LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.419339 40.419339 40.419339) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 66034.0013456933 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13318.83 -13318.83 -13480.701 -13480.701 313.15 313.15 66034.001 66034.001 2618.3099 2618.3099 1000 -13128.104 -13128.104 -13296.721 -13296.721 326.20236 326.20236 67780.536 67780.536 232.89891 232.89891 Loop time of 53.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.863 hours/ns, 18.689 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.224 | 53.224 | 53.224 | 0.0 | 99.47 Neigh | 0.0088261 | 0.0088261 | 0.0088261 | 0.0 | 0.02 Comm | 0.029145 | 0.029145 | 0.029145 | 0.0 | 0.05 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 0.43 Other | | 0.01854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214018.0 ave 214018 max 214018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214018 Ave neighs/atom = 53.504500 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13128.104 -13128.104 -13296.721 -13296.721 326.20236 326.20236 67780.536 67780.536 232.89891 232.89891 2000 -13151.672 -13151.672 -13309.726 -13309.726 305.76561 305.76561 67763.672 67763.672 -713.98092 -713.98092 Loop time of 52.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.461 hours/ns, 19.208 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.769 | 51.769 | 51.769 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069709 | 0.069709 | 0.069709 | 0.0 | 0.13 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.20373 | 0.20373 | 0.20373 | 0.0 | 0.39 Other | | 0.01858 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037.00 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213994.0 ave 213994 max 213994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213994 Ave neighs/atom = 53.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13151.672 -13151.672 -13309.726 -13309.726 305.76561 305.76561 67763.672 67763.672 -713.98092 -713.98092 3000 -13135.46 -13135.46 -13299.386 -13299.386 317.12582 317.12582 67789.878 67789.878 -222.76587 -222.76587 Loop time of 53.6014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.889 hours/ns, 18.656 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.311 | 53.311 | 53.311 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029451 | 0.029451 | 0.029451 | 0.0 | 0.05 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.2423 | 0.2423 | 0.2423 | 0.0 | 0.45 Other | | 0.01847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057.00 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214424.0 ave 214424 max 214424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214424 Ave neighs/atom = 53.606000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13135.46 -13135.46 -13299.386 -13299.386 317.12582 317.12582 67789.878 67789.878 -222.76587 -222.76587 4000 -13148.457 -13148.457 -13306.537 -13306.537 305.81689 305.81689 67659.626 67659.626 679.06627 679.06627 Loop time of 52.3481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.541 hours/ns, 19.103 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.078 | 52.078 | 52.078 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 0.06 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.20284 | 0.20284 | 0.20284 | 0.0 | 0.39 Other | | 0.03862 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020.00 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214116.0 ave 214116 max 214116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214116 Ave neighs/atom = 53.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13148.457 -13148.457 -13306.537 -13306.537 305.81689 327.59007 67794.633 67794.633 213.16223 213.16223 5000 -13116.122 -13116.122 -13287.189 -13287.189 330.94066 330.94066 67861.966 67861.966 -76.988343 -76.988343 Loop time of 56.0841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.579 hours/ns, 17.830 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.798 | 55.798 | 55.798 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029774 | 0.029774 | 0.029774 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.23723 | 0.23723 | 0.23723 | 0.0 | 0.42 Other | | 0.01914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214044.0 ave 214044 max 214044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214044 Ave neighs/atom = 53.511000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.979033986811, Press = 131.293896077481 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13116.122 -13116.122 -13287.189 -13287.189 330.94066 330.94066 67861.966 67861.966 -76.988343 -76.988343 6000 -13123.887 -13123.887 -13294.25 -13294.25 329.57853 329.57853 67790.112 67790.112 246.73535 246.73535 Loop time of 53.2407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.789 hours/ns, 18.783 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.996 | 52.996 | 52.996 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 0.07 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.36 Other | | 0.01857 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019.00 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213856.0 ave 213856 max 213856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213856 Ave neighs/atom = 53.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060152863582, Press = 11.4504328959411 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13123.887 -13123.887 -13294.25 -13294.25 329.57853 329.57853 67790.112 67790.112 246.73535 246.73535 7000 -13118.729 -13118.729 -13290.568 -13290.568 332.4337 332.4337 67864.209 67864.209 -215.24499 -215.24499 Loop time of 52.7111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.642 hours/ns, 18.971 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 | 51.825 | 51.825 | 51.825 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029438 | 0.029438 | 0.029438 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18766 | 0.18766 | 0.18766 | 0.0 | 0.36 Other | | 0.01851 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4025.00 ave 4025 max 4025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214252.0 ave 214252 max 214252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214252 Ave neighs/atom = 53.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340733105069, Press = -5.9878451615613 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13140.914 -13140.914 -13300.75 -13300.75 309.21321 309.21321 67846.318 67846.318 -1049.789 -1049.789 8000 -13142.553 -13142.553 -13305.187 -13305.187 314.62536 314.62536 67785.413 67785.413 -452.27461 -452.27461 Loop time of 53.7957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.943 hours/ns, 18.589 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.498 | 53.498 | 53.498 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049623 | 0.049623 | 0.049623 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22941 | 0.22941 | 0.22941 | 0.0 | 0.43 Other | | 0.01839 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037.00 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214088.0 ave 214088 max 214088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214088 Ave neighs/atom = 53.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.155008441677, Press = 9.64146323515449 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13142.553 -13142.553 -13305.187 -13305.187 314.62536 314.62536 67785.413 67785.413 -452.27461 -452.27461 9000 -13144.37 -13144.37 -13306.386 -13306.386 313.43141 313.43141 67669.809 67669.809 800.23005 800.23005 Loop time of 52.3956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.554 hours/ns, 19.086 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 | 52.136 | 52.136 | 52.136 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049393 | 0.049393 | 0.049393 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1917 | 0.1917 | 0.1917 | 0.0 | 0.37 Other | | 0.01867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4003.00 ave 4003 max 4003 Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214120.0 ave 214120 max 214120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214120 Ave neighs/atom = 53.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270848633247, Press = 4.55002571847695 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13124.97 -13124.97 -13295.264 -13295.264 329.44489 329.44489 67962.907 67962.907 -1448.9286 -1448.9286 10000 -13119.91 -13119.91 -13291.141 -13291.141 331.2585 331.2585 67722.474 67722.474 1299.5431 1299.5431 Loop time of 51.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.191 hours/ns, 19.574 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.81 | 50.81 | 50.81 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029417 | 0.029417 | 0.029417 | 0.0 | 0.06 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.23052 | 0.23052 | 0.23052 | 0.0 | 0.45 Other | | 0.01857 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4045.00 ave 4045 max 4045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213900.0 ave 213900 max 213900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213900 Ave neighs/atom = 53.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.177433571541, Press = 2.65642636251813 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13119.91 -13119.91 -13291.141 -13291.141 331.2585 331.2585 67722.474 67722.474 1299.5431 1299.5431 11000 -13118.255 -13118.255 -13292.084 -13292.084 336.28378 336.28378 67872.726 67872.726 -438.67932 -438.67932 Loop time of 55.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.285 hours/ns, 18.174 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.793 | 54.793 | 54.793 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029225 | 0.029225 | 0.029225 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.33 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4083.00 ave 4083 max 4083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214010.0 ave 214010 max 214010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214010 Ave neighs/atom = 53.502500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.601512300262, Press = -4.9061652184534 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.1 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13139.975 -13139.975 -13302.882 -13302.882 315.15479 315.15479 67833.398 67833.398 -826.90186 -826.90186 12000 -13145.506 -13145.506 -13305.011 -13305.011 308.5738 308.5738 67787.146 67787.146 -582.8179 -582.8179 Loop time of 55.0392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.289 hours/ns, 18.169 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.702 | 54.702 | 54.702 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049199 | 0.049199 | 0.049199 | 0.0 | 0.09 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.24897 | 0.24897 | 0.24897 | 0.0 | 0.45 Other | | 0.03922 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020.00 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214116.0 ave 214116 max 214116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214116 Ave neighs/atom = 53.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.798481371214, Press = 3.51966364436463 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13145.506 -13145.506 -13305.011 -13305.011 308.5738 308.5738 67787.146 67787.146 -582.8179 -582.8179 13000 -13138.639 -13138.639 -13300.792 -13300.792 313.69736 313.69736 67689.076 67689.076 1028.3502 1028.3502 Loop time of 51.889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.414 hours/ns, 19.272 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.627 | 51.627 | 51.627 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04933 | 0.04933 | 0.04933 | 0.0 | 0.10 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.37 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041.00 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214232.0 ave 214232 max 214232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214232 Ave neighs/atom = 53.558000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.937040246875, Press = 0.23463493227697 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13138.639 -13138.639 -13300.792 -13300.792 313.69736 313.69736 67689.076 67689.076 1028.3502 1028.3502 14000 -13144.189 -13144.189 -13306.693 -13306.693 314.37565 314.37565 67761.124 67761.124 -323.31113 -323.31113 Loop time of 55.