015 66695.015 -671.72885 -671.72885 63000 -13252.764 -13252.764 -13384.05 -13384.05 253.98145 253.98145 66719.732 66719.732 -687.93926 -687.93926 Loop time of 15.9146 on 1 procs for 1000 steps with 4000 atoms Performance: 5.429 ns/day, 4.421 hours/ns, 62.835 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 | 15.68 | 15.68 | 15.68 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047834 | 0.047834 | 0.047834 | 0.0 | 0.30 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.166 | 0.166 | 0.166 | 0.0 | 1.04 Other | | 0.02046 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711.00 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276903.0 ave 276903 max 276903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276903 Ave neighs/atom = 69.225750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.730782888431, Press = -0.463863248878864 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13252.764 -13252.764 -13384.05 -13384.05 253.98145 253.98145 66719.732 66719.732 -687.93926 -687.93926 64000 -13255.728 -13255.728 -13385.587 -13385.587 251.22222 251.22222 66694.48 66694.48 -565.15639 -565.15639 Loop time of 16.0834 on 1 procs for 1000 steps with 4000 atoms Performance: 5.372 ns/day, 4.468 hours/ns, 62.176 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 | 15.847 | 15.847 | 15.847 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048537 | 0.048537 | 0.048537 | 0.0 | 0.30 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.04 Other | | 0.02078 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7754.00 ave 7754 max 7754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276929.0 ave 276929 max 276929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276929 Ave neighs/atom = 69.232250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.747090001275, Press = -0.401393143129988 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13255.728 -13255.728 -13385.587 -13385.587 251.22222 251.22222 66694.48 66694.48 -565.15639 -565.15639 65000 -13255.917 -13255.917 -13386.236 -13386.236 252.11212 252.11212 66651.413 66651.413 -151.46532 -151.46532 Loop time of 15.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 5.458 ns/day, 4.398 hours/ns, 63.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048008 | 0.048008 | 0.048008 | 0.0 | 0.30 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 1.04 Other | | 0.02052 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766.00 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276964.0 ave 276964 max 276964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276964 Ave neighs/atom = 69.241000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.780946729701, Press = -0.270962232758827 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13255.917 -13255.917 -13386.236 -13386.236 252.11212 252.11212 66651.413 66651.413 -151.46532 -151.46532 66000 -13254.123 -13254.123 -13385.142 -13385.142 253.46546 253.46546 66656.307 66656.307 -122.84006 -122.84006 Loop time of 16.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 5.302 ns/day, 4.526 hours/ns, 61.369 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 | 16.059 | 16.059 | 16.059 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048558 | 0.048558 | 0.048558 | 0.0 | 0.30 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 1.02 Other | | 0.02061 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7786.00 ave 7786 max 7786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276961.0 ave 276961 max 276961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276961 Ave neighs/atom = 69.240250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792641954667, Press = 0.0936358971248791 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13254.123 -13254.123 -13385.142 -13385.142 253.46546 253.46546 66656.307 66656.307 -122.84006 -122.84006 67000 -13253.796 -13253.796 -13384.174 -13384.174 252.22492 252.22492 66654.435 66654.435 6.1999299 6.1999299 Loop time of 15.8807 on 1 procs for 1000 steps with 4000 atoms Performance: 5.441 ns/day, 4.411 hours/ns, 62.969 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 | 15.648 | 15.648 | 15.648 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047762 | 0.047762 | 0.047762 | 0.0 | 0.30 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16453 | 0.16453 | 0.16453 | 0.0 | 1.04 Other | | 0.02021 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743.00 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277019.0 ave 277019 max 277019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277019 Ave neighs/atom = 69.254750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83069060277, Press = -0.0124970538147159 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13253.796 -13253.796 -13384.174 -13384.174 252.22492 252.22492 66654.435 66654.435 6.1999299 6.1999299 68000 -13256.339 -13256.339 -13387.565 -13387.565 253.865 253.865 66614.845 66614.845 155.45886 155.45886 Loop time of 15.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.680 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 | 15.472 | 15.472 | 15.472 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047672 | 0.047672 | 0.047672 | 0.0 | 0.30 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16396 | 0.16396 | 0.16396 | 0.0 | 1.04 Other | | 0.02017 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277010.0 ave 277010 max 277010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277010 Ave neighs/atom = 69.252500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.830001113114, Press = 0.0541971686170079 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13256.339 -13256.339 -13387.565 -13387.565 253.865 253.865 66614.845 66614.845 155.45886 155.45886 69000 -13253.228 -13253.228 -13385.424 -13385.424 255.74213 255.74213 66579.239 66579.239 769.04196 769.04196 Loop time of 16.2406 on 1 procs for 1000 steps with 4000 atoms Performance: 5.320 ns/day, 4.511 hours/ns, 61.574 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 | 16.001 | 16.001 | 16.001 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049377 | 0.049377 | 0.049377 | 0.0 | 0.30 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.04 Other | | 0.02084 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785.00 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277054.0 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 69.263500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849165560535, Press = 0.00559775051571248 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13253.228 -13253.228 -13385.424 -13385.424 255.74213 255.74213 66579.239 66579.239 769.04196 769.04196 70000 -13259.592 -13259.592 -13391.193 -13391.193 254.59094 254.59094 66530.487 66530.487 729.87212 729.87212 Loop time of 16.