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.369 hours/ns, 18.074 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.031 | 55.031 | 55.031 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24904 | 0.24904 | 0.24904 | 0.0 | 0.45 Other | | 0.02015 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028.00 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214174.0 ave 214174 max 214174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214174 Ave neighs/atom = 53.543500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.941844904499, Press = -3.28294234714736 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13144.189 -13144.189 -13306.693 -13306.693 314.37565 314.37565 67761.124 67761.124 -323.31113 -323.31113 15000 -13142.29 -13142.29 -13306.116 -13306.116 316.93225 316.93225 67804.47 67804.47 -654.71369 -654.71369 Loop time of 54.7532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.209 hours/ns, 18.264 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.488 | 54.488 | 54.488 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029601 | 0.029601 | 0.029601 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.19689 | 0.19689 | 0.19689 | 0.0 | 0.36 Other | | 0.03866 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050.00 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214304.0 ave 214304 max 214304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214304 Ave neighs/atom = 53.576000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.948338852657, Press = -0.0928187581255816 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13142.29 -13142.29 -13306.116 -13306.116 316.93225 316.93225 67804.47 67804.47 -654.71369 -654.71369 16000 -13148.148 -13148.148 -13308.293 -13308.293 309.8101 309.8101 67694.486 67694.486 39.71352 39.71352 Loop time of 52.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.639 hours/ns, 18.975 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.373 | 52.373 | 52.373 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049652 | 0.049652 | 0.049652 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25794 | 0.25794 | 0.25794 | 0.0 | 0.49 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074.00 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214100.0 ave 214100 max 214100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214100 Ave neighs/atom = 53.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.683414851017, Press = -0.42186699536172 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13148.148 -13148.148 -13308.293 -13308.293 309.8101 309.8101 67694.486 67694.486 39.71352 39.71352 17000 -13140.547 -13140.547 -13304.429 -13304.429 317.0414 317.0414 67755.832 67755.832 -204.97851 -204.97851 Loop time of 52.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.558 hours/ns, 19.081 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.191 | 52.191 | 52.191 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029493 | 0.029493 | 0.029493 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.32 Other | | 0.01859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036.00 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214416.0 ave 214416 max 214416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214416 Ave neighs/atom = 53.604000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.565339639666, Press = -1.90635438537271 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13140.547 -13140.547 -13304.429 -13304.429 317.0414 317.0414 67755.832 67755.832 -204.97851 -204.97851 18000 -13143.006 -13143.006 -13303.56 -13303.56 310.60244 310.60244 67729.995 67729.995 203.34805 203.34805 Loop time of 55.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.395 hours/ns, 18.043 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.187 | 55.187 | 55.187 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029302 | 0.029302 | 0.029302 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18838 | 0.18838 | 0.18838 | 0.0 | 0.34 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047.00 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214330.0 ave 214330 max 214330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214330 Ave neighs/atom = 53.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501077299713, Press = -0.41087878124784 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13143.006 -13143.006 -13303.56 -13303.56 310.60244 310.60244 67729.995 67729.995 203.34805 203.34805 19000 -13143.765 -13143.765 -13303.692 -13303.692 309.3887 309.3887 67634.396 67634.396 1485.3768 1485.3768 Loop time of 52.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.601 hours/ns, 19.025 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.346 | 52.346 | 52.346 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029188 | 0.029188 | 0.029188 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16797 | 0.16797 | 0.16797 | 0.0 | 0.32 Other | | 0.01837 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035.00 ave 4035 max 4035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214296.0 ave 214296 max 214296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214296 Ave neighs/atom = 53.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468124693602, Press = -0.76132861539981 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13143.765 -13143.765 -13303.692 -13303.692 309.3887 309.3887 67634.396 67634.396 1485.3768 1485.3768 20000 -13141.597 -13141.597 -13305.827 -13305.827 317.713 317.713 67693.896 67693.896 335.74491 335.74491 Loop time of 52.8606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.684 hours/ns, 18.918 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.643 | 52.643 | 52.643 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02931 | 0.02931 | 0.02931 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17003 | 0.17003 | 0.17003 | 0.0 | 0.32 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035.00 ave 4035 max 4035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214390.0 ave 214390 max 214390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214390 Ave neighs/atom = 53.597500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331904809226, Press = -3.53926421497957 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13141.597 -13141.597 -13305.827 -13305.827 317.713 317.713 67693.896 67693.896 335.74491 335.74491 21000 -13146.136 -13146.136 -13307.227 -13307.227 311.63978 311.63978 67830.046 67830.046 -1202.8048 -1202.8048 Loop time of 52.3744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.548 hours/ns, 19.093 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 | 52.145 | 52.145 | 52.145 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029128 | 0.029128 | 0.029128 | 0.0 | 0.06 Output | 6.13e-05 | 6.13e-05 | 6.13e-05 | 0.0 | 0.00 Modify | 0.17921 | 0.17921 | 0.17921 | 0.0 | 0.34 Other | | 0.02106 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3991.00 ave 3991 max 3991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214350.0 ave 214350 max 214350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214350 Ave neighs/atom = 53.587500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287608776824, Press = -2.72556198107924 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13146.136 -13146.136 -13307.227 -13307.227 311.63978 311.63978 67830.046 67830.046 -1202.8048 -1202.8048 22000 -13146.369 -13146.369 -13306.424 -13306.424 309.63807 309.63807 67765.468 67765.468 -302.56199 -302.56199 Loop time of 53.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.824 hours/ns, 18.739 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.099 | 53.099 | 53.099 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 0.06 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.19878 | 0.19878 | 0.19878 | 0.0 | 0.37 Other | | 0.03855 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026.00 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214152.0 ave 214152 max 214152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214152 Ave neighs/atom = 53.538000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113970466857, Press = 0.263787840676413 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13146.369 -13146.369 -13306.424 -13306.424 309.63807 309.63807 67765.468 67765.468 -302.56199 -302.56199 23000 -13141.331 -13141.331 -13304.983 -13304.983 316.59655 316.59655 67692.194 67692.194 462.2654 462.2654 Loop time of 52.4851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.579 hours/ns, 19.053 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.232 | 52.232 | 52.232 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031838 | 0.031838 | 0.031838 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1875 | 0.1875 | 0.1875 | 0.0 | 0.36 Other | | 0.03362 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4053.00 ave 4053 max 4053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214342.0 ave 214342 max 214342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214342 Ave neighs/atom = 53.585500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.032484725716, Press = 0.51045159684263 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13141.331 -13141.331 -13304.983 -13304.983 316.59655 316.59655 67692.194 67692.194 462.2654 462.2654 24000 -13147.617 -13147.617 -13305.356 -13305.356 305.15617 305.15617 67700.912 67700.912 403.61328 403.61328 Loop time of 53.8155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.949 hours/ns, 18.582 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.55 | 53.55 | 53.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049706 | 0.049706 | 0.049706 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.19657 | 0.19657 | 0.19657 | 0.0 | 0.37 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4066.00 ave 4066 max 4066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214278.0 ave 214278 max 214278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214278 Ave neighs/atom = 53.569500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972978471429, Press = -0.463216439717792 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13147.617 -13147.617 -13305.356 -13305.356 305.15617 305.15617 67700.912 67700.912 403.61328 403.61328 25000 -13144.889 -13144.889 -13305.792 -13305.792 311.27767 311.27767 67667.308 67667.308 670.92869 670.92869 Loop time of 52.7117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.642 hours/ns, 18.971 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 | 52.488 | 52.488 | 52.488 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029108 | 0.029108 | 0.029108 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17579 | 0.17579 | 0.17579 | 0.0 | 0.33 Other | | 0.01857 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4031.00 ave 4031 max 4031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214242.0 ave 214242 max 214242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214242 Ave neighs/atom = 53.560500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979648132448, Press = -1.3973156241741 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13144.889 -13144.889 -13305.792 -13305.792 311.27767 311.27767 67667.308 67667.308 670.92869 670.92869 26000 -13136.326 -13136.326 -13297.206 -13297.206 311.23344 311.23344 67903.37 67903.37 -1506.5576 -1506.5576 Loop time of 51.