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 5.374 ns/day, 4.466 hours/ns, 62.197 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049175 | 0.049175 | 0.049175 | 0.0 | 0.31 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 1.04 Other | | 0.02106 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838.00 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277070.0 ave 277070 max 277070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277070 Ave neighs/atom = 69.267500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844746559724, Press = 0.17882518636763 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13259.592 -13259.592 -13391.193 -13391.193 254.59094 254.59094 66530.487 66530.487 729.87212 729.87212 71000 -13253.685 -13253.685 -13386.335 -13386.335 256.61959 256.61959 66556.686 66556.686 898.98536 898.98536 Loop time of 15.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 5.535 ns/day, 4.336 hours/ns, 64.059 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 | 15.378 | 15.378 | 15.378 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047968 | 0.047968 | 0.047968 | 0.0 | 0.31 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16419 | 0.16419 | 0.16419 | 0.0 | 1.05 Other | | 0.02049 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789.00 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277156.0 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 69.289000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835249479482, Press = 0.220883670634294 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13253.685 -13253.685 -13386.335 -13386.335 256.61959 256.61959 66556.686 66556.686 898.98536 898.98536 72000 -13257.915 -13257.915 -13388.476 -13388.476 252.57889 252.57889 66540.402 66540.402 852.32247 852.32247 Loop time of 15.5353 on 1 procs for 1000 steps with 4000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.370 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 | 15.304 | 15.304 | 15.304 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047505 | 0.047505 | 0.047505 | 0.0 | 0.31 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 1.05 Other | | 0.02023 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826.00 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277086.0 ave 277086 max 277086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277086 Ave neighs/atom = 69.271500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846585836625, Press = 0.265088232621013 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13257.915 -13257.915 -13388.476 -13388.476 252.57889 252.57889 66540.402 66540.402 852.32247 852.32247 73000 -13249.435 -13249.435 -13384.057 -13384.057 260.43549 260.43549 66657.367 66657.367 56.816652 56.816652 Loop time of 15.9895 on 1 procs for 1000 steps with 4000 atoms Performance: 5.404 ns/day, 4.442 hours/ns, 62.541 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 | 15.754 | 15.754 | 15.754 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048532 | 0.048532 | 0.048532 | 0.0 | 0.30 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 1.04 Other | | 0.0205 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7801.00 ave 7801 max 7801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277165.0 ave 277165 max 277165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277165 Ave neighs/atom = 69.291250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865228052783, Press = 0.128321268676188 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13249.435 -13249.435 -13384.057 -13384.057 260.43549 260.43549 66657.367 66657.367 56.816652 56.816652 74000 -13256.004 -13256.004 -13385.737 -13385.737 250.97626 250.97626 66636.682 66636.682 41.308814 41.308814 Loop time of 16.026 on 1 procs for 1000 steps with 4000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.399 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 | 15.788 | 15.788 | 15.788 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049701 | 0.049701 | 0.049701 | 0.0 | 0.31 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 1.05 Other | | 0.02054 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780.00 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276978.0 ave 276978 max 276978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276978 Ave neighs/atom = 69.244500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884829837798, Press = 0.119564401332258 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13256.004 -13256.004 -13385.737 -13385.737 250.97626 250.97626 66636.682 66636.682 41.308814 41.308814 75000 -13254.375 -13254.375 -13386.149 -13386.149 254.9249 254.9249 66627.452 66627.452 176.82648 176.82648 Loop time of 15.8866 on 1 procs for 1000 steps with 4000 atoms Performance: 5.439 ns/day, 4.413 hours/ns, 62.946 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 | 15.649 | 15.649 | 15.649 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047873 | 0.047873 | 0.047873 | 0.0 | 0.30 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.16929 | 0.16929 | 0.16929 | 0.0 | 1.07 Other | | 0.0204 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7720.00 ave 7720 max 7720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277033.0 ave 277033 max 277033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277033 Ave neighs/atom = 69.258250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891932522415, Press = 0.214254847172755 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13254.375 -13254.375 -13386.149 -13386.149 254.9249 254.9249 66627.452 66627.452 176.82648 176.82648 76000 -13258.186 -13258.186 -13387.986 -13387.986 251.10735 251.10735 66611.393 66611.393 110.23227 110.23227 Loop time of 15.