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.410 hours/ns, 19.277 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.584 | 51.584 | 51.584 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058031 | 0.058031 | 0.058031 | 0.0 | 0.11 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.21428 | 0.21428 | 0.21428 | 0.0 | 0.41 Other | | 0.01868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4090.00 ave 4090 max 4090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214390.0 ave 214390 max 214390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214390 Ave neighs/atom = 53.597500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009412957872, Press = -2.23824153832828 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13136.326 -13136.326 -13297.206 -13297.206 311.23344 311.23344 67903.37 67903.37 -1506.5576 -1506.5576 27000 -13143.814 -13143.814 -13302.327 -13302.327 306.65295 306.65295 67835.039 67835.039 -970.28552 -970.28552 Loop time of 50.0036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.890 hours/ns, 19.999 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.729 | 49.729 | 49.729 | 0.0 | 99.45 Neigh | 0.016698 | 0.016698 | 0.016698 | 0.0 | 0.03 Comm | 0.030541 | 0.030541 | 0.030541 | 0.0 | 0.06 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.2085 | 0.2085 | 0.2085 | 0.0 | 0.42 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214170.0 ave 214170 max 214170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214170 Ave neighs/atom = 53.542500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.126881597782, Press = 0.945622638233294 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13143.814 -13143.814 -13302.327 -13302.327 306.65295 306.65295 67835.039 67835.039 -970.28552 -970.28552 28000 -13142.537 -13142.537 -13304.81 -13304.81 313.92927 313.92927 67697.863 67697.863 819.93937 819.93937 Loop time of 49.2784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.688 hours/ns, 20.293 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.06 | 49.06 | 49.06 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029535 | 0.029535 | 0.029535 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.35 Other | | 0.01873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4066.00 ave 4066 max 4066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214182.0 ave 214182 max 214182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214182 Ave neighs/atom = 53.545500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122439919275, Press = 0.363108137752453 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13142.537 -13142.537 -13304.81 -13304.81 313.92927 313.92927 67697.863 67697.863 819.93937 819.93937 29000 -13145.498 -13145.498 -13306.007 -13306.007 310.51605 310.51605 67709.124 67709.124 274.80552 274.80552 Loop time of 47.565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.213 hours/ns, 21.024 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.351 | 47.351 | 47.351 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.35 Other | | 0.01867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996.00 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214322.0 ave 214322 max 214322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214322 Ave neighs/atom = 53.580500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.126175141411, Press = -1.86123483763631 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13145.498 -13145.498 -13306.007 -13306.007 310.51605 310.51605 67709.124 67709.124 274.80552 274.80552 30000 -13147.87 -13147.87 -13309.708 -13309.708 313.08645 313.08645 67782.768 67782.768 -1040.7076 -1040.7076 Loop time of 47.4522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.181 hours/ns, 21.074 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.196 | 47.196 | 47.196 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049355 | 0.049355 | 0.049355 | 0.0 | 0.10 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18845 | 0.18845 | 0.18845 | 0.0 | 0.40 Other | | 0.01855 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214360.0 ave 214360 max 214360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214360 Ave neighs/atom = 53.590000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109349117847, Press = -1.42485736094272 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13147.87 -13147.87 -13309.708 -13309.708 313.08645 313.08645 67782.768 67782.768 -1040.7076 -1040.7076 31000 -13141.736 -13141.736 -13302.815 -13302.815 311.61799 311.61799 67806.698 67806.698 -332.12714 -332.12714 Loop time of 48.6422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.512 hours/ns, 20.558 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 | 48.408 | 48.408 | 48.408 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.38 Other | | 0.01833 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060.00 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214336.0 ave 214336 max 214336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214336 Ave neighs/atom = 53.584000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044796541444, Press = -0.620032006291269 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13141.736 -13141.736 -13302.815 -13302.815 311.61799 311.61799 67806.698 67806.698 -332.12714 -332.12714 32000 -13146.889 -13146.889 -13308.714 -13308.714 313.06149 313.06149 67741.643 67741.643 -402.62813 -402.62813 Loop time of 47.7729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.270 hours/ns, 20.932 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.523 | 47.523 | 47.523 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032822 | 0.032822 | 0.032822 | 0.0 | 0.07 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.19822 | 0.19822 | 0.19822 | 0.0 | 0.41 Other | | 0.01841 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213826.0 ave 213826 max 213826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213826 Ave neighs/atom = 53.456500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.055715452497, Press = -0.757132555358692 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13122.948 -13122.948 -13291.897 -13291.897 326.84341 326.84341 67852.395 67852.395 -241.00885 -241.00885 33000 -13121.542 -13121.542 -13294.658 -13294.658 334.90341 334.90341 67820.904 67820.904 -176.27878 -176.27878 Loop time of 47.3968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.166 hours/ns, 21.098 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.182 | 47.182 | 47.182 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02917 | 0.02917 | 0.02917 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16747 | 0.16747 | 0.16747 | 0.0 | 0.35 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213842.0 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 53.460500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.990186623544, Press = 1.52474472201704 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13121.542 -13121.542 -13294.658 -13294.658 334.90341 334.90341 67820.904 67820.904 -176.27878 -176.27878 34000 -13122.762 -13122.762 -13291.482 -13291.482 326.39951 326.39951 67705.016 67705.016 1335.8517 1335.8517 Loop time of 44.7102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.419 hours/ns, 22.366 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.498 | 44.498 | 44.498 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.37 Other | | 0.01826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4082.00 ave 4082 max 4082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213986.0 ave 213986 max 213986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213986 Ave neighs/atom = 53.496500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.976006340057, Press = -1.34073208913698 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13122.762 -13122.762 -13291.482 -13291.482 326.39951 326.39951 67705.016 67705.016 1335.8517 1335.8517 35000 -13121.385 -13121.385 -13293.681 -13293.681 333.31835 333.31835 67919.334 67919.334 -1342.3344 -1342.3344 Loop time of 43.3522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.042 hours/ns, 23.067 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 | 43.141 | 43.141 | 43.141 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02857 | 0.02857 | 0.02857 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.38 Other | | 0.01813 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047.00 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214100.0 ave 214100 max 214100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214100 Ave neighs/atom = 53.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.985796790937, Press = 0.0241743017374623 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13121.385 -13121.385 -13293.681 -13293.681 333.31835 333.31835 67919.334 67919.334 -1342.3344 -1342.3344 36000 -13121.894 -13121.894 -13292.845 -13292.845 330.71614 330.71614 67779.275 67779.275 359.9491 359.9491 Loop time of 43.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.091 hours/ns, 22.973 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 | 43.318 | 43.318 | 43.318 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028353 | 0.028353 | 0.028353 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.38 Other | | 0.01822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213932.0 ave 213932 max 213932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213932 Ave neighs/atom = 53.483000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.015287406558, Press = 0.459072820622602 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13121.894 -13121.894 -13292.845 -13292.845 330.71614 330.71614 67779.275 67779.275 359.9491 359.9491 37000 -13116.59 -13116.59 -13291.261 -13291.261 337.91296 337.91296 67837.93 67837.93 59.639946 59.639946 Loop time of 43.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.858 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 | 43.536 | 43.536 | 43.536 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 0.07 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.38 Other | | 0.01833 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056.00 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214006.0 ave 214006 max 214006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214006 Ave neighs/atom = 53.501500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.983508480952, Press = -0.438319797708139 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13116.59 -13116.59 -13291.261 -13291.261 337.91296 337.91296 67837.93 67837.93 59.639946 59.639946 38000 -13122.937 -13122.937 -13296.413 -13296.413 335.60139 335.60139 67885.344 67885.344 -875.39089 -875.39089 Loop time of 43.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.015 hours/ns, 23.119 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 | 43.039 | 43.039 | 43.039 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.38 Other | | 0.02253 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050.00 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213920.0 ave 213920 max 213920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213920 Ave neighs/atom = 53.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.907963627608, Press = 0.291203035497671 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13122.937 -13122.937 -13296.413 -13296.413 335.60139 335.60139 67885.344 67885.344 -875.39089 -875.39089 39000 -13122.837 -13122.837 -13296.932 -13296.932 336.79954 336.79954 67709.912 67709.912 1045.9633 1045.9633 Loop time of 41.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.646 hours/ns, 23.851 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 | 41.72 | 41.72 | 41.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.39 Other | | 0.01778 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032.00 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213998.0 ave 213998 max 213998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213998 Ave neighs/atom = 53.499500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.860089183202, Press = 0.900692515202027 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13122.837 -13122.837 -13296.932 -13296.932 336.79954 336.79954 67709.912 67709.912 1045.9633 1045.9633 40000 -13118.652 -13118.652 -13290.294 -13290.294 332.05347 332.05347 67882.426 67882.426 -495.93871 -495.93871 Loop time of 42.3666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.768 hours/ns, 23.604 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 | 42.158 | 42.158 | 42.158 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027884 | 0.027884 | 0.027884 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.38 Other | | 0.01789 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028.00 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214174.0 ave 214174 max 214174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214174 Ave neighs/atom = 53.543500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.819815501861, Press = -1.2599454638385 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13118.652 -13118.652 -13290.294 -13290.294 332.05347 332.05347 67882.426 67882.426 -495.93871 -495.93871 41000 -13120.537 -13120.537 -13293.389 -13293.389 334.39341 334.39341 67849.276 67849.276 -172.7161 -172.7161 Loop time of 42.1516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.709 hours/ns, 23.724 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 | 41.944 | 41.944 | 41.944 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02778 | 0.02778 | 0.02778 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.38 Other | | 0.01793 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040.00 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213800.0 ave 213800 max 213800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213800 Ave neighs/atom = 53.450000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.870321993046, Press = 1.56206924490388 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13120.537 -13120.537 -13293.389 -13293.389 334.39341 334.39341 67849.276 67849.276 -172.7161 -172.7161 42000 -13118.295 -13118.295 -13292.611 -13292.611 337.22671 337.22671 67761.855 67761.855 991.93146 991.93146 Loop time of 41.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.624 hours/ns, 23.898 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 | 41.639 | 41.639 | 41.639 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027689 | 0.027689 | 0.027689 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.39 Other | | 0.01778 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213986.0 ave 213986 max 213986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213986 Ave neighs/atom = 53.496500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.838417062788, Press = -0.395104596587399 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13118.295 -13118.295 -13292.611 -13292.611 337.22671 337.22671 67761.855 67761.855 991.93146 991.93146 43000 -13126.264 -13126.264 -13295.429 -13295.429 327.26299 327.26299 67872.678 67872.678 -930.5785 -930.5785 Loop time of 42.1957 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.721 hours/ns, 23.699 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 | 41.987 | 41.987 | 41.987 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027934 | 0.027934 | 0.027934 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.38 Other | | 0.01794 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214028.0 ave 214028 max 214028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214028 Ave neighs/atom = 53.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.771694272713, Press = 0.321145806616918 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13126.264 -13126.264 -13295.429 -13295.429 327.26299 327.26299 67872.678 67872.678 -930.5785 -930.5785 44000 -13118.723 -13118.723 -13289.816 -13289.816 330.99084 330.99084 67798.214 67798.214 536.37268 536.37268 Loop time of 42.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.698 hours/ns, 23.746 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 | 41.904 | 41.904 | 41.904 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028118 | 0.028118 | 0.028118 | 0.0 | 0.07 Output | 7.02e-05 | 7.02e-05 | 7.02e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.39 Other | | 0.01809 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057.00 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213894.0 ave 213894 max 213894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213894 Ave neighs/atom = 53.473500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.712094081054, Press = 0.829839593912458 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13118.723 -13118.723 -13289.816 -13289.816 330.99084 330.99084 67798.214 67798.214 536.37268 536.37268 45000 -13125.818 -13125.818 -13295.53 -13295.53 328.31909 328.31909 67810.443 67810.443 31.01694 31.01694 Loop time of 41.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.636 hours/ns, 23.872 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 | 41.683 | 41.683 | 41.683 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027683 | 0.027683 | 0.027683 | 0.0 | 0.07 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.39 Other | | 0.01792 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018.00 ave 4018 max 4018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213994.0 ave 213994 max 213994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213994 Ave neighs/atom = 53.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.656834092084, Press = -0.13758451855819 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13125.818 -13125.818 -13295.53 -13295.53 328.31909 328.31909 67810.443 67810.443 31.01694 31.01694 46000 -13119.078 -13119.078 -13292.689 -13292.689 335.86295 335.86295 67891.574 67891.574 -717.74556 -717.74556 Loop time of 41.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.548 hours/ns, 24.055 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 | 41.365 | 41.365 | 41.365 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027747 | 0.027747 | 0.027747 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.39 Other | | 0.01766 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4055.00 ave 4055 max 4055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214080.0 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 53.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581929784899, Press = 1.0965241827537 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13119.078 -13119.078 -13292.689 -13292.689 335.86295 335.86295 67891.574 67891.574 -717.74556 -717.74556 47000 -13123.142 -13123.142 -13293.079 -13293.079 328.75563 328.75563 67628.58 67628.58 2289.2302 2289.2302 Loop time of 42.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.811 hours/ns, 23.518 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 | 42.31 | 42.31 | 42.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028191 | 0.028191 | 0.028191 | 0.0 | 0.07 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.16336 | 0.16336 | 0.16336 | 0.0 | 0.38 Other | | 0.01811 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058.00 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213940.0 ave 213940 max 213940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213940 Ave neighs/atom = 53.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.560214537586, Press = -0.622419419317105 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13123.142 -13123.142 -13293.079 -13293.079 328.75563 328.75563 67628.58 67628.58 2289.2302 2289.2302 48000 -13123.91 -13123.91 -13294.916 -13294.916 330.82335 330.82335 67900.296 67900.296 -1122.2349 -1122.2349 Loop time of 41.5069 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.530 hours/ns, 24.092 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 | 41.301 | 41.301 | 41.301 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027835 | 0.027835 | 0.027835 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.39 Other | | 0.01778 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214138.0 ave 214138 max 214138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214138 Ave neighs/atom = 53.534500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518301969027, Press = -0.286750680763478 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13123.91 -13123.91 -13294.916 -13294.916 330.82335 330.82335 67900.296 67900.296 -1122.2349 -1122.2349 49000 -13113.876 -13113.876 -13286.108 -13286.108 333.19374 333.19374 67843.62 67843.62 117.7072 117.7072 Loop time of 41.7392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.594 hours/ns, 23.958 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 | 41.533 | 41.533 | 41.533 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027701 | 0.027701 | 0.027701 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.39 Other | | 0.01782 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080.00 ave 4080 max 4080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214060.0 ave 214060 max 214060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214060 Ave neighs/atom = 53.515000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538391370265, Press = 0.862519757928093 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13113.876 -13113.876 -13286.108 -13286.108 333.19374 333.19374 67843.62 67843.62 117.7072 117.7072 50000 -13121.292 -13121.292 -13290.684 -13290.684 327.69964 327.69964 67774.959 67774.959 697.96001 697.96001 Loop time of 41.6579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.572 hours/ns, 24.005 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 | 41.451 | 41.451 | 41.451 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027623 | 0.027623 | 0.027623 | 0.0 | 0.07 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.39 Other | | 0.01779 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040.00 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213692.0 ave 213692 max 213692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213692 Ave neighs/atom = 53.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.557984996737, Press = -0.511780241847849 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13121.292 -13121.292 -13290.684 -13290.684 327.69964 327.69964 67774.959 67774.959 697.96001 697.96001 51000 -13121.166 -13121.166 -13290.069 -13290.069 326.75507 326.75507 67896.74 67896.74 -559.38606 -559.38606 Loop time of 41.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.658 hours/ns, 23.827 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 | 41.763 | 41.763 | 41.763 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027587 | 0.027587 | 0.027587 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.38 Other | | 0.01762 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034.00 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213930.0 ave 213930 max 213930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213930 Ave neighs/atom = 53.482500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586366380178, Press = 0.618757555091199 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13121.166 -13121.166 -13290.069 -13290.069 326.75507 326.75507 67896.74 67896.74 -559.38606 -559.38606 52000 -13125.772 -13125.772 -13293.571 -13293.571 324.61911 324.61911 67746.69 67746.69 930.04245 930.04245 Loop time of 42.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.769 hours/ns, 23.602 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 | 42.161 | 42.161 | 42.161 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027822 | 0.027822 | 0.027822 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.38 Other | | 0.01776 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4076.00 ave 4076 max 4076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213826.0 ave 213826 max 213826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213826 Ave neighs/atom = 53.456500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.570866260613, Press = 0.690985853927694 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13125.772 -13125.772 -13293.571 -13293.571 324.61911 324.61911 67746.69 67746.69 930.04245 930.04245 53000 -13119.676 -13119.676 -13293.284 -13293.284 335.85592 335.85592 67817.85 67817.85 51.530127 51.530127 Loop time of 42.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.747 hours/ns, 23.646 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 | 42.082 | 42.082 | 42.082 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.38 Other | | 0.01776 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3998.00 ave 3998 max 3998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214080.0 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 53.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.537407817141, Press = -0.1785906783202 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13119.676 -13119.676 -13293.284 -13293.284 335.85592 335.85592 67817.85 67817.85 51.530127 51.530127 54000 -13126.555 -13126.555 -13296.072 -13296.072 327.94202 327.94202 67838.189 67838.189 -443.63092 -443.63092 Loop time of 42.238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.733 hours/ns, 23.675 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 | 42.03 | 42.03 | 42.