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.029 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 | 15.633 | 15.633 | 15.633 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 0.30 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 1.04 Other | | 0.02023 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7804.00 ave 7804 max 7804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277006.0 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 69.251500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893615384471, Press = 0.768102499455814 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13258.186 -13258.186 -13387.986 -13387.986 251.10735 251.10735 66611.393 66611.393 110.23227 110.23227 77000 -13254.804 -13254.804 -13384.905 -13384.905 251.69082 251.69082 66656.292 66656.292 -118.1219 -118.1219 Loop time of 16.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.907 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 | 15.918 | 15.918 | 15.918 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047938 | 0.047938 | 0.047938 | 0.0 | 0.30 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 1.03 Other | | 0.02067 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7698.00 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277072.0 ave 277072 max 277072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277072 Ave neighs/atom = 69.268000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909278529543, Press = 0.706933292927106 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13254.804 -13254.804 -13384.905 -13384.905 251.69082 251.69082 66656.292 66656.292 -118.1219 -118.1219 78000 -13255.575 -13255.575 -13386.896 -13386.896 254.04915 254.04915 66674.554 66674.554 -468.47753 -468.47753 Loop time of 16.2592 on 1 procs for 1000 steps with 4000 atoms Performance: 5.314 ns/day, 4.516 hours/ns, 61.504 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 | 16.022 | 16.022 | 16.022 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048837 | 0.048837 | 0.048837 | 0.0 | 0.30 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 1.03 Other | | 0.02088 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774.00 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276950.0 ave 276950 max 276950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276950 Ave neighs/atom = 69.237500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917482786688, Press = 0.349176344695984 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13255.575 -13255.575 -13386.896 -13386.896 254.04915 254.04915 66674.554 66674.554 -468.47753 -468.47753 79000 -13252.973 -13252.973 -13383.413 -13383.413 252.3438 252.3438 66702.249 66702.249 -408.7367 -408.7367 Loop time of 16.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 5.253 ns/day, 4.569 hours/ns, 60.797 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 | 16.212 | 16.212 | 16.212 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048236 | 0.048236 | 0.048236 | 0.0 | 0.29 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 1.02 Other | | 0.02078 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709.00 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277016.0 ave 277016 max 277016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277016 Ave neighs/atom = 69.254000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924221945423, Press = 0.203422810517745 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13252.973 -13252.973 -13383.413 -13383.413 252.3438 252.3438 66702.249 66702.249 -408.7367 -408.7367 80000 -13252.727 -13252.727 -13383.72 -13383.72 253.41544 253.41544 66711.114 66711.114 -552.88032 -552.88032 Loop time of 16.0992 on 1 procs for 1000 steps with 4000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.115 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 | 15.861 | 15.861 | 15.861 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048543 | 0.048543 | 0.048543 | 0.0 | 0.30 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16924 | 0.16924 | 0.16924 | 0.0 | 1.05 Other | | 0.02084 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730.00 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276928.0 ave 276928 max 276928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276928 Ave neighs/atom = 69.232000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960130383594, Press = 0.229780213398912 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13252.727 -13252.727 -13383.72 -13383.72 253.41544 253.41544 66711.114 66711.114 -552.88032 -552.88032 81000 -13256.796 -13256.796 -13385.141 -13385.141 248.29254 248.29254 66694.612 66694.612 -522.28048 -522.28048 Loop time of 15.9182 on 1 procs for 1000 steps with 4000 atoms Performance: 5.428 ns/day, 4.422 hours/ns, 62.821 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 | 15.683 | 15.683 | 15.683 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047429 | 0.047429 | 0.047429 | 0.0 | 0.30 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16758 | 0.16758 | 0.16758 | 0.0 | 1.05 Other | | 0.02048 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7701.00 ave 7701 max 7701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276933.0 ave 276933 max 276933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276933 Ave neighs/atom = 69.233250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9725255185, Press = 0.279385282052147 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13256.796 -13256.796 -13385.141 -13385.141 248.29254 248.29254 66694.612 66694.612 -522.28048 -522.28048 82000 -13258.243 -13258.243 -13388.023 -13388.023 251.06812 251.06812 66659.578 66659.578 -428.66337 -428.66337 Loop time of 15.8184 on 1 procs for 1000 steps with 4000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.218 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 | 15.585 | 15.585 | 15.585 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047915 | 0.047915 | 0.047915 | 0.0 | 0.30 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 1.04 Other | | 0.02039 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276968.0 ave 276968 max 276968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276968 Ave neighs/atom = 69.242000 Neighbor list builds = 0 Dangerous builds = 0 66637.6815354473 LAMMPS calculation completed