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.38 Other | | 0.01783 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041.00 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213974.0 ave 213974 max 213974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213974 Ave neighs/atom = 53.493500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.492639543823, Press = 0.608562301756117 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13126.555 -13126.555 -13296.072 -13296.072 327.94202 327.94202 67838.189 67838.189 -443.63092 -443.63092 55000 -13121.109 -13121.109 -13291.314 -13291.314 329.27271 329.27271 67801.675 67801.675 271.55927 271.55927 Loop time of 42.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.748 hours/ns, 23.644 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 | 42.086 | 42.086 | 42.086 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027916 | 0.027916 | 0.027916 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.38 Other | | 0.01775 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214018.0 ave 214018 max 214018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214018 Ave neighs/atom = 53.504500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495196262043, Press = 0.163050833884713 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13121.109 -13121.109 -13291.314 -13291.314 329.27271 329.27271 67801.675 67801.675 271.55927 271.55927 56000 -13117.046 -13117.046 -13290.379 -13290.379 335.32387 335.32387 67839.207 67839.207 60.517752 60.517752 Loop time of 42.3611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.767 hours/ns, 23.607 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 | 42.152 | 42.152 | 42.152 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.38 Other | | 0.0178 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213880.0 ave 213880 max 213880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213880 Ave neighs/atom = 53.470000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499558329826, Press = 0.031092221025574 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13117.046 -13117.046 -13290.379 -13290.379 335.32387 335.32387 67839.207 67839.207 60.517752 60.517752 57000 -13120.212 -13120.212 -13295.898 -13295.898 339.87645 339.87645 67852.236 67852.236 -336.52067 -336.52067 Loop time of 42.1975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.722 hours/ns, 23.698 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 | 41.987 | 41.987 | 41.987 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 0.07 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.39 Other | | 0.01767 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075.00 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213948.0 ave 213948 max 213948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213948 Ave neighs/atom = 53.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.537252838111, Press = 0.545966212781456 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13120.212 -13120.212 -13295.898 -13295.898 339.87645 339.87645 67852.236 67852.236 -336.52067 -336.52067 58000 -13118.835 -13118.835 -13290.579 -13290.579 332.2497 332.2497 67750.469 67750.469 1160.3545 1160.3545 Loop time of 42.1624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 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 | 41.955 | 41.955 | 41.955 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.38 Other | | 0.01769 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046.00 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213860.0 ave 213860 max 213860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213860 Ave neighs/atom = 53.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529984524835, Press = 0.0131460966839221 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13118.835 -13118.835 -13290.579 -13290.579 332.2497 332.2497 67750.469 67750.469 1160.3545 1160.3545 59000 -13126.074 -13126.074 -13297.015 -13297.015 330.69708 330.69708 67853.958 67853.958 -449.78067 -449.78067 Loop time of 42.39 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.775 hours/ns, 23.590 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 | 42.181 | 42.181 | 42.181 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02818 | 0.02818 | 0.02818 | 0.0 | 0.07 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.38 Other | | 0.01797 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071.00 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213946.0 ave 213946 max 213946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213946 Ave neighs/atom = 53.486500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495167869559, Press = -0.199737084455126 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13126.074 -13126.074 -13297.015 -13297.015 330.69708 330.69708 67853.958 67853.958 -449.78067 -449.78067 60000 -13119.689 -13119.689 -13289.791 -13289.791 329.07462 329.07462 67822.958 67822.958 135.86162 135.86162 Loop time of 42.4891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.803 hours/ns, 23.535 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 | 42.281 | 42.281 | 42.281 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027817 | 0.027817 | 0.027817 | 0.0 | 0.07 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.38 Other | | 0.0179 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026.00 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213902.0 ave 213902 max 213902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213902 Ave neighs/atom = 53.475500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459254846413, Press = 0.51109974496793 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13119.689 -13119.689 -13289.791 -13289.791 329.07462 329.07462 67822.958 67822.958 135.86162 135.86162 61000 -13122.53 -13122.53 -13294.052 -13294.052 331.82063 331.82063 67731.373 67731.373 1112.4073 1112.4073 Loop time of 42.2782 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.744 hours/ns, 23.653 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.071 | 42.071 | 42.071 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027813 | 0.027813 | 0.027813 | 0.0 | 0.07 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.38 Other | | 0.01773 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4052.00 ave 4052 max 4052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213954.0 ave 213954 max 213954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213954 Ave neighs/atom = 53.488500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44961098988, Press = -0.284506955031777 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13122.53 -13122.53 -13294.052 -13294.052 331.82063 331.82063 67731.373 67731.373 1112.4073 1112.4073 62000 -13115.486 -13115.486 -13290.525 -13290.525 338.62365 338.62365 67936.486 67936.486 -1404.8616 -1404.8616 Loop time of 42.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.746 hours/ns, 23.650 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 | 42.076 | 42.076 | 42.076 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.38 Other | | 0.01787 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059.00 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214080.0 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 53.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446020133607, Press = -0.211805098532307 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13115.486 -13115.486 -13290.525 -13290.525 338.62365 338.62365 67936.486 67936.486 -1404.8616 -1404.8616 63000 -13124.505 -13124.505 -13293.702 -13293.702 327.32165 327.32165 67806.814 67806.814 51.05288 51.05288 Loop time of 42.1802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.717 hours/ns, 23.708 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 | 41.973 | 41.973 | 41.973 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027484 | 0.027484 | 0.027484 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.38 Other | | 0.01788 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016.00 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213800.0 ave 213800 max 213800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213800 Ave neighs/atom = 53.450000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454691429443, Press = 0.692308859700984 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13124.505 -13124.505 -13293.702 -13293.702 327.32165 327.32165 67806.814 67806.814 51.05288 51.05288 64000 -13119.965 -13119.965 -13292.748 -13292.748 334.26141 334.26141 67791.829 67791.829 181.90796 181.90796 Loop time of 41.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.649 hours/ns, 23.846 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 | 41.73 | 41.73 | 41.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027819 | 0.027819 | 0.027819 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.38 Other | | 0.01761 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4082.00 ave 4082 max 4082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213888.0 ave 213888 max 213888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213888 Ave neighs/atom = 53.472000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4487782103, Press = -0.351962743209632 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13119.965 -13119.965 -13292.748 -13292.748 334.26141 334.26141 67791.829 67791.829 181.90796 181.90796 65000 -13121.307 -13121.307 -13291.171 -13291.171 328.61253 328.61253 67843.991 67843.991 -185.28691 -185.28691 Loop time of 42.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.758 hours/ns, 23.625 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 | 42.12 | 42.12 | 42.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 0.07 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.38 Other | | 0.01786 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044.00 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213860.0 ave 213860 max 213860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213860 Ave neighs/atom = 53.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43908658433, Press = 0.199375581155936 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13121.307 -13121.307 -13291.171 -13291.171 328.61253 328.61253 67843.991 67843.991 -185.28691 -185.28691 66000 -13115.02 -13115.02 -13288.964 -13288.964 336.50755 336.50755 67828.184 67828.184 17.556668 17.556668 Loop time of 41.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.567 hours/ns, 24.015 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 | 41.435 | 41.435 | 41.435 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027397 | 0.027397 | 0.027397 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.39 Other | | 0.01758 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046.00 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213840.0 ave 213840 max 213840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213840 Ave neighs/atom = 53.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468326308466, Press = 0.0519727370902792 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13115.02 -13115.02 -13288.964 -13288.964 336.50755 336.50755 67828.184 67828.184 17.556668 17.556668 67000 -13117.229 -13117.229 -13290.72 -13290.72 335.63027 335.63027 67853.99 67853.99 -177.42349 -177.42349 Loop time of 42.3015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.750 hours/ns, 23.640 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 | 42.094 | 42.094 | 42.094 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027576 | 0.027576 | 0.027576 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.38 Other | | 0.01776 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4083.00 ave 4083 max 4083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213810.0 ave 213810 max 213810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213810 Ave neighs/atom = 53.452500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46161823122, Press = -0.0300236912950541 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13117.229 -13117.229 -13290.72 -13290.72 335.63027 335.63027 67853.99 67853.99 -177.42349 -177.42349 68000 -13122.63 -13122.63 -13293.746 -13293.746 331.03488 331.03488 67776.673 67776.673 441.91192 441.91192 Loop time of 41.8589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.890 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 | 41.653 | 41.653 | 41.653 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02708 | 0.02708 | 0.02708 | 0.0 | 0.06 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.16098 | 0.16098 | 0.16098 | 0.0 | 0.38 Other | | 0.01766 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4003.00 ave 4003 max 4003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213756.0 ave 213756 max 213756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213756 Ave neighs/atom = 53.439000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473935857037, Press = 0.589320706951203 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13122.63 -13122.63 -13293.746 -13293.746 331.03488 331.03488 67776.673 67776.673 441.91192 441.91192 69000 -13115.596 -13115.596 -13289.095 -13289.095 335.64573 335.64573 67770.973 67770.973 789.5863 789.5863 Loop time of 41.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.664 hours/ns, 23.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.786 | 41.786 | 41.786 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027369 | 0.027369 | 0.027369 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.38 Other | | 0.01782 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033.00 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214040.0 ave 214040 max 214040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214040 Ave neighs/atom = 53.510000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482864638477, Press = -0.757054519034657 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13115.596 -13115.596 -13289.095 -13289.095 335.64573 335.64573 67770.973 67770.973 789.5863 789.5863 70000 -13118.38 -13118.38 -13292.194 -13292.194 336.25444 336.25444 67905.923 67905.923 -920.07573 -920.07573 Loop time of 42.014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.671 hours/ns, 23.802 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 | 41.808 | 41.808 | 41.808 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027568 | 0.027568 | 0.027568 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.38 Other | | 0.01782 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044.00 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213988.0 ave 213988 max 213988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213988 Ave neighs/atom = 53.497000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493039012175, Press = 0.146497051642915 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13118.38 -13118.38 -13292.194 -13292.194 336.25444 336.25444 67905.923 67905.923 -920.07573 -920.07573 71000 -13122.148 -13122.148 -13293.76 -13293.76 331.99391 331.99391 67743.895 67743.895 1014.4502 1014.4502 Loop time of 41.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.589 hours/ns, 23.969 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 | 41.513 | 41.513 | 41.513 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027176 | 0.027176 | 0.027176 | 0.0 | 0.07 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.39 Other | | 0.01768 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028.00 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213846.0 ave 213846 max 213846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213846 Ave neighs/atom = 53.461500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.501991309782, Press = 0.309007480729155 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13122.148 -13122.148 -13293.76 -13293.76 331.99391 331.99391 67743.895 67743.895 1014.4502 1014.4502 72000 -13110.929 -13110.929 -13285.71 -13285.71 338.12493 338.12493 67851.694 67851.694 86.401419 86.401419 Loop time of 41.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.620 hours/ns, 23.905 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 | 41.625 | 41.625 | 41.625 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027718 | 0.027718 | 0.027718 | 0.0 | 0.07 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.39 Other | | 0.01765 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100.00 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214018.0 ave 214018 max 214018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214018 Ave neighs/atom = 53.504500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.509029929494, Press = -0.0454483258306426 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13110.929 -13110.929 -13285.71 -13285.71 338.12493 338.12493 67851.694 67851.694 86.401419 86.401419 73000 -13122.003 -13122.003 -13291.82 -13291.82 328.5218 328.5218 67790.316 67790.316 471.17577 471.17577 Loop time of 42.1348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.704 hours/ns, 23.733 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 | 41.929 | 41.929 | 41.929 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027195 | 0.027195 | 0.027195 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.38 Other | | 0.01762 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4030.00 ave 4030 max 4030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213808.0 ave 213808 max 213808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213808 Ave neighs/atom = 53.452000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533124517149, Press = 0.310891213525163 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13122.003 -13122.003 -13291.82 -13291.82 328.5218 328.5218 67790.316 67790.316 471.17577 471.17577 74000 -13115.833 -13115.833 -13286.903 -13286.903 330.94542 330.94542 67877.851 67877.851 -351.50175 -351.50175 Loop time of 42.1907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.720 hours/ns, 23.702 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 | 41.984 | 41.984 | 41.984 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027427 | 0.027427 | 0.027427 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.38 Other | | 0.0177 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4062.00 ave 4062 max 4062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214018.0 ave 214018 max 214018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214018 Ave neighs/atom = 53.504500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544573670667, Press = -0.247095738188587 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13115.833 -13115.833 -13286.903 -13286.903 330.94542 330.94542 67877.851 67877.851 -351.50175 -351.50175 75000 -13116.341 -13116.341 -13291.837 -13291.837 339.5085 339.5085 67859.218 67859.218 -326.36263 -326.36263 Loop time of 41.7527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.598 hours/ns, 23.951 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 | 41.547 | 41.547 | 41.547 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16026 | 0.16026 | 0.16026 | 0.0 | 0.38 Other | | 0.01775 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050.00 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213706.0 ave 213706 max 213706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213706 Ave neighs/atom = 53.426500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.553904782589, Press = 0.485604246957618 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13116.341 -13116.341 -13291.837 -13291.837 339.5085 339.5085 67859.218 67859.218 -326.36263 -326.36263 76000 -13124.981 -13124.981 -13295.057 -13295.057 329.02456 329.02456 67709.358 67709.358 1138.2672 1138.2672 Loop time of 42.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.742 hours/ns, 23.657 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 | 42.064 | 42.064 | 42.064 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027171 | 0.027171 | 0.027171 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.38 Other | | 0.01784 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3995.00 ave 3995 max 3995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213832.0 ave 213832 max 213832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213832 Ave neighs/atom = 53.458000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54709179795, Press = -0.535133121596886 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13124.981 -13124.981 -13295.057 -13295.057 329.02456 329.02456 67709.358 67709.358 1138.2672 1138.2672 77000 -13118.361 -13118.361 -13290.616 -13290.616 333.23897 333.23897 67960.517 67960.517 -1474.2942 -1474.2942 Loop time of 42.4041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.779 hours/ns, 23.583 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 | 42.197 | 42.197 | 42.197 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.38 Other | | 0.01783 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075.00 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214122.0 ave 214122 max 214122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214122 Ave neighs/atom = 53.530500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50863280865, Press = -0.0633088991425504 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13118.361 -13118.361 -13290.616 -13290.616 333.23897 333.23897 67960.517 67960.517 -1474.2942 -1474.2942 78000 -13122.16 -13122.16 -13294.36 -13294.36 333.13265 333.13265 67800.456 67800.456 231.35536 231.35536 Loop time of 42.0494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.680 hours/ns, 23.782 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 | 41.844 | 41.844 | 41.844 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027003 | 0.027003 | 0.027003 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.38 Other | | 0.01763 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3985.00 ave 3985 max 3985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213736.0 ave 213736 max 213736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213736 Ave neighs/atom = 53.434000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.500611708202, Press = 0.259704498371392 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13122.16 -13122.16 -13294.36 -13294.36 333.13265 333.13265 67800.456 67800.456 231.35536 231.35536 79000 -13118.179 -13118.179 -13291.902 -13291.902 336.07853 336.07853 67839.567 67839.567 -308.36736 -308.36736 Loop time of 41.3605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.178 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 | 41.156 | 41.156 | 41.156 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 0.07 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15993 | 0.15993 | 0.15993 | 0.0 | 0.39 Other | | 0.01763 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213984.0 ave 213984 max 213984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213984 Ave neighs/atom = 53.496000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488309935957, Press = -0.165912875773758 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13118.179 -13118.179 -13291.902 -13291.902 336.07853 336.07853 67839.567 67839.567 -308.36736 -308.36736 80000 -13122.75 -13122.75 -13294.948 -13294.948 333.12785 333.12785 67892.536 67892.536 -1018.964 -1018.964 Loop time of 41.668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.574 hours/ns, 23.999 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 | 41.463 | 41.463 | 41.463 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027292 | 0.027292 | 0.027292 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.38 Other | | 0.01766 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4051.00 ave 4051 max 4051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213852.0 ave 213852 max 213852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213852 Ave neighs/atom = 53.463000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455053851116, Press = 0.46796735894799 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13122.75 -13122.75 -13294.948 -13294.948 333.12785 333.12785 67892.536 67892.536 -1018.964 -1018.964 81000 -13119.842 -13119.842 -13294.125 -13294.125 337.16225 337.16225 67665.691 67665.691 1670.1902 1670.1902 Loop time of 41.7833 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.606 hours/ns, 23.933 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 | 41.577 | 41.577 | 41.577 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027302 | 0.027302 | 0.027302 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.38 Other | | 0.0177 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002.00 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213940.0 ave 213940 max 213940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213940 Ave neighs/atom = 53.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444852778655, Press = 0.0439566366824902 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13119.842 -13119.842 -13294.125 -13294.125 337.16225 337.16225 67665.691 67665.691 1670.1902 1670.1902 82000 -13125.099 -13125.099 -13295.659 -13295.659 329.95845 329.95845 67915.634 67915.634 -1367.0033 -1367.0033 Loop time of 41.8505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.625 hours/ns, 23.895 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 | 41.645 | 41.645 | 41.645 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.38 Other | | 0.01774 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4101.00 ave 4101 max 4101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214060.0 ave 214060 max 214060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214060 Ave neighs/atom = 53.515000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422272217077, Press = -0.0811844463108802 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13125.099 -13125.099 -13295.659 -13295.659 329.95845 329.95845 67915.634 67915.634 -1367.0033 -1367.0033 83000 -13121.182 -13121.182 -13292.907 -13292.907 332.21317 332.21317 67783.416 67783.416 371.75578 371.75578 Loop time of 41.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.644 hours/ns, 23.855 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 | 41.713 | 41.713 | 41.713 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027257 | 0.027257 | 0.027257 | 0.0 | 0.07 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.38 Other | | 0.01783 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4006.00 ave 4006 max 4006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213962.0 ave 213962 max 213962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213962 Ave neighs/atom = 53.490500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401078046505, Press = 0.41067871960882 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13121.182 -13121.182 -13292.907 -13292.907 332.21317 332.21317 67783.416 67783.416 371.75578 371.75578 84000 -13122.089 -13122.089 -13294.629 -13294.629 333.79125 333.79125 67787.767 67787.767 303.30674 303.30674 Loop time of 41.4609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.517 hours/ns, 24.119 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 | 41.253 | 41.253 | 41.253 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02741 | 0.02741 | 0.02741 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.39 Other | | 0.0177 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214012.0 ave 214012 max 214012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214012 Ave neighs/atom = 53.503000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393396262436, Press = -0.140202738368471 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13122.089 -13122.089 -13294.629 -13294.629 333.79125 333.79125 67787.767 67787.767 303.30674 303.30674 85000 -13121.147 -13121.147 -13290.753 -13290.753 328.11509 328.11509 67856.754 67856.754 -162.53968 -162.53968 Loop time of 41.8905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.636 hours/ns, 23.872 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 | 41.684 | 41.684 | 41.684 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02746 | 0.02746 | 0.02746 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.39 Other | | 0.01792 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071.00 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214022.0 ave 214022 max 214022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214022 Ave neighs/atom = 53.505500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37029339532, Press = 0.421942426799448 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13121.147 -13121.147 -13290.753 -13290.753 328.11509 328.11509 67856.754 67856.754 -162.53968 -162.53968 86000 -13119.766 -13119.766 -13294.909 -13294.909 338.82599 338.82599 67714.14 67714.14 1179.6671 1179.6671 Loop time of 41.7739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.604 hours/ns, 23.938 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 | 41.569 | 41.569 | 41.569 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027144 | 0.027144 | 0.027144 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.16013 | 0.16013 | 0.16013 | 0.0 | 0.38 Other | | 0.01769 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213816.0 ave 213816 max 213816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213816 Ave neighs/atom = 53.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370095056302, Press = -0.148938698852011 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13119.766 -13119.766 -13294.909 -13294.909 338.82599 338.82599 67714.14 67714.14 1179.6671 1179.6671 87000 -13112.632 -13112.632 -13287.4 -13287.4 338.10072 338.10072 67994.882 67994.882 -1542.6907 -1542.6907 Loop time of 41.751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.598 hours/ns, 23.952 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 | 41.545 | 41.545 | 41.545 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027394 | 0.027394 | 0.027394 | 0.0 | 0.07 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.39 Other | | 0.01769 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049.00 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214136.0 ave 214136 max 214136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214136 Ave neighs/atom = 53.534000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383453514443, Press = -0.19862096759215 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13112.632 -13112.632 -13287.4 -13287.4 338.10072 338.10072 67994.882 67994.882 -1542.6907 -1542.6907 88000 -13122.749 -13122.749 -13296.754 -13296.754 336.62364 336.62364 67802.545 67802.545 -157.53982 -157.53982 Loop time of 41.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.527 hours/ns, 24.097 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 | 41.294 | 41.294 | 41.294 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027076 | 0.027076 | 0.027076 | 0.0 | 0.07 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15982 | 0.15982 | 0.15982 | 0.0 | 0.39 Other | | 0.01752 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4022.00 ave 4022 max 4022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213598.0 ave 213598 max 213598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213598 Ave neighs/atom = 53.399500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396198891748, Press = 0.395646211621962 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13122.749 -13122.749 -13296.754 -13296.754 336.62364 336.62364 67802.545 67802.545 -157.53982 -157.53982 89000 -13123.292 -13123.292 -13292.069 -13292.069 326.51089 326.51089 67824.16 67824.16 -153.6109 -153.6109 Loop time of 41.913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.642 hours/ns, 23.859 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 | 41.707 | 41.707 | 41.707 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027474 | 0.027474 | 0.027474 | 0.0 | 0.07 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.38 Other | | 0.01776 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214112.0 ave 214112 max 214112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214112 Ave neighs/atom = 53.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409781093336, Press = -0.0546365426674745 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13123.292 -13123.292 -13292.069 -13292.069 326.51089 326.51089 67824.16 67824.16 -153.6109 -153.6109 90000 -13114.501 -13114.501 -13289.252 -13289.252 338.06752 338.06752 67844.034 67844.034 336.97672 336.97672 Loop time of 41.8263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.618 hours/ns, 23.908 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 | 41.619 | 41.619 | 41.619 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.39 Other | | 0.01777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049.00 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213904.0 ave 213904 max 213904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213904 Ave neighs/atom = 53.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425230269045, Press = 0.102412615661532 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13114.501 -13114.501 -13289.252 -13289.252 338.06752 338.06752 67844.034 67844.034 336.97672 336.97672 91000 -13122.64 -13122.64 -13293.585 -13293.585 330.70471 330.70471 67849.684 67849.684 -321.02572 -321.02572 Loop time of 42.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.054 ns/day, 11.684 hours/ns, 23.773 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 | 41.858 | 41.858 | 41.858 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.38 Other | | 0.01764 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4025.00 ave 4025 max 4025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213868.0 ave 213868 max 213868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213868 Ave neighs/atom = 53.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436259790057, Press = -0.506628144424236 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13122.64 -13122.64 -13293.585 -13293.585 330.70471 330.70471 67849.684 67849.684 -321.02572 -321.02572 92000 -13117.788 -13117.788 -13292.533 -13292.533 338.05713 338.05713 67855.854 67855.854 -329.52448 -329.52448 Loop time of 41.6635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.573 hours/ns, 24.002 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 | 41.457 | 41.457 | 41.457 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027594 | 0.027594 | 0.027594 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16098 | 0.16098 | 0.16098 | 0.0 | 0.39 Other | | 0.01777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080.00 ave 4080 max 4080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214022.0 ave 214022 max 214022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214022 Ave neighs/atom = 53.505500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43364117749, Press = 0.32178550275611 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13117.788 -13117.788 -13292.533 -13292.533 338.05713 338.05713 67855.854 67855.854 -329.52448 -329.52448 93000 -13120.459 -13120.459 -13294.149 -13294.149 336.01426 336.01426 67773.092 67773.092 472.19342 472.19342 Loop time of 41.8017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.612 hours/ns, 23.922 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 | 41.597 | 41.597 | 41.597 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026919 | 0.026919 | 0.026919 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16058 | 0.16058 | 0.16058 | 0.0 | 0.38 Other | | 0.01758 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3988.00 ave 3988 max 3988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213846.0 ave 213846 max 213846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213846 Ave neighs/atom = 53.461500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453217055159, Press = -0.090233979527311 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13120.459 -13120.459 -13294.149 -13294.149 336.01426 336.01426 67773.092 67773.092 472.19342 472.19342 94000 -13115.427 -13115.427 -13291.2 -13291.2 340.04618 340.04618 67938.627 67938.627 -1078.6453 -1078.6453 Loop time of 41.961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.656 hours/ns, 23.832 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 | 41.755 | 41.755 | 41.755 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027376 | 0.027376 | 0.027376 | 0.0 | 0.07 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.38 Other | | 0.01772 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4007.00 ave 4007 max 4007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214020.0 ave 214020 max 214020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214020 Ave neighs/atom = 53.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459893630599, Press = -0.0448990263843683 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13115.427 -13115.427 -13291.2 -13291.2 340.04618 340.04618 67938.627 67938.627 -1078.6453 -1078.6453 95000 -13123.441 -13123.441 -13293.502 -13293.502 328.9935 328.9935 67701.155 67701.155 1250.9896 1250.9896 Loop time of 41.5465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.541 hours/ns, 24.069 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 | 41.342 | 41.342 | 41.342 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026948 | 0.026948 | 0.026948 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16043 | 0.16043 | 0.16043 | 0.0 | 0.39 Other | | 0.01754 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016.00 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213760.0 ave 213760 max 213760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213760 Ave neighs/atom = 53.440000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478821043519, Press = 0.816644504738366 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13123.441 -13123.441 -13293.502 -13293.502 328.9935 328.9935 67701.155 67701.155 1250.9896 1250.9896 96000 -13117.615 -13117.615 -13292.394 -13292.394 338.12158 338.12158 67798.974 67798.974 442.44193 442.44193 Loop time of 41.8828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.634 hours/ns, 23.876 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.673 | 41.673 | 41.673 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027559 | 0.027559 | 0.027559 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.39 Other | | 0.01777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048.00 ave 4048 max 4048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214058.0 ave 214058 max 214058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214058 Ave neighs/atom = 53.514500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472377745785, Press = -0.501144318900335 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13117.615 -13117.615 -13292.394 -13292.394 338.12158 338.12158 67798.974 67798.974 442.44193 442.44193 97000 -13120.162 -13120.162 -13294.371 -13294.371 337.01809 337.01809 67933.365 67933.365 -1251.4137 -1251.4137 Loop time of 41.354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.487 hours/ns, 24.181 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 | 41.149 | 41.149 | 41.149 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027242 | 0.027242 | 0.027242 | 0.0 | 0.07 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.16015 | 0.16015 | 0.16015 | 0.0 | 0.39 Other | | 0.01753 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073.00 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213998.0 ave 213998 max 213998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213998 Ave neighs/atom = 53.499500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447773931765, Press = 0.11637700600377 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13120.162 -13120.162 -13294.371 -13294.371 337.01809 337.01809 67933.365 67933.365 -1251.4137 -1251.4137 98000 -13115.16 -13115.16 -13289.21 -13289.21 336.71115 336.71115 67776.145 67776.145 602.04857 602.04857 Loop time of 41.605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.557 hours/ns, 24.036 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 | 41.4 | 41.4 | 41.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0273 | 0.0273 | 0.0273 | 0.0 | 0.07 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 0.38 Other | | 0.01757 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033.00 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213820.0 ave 213820 max 213820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213820 Ave neighs/atom = 53.455000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442492592135, Press = 0.18701014112645 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13115.16 -13115.16 -13289.21 -13289.21 336.71115 336.71115 67776.145 67776.145 602.04857 602.04857 99000 -13119.792 -13119.792 -13288.73 -13288.73 326.82245 326.82245 67847.116 67847.116 65.524507 65.524507 Loop time of 41.8634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.629 hours/ns, 23.887 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 | 41.658 | 41.658 | 41.658 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027233 | 0.027233 | 0.027233 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.38 Other | | 0.01755 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213962.0 ave 213962 max 213962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213962 Ave neighs/atom = 53.490500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458964155877, Press = 0.121979721841696 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13119.792 -13119.792 -13288.73 -13288.73 326.82245 326.82245 67847.116 67847.116 65.524507 65.524507 100000 -13119.575 -13119.575 -13294.812 -13294.812 339.00775 339.00775 67818.107 67818.107 4.8363949 4.8363949 Loop time of 42.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.715 hours/ns, 23.711 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 | 41.967 | 41.967 | 41.967 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028041 | 0.028041 | 0.028041 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.38 Other | | 0.01789 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050.00 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213856.0 ave 213856 max 213856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213856 Ave neighs/atom = 53.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453467004748, Press = -0.050906241138651 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13119.575 -13119.575 -13294.812 -13294.812 339.00775 339.00775 67818.107 67818.107 4.8363949 4.8363949 101000 -13121.573 -13121.573 -13291.362 -13291.362 328.46799 328.46799 67817.097 67817.097 194.75644 194.75644 Loop time of 41.9419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.651 hours/ns, 23.843 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 | 41.733 | 41.733 | 41.733 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031128 | 0.031128 | 0.031128 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.38 Other | | 0.01756 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039.00 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213940.0 ave 213940 max 213940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213940 Ave neighs/atom = 53.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.449832804265, Press = 0.253844485727529 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13121.573 -13121.573 -13291.362 -13291.362 328.46799 328.46799 67817.097 67817.097 194.75644 194.75644 102000 -13120.669 -13120.669 -13294.975 -13294.975 337.20693 337.20693 67782.278 67782.278 527.64184 527.64184 Loop time of 41.7383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.594 hours/ns, 23.959 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 | 41.533 | 41.533 | 41.533 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027906 | 0.027906 | 0.027906 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.38 Other | | 0.01776 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4084.00 ave 4084 max 4084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214034.0 ave 214034 max 214034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214034 Ave neighs/atom = 53.508500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438736592272, Press = -0.135461494660192 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13120.669 -13120.669 -13294.975 -13294.975 337.20693 337.20693 67782.278 67782.278 527.64184 527.64184 103000 -13122.585 -13122.585 -13292.213 -13292.213 328.15675 328.15675 67941.033 67941.033 -1313.706 -1313.706 Loop time of 41.7651 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.601 hours/ns, 23.943 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 | 41.559 | 41.559 | 41.559 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027347 | 0.027347 | 0.027347 | 0.0 | 0.07 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.38 Other | | 0.01767 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037.00 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214014.0 ave 214014 max 214014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214014 Ave neighs/atom = 53.503500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437231623564, Press = -0.0871627141631927 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13122.585 -13122.585 -13292.213 -13292.213 328.15675 328.15675 67941.033 67941.033 -1313.706 -1313.706 104000 -13116.093 -13116.093 -13288.915 -13288.915 334.33673 334.33673 67764.091 67764.091 910.06656 910.06656 Loop time of 41.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.609 hours/ns, 23.929 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 | 41.585 | 41.585 | 41.585 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.39 Other | | 0.01762 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049.00 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213754.0 ave 213754 max 213754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213754 Ave neighs/atom = 53.438500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43003926746, Press = 0.242944549893815 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13116.093 -13116.093 -13288.915 -13288.915 334.33673 334.33673 67764.091 67764.091 910.06656 910.06656 105000 -13121.436 -13121.436 -13294.094 -13294.094 334.01761 334.01761 67851.522 67851.522 -431.9365 -431.9365 Loop time of 41.9714 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.659 hours/ns, 23.826 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 | 41.766 | 41.766 | 41.766 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027682 | 0.027682 | 0.027682 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.38 Other | | 0.01773 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4076.00 ave 4076 max 4076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213926.0 ave 213926 max 213926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213926 Ave neighs/atom = 53.481500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431005286929, Press = -0.268776193341595 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13121.436 -13121.436 -13294.094 -13294.094 334.01761 334.01761 67851.522 67851.522 -431.9365 -431.9365 106000 -13119.648 -13119.648 -13290.738 -13290.738 330.98546 330.98546 67867.518 67867.518 -338.78304 -338.78304 Loop time of 41.8266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.618 hours/ns, 23.908 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 | 41.621 | 41.621 | 41.621 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027722 | 0.027722 | 0.027722 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.38 Other | | 0.01791 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4030.00 ave 4030 max 4030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214000.0 ave 214000 max 214000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214000 Ave neighs/atom = 53.500000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447382105169, Press = 0.12170721717777 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13119.648 -13119.648 -13290.738 -13290.738 330.98546 330.98546 67867.518 67867.518 -338.78304 -338.78304 107000 -13123.638 -13123.638 -13295.54 -13295.54 332.55693 332.55693 67748.424 67748.424 434.26108 434.26108 Loop time of 41.959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.655 hours/ns, 23.833 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 | 41.752 | 41.752 | 41.752 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027699 | 0.027699 | 0.027699 | 0.0 | 0.07 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.39 Other | | 0.01769 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4062.00 ave 4062 max 4062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213842.0 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 53.460500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439657932703, Press = 0.0593562430376622 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13123.638 -13123.638 -13295.54 -13295.54 332.55693 332.55693 67748.424 67748.424 434.26108 434.26108 108000 -13119.411 -13119.411 -13290.777 -13290.777 331.51917 331.51917 67908.161 67908.161 -955.28091 -955.28091 Loop time of 41.8377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.622 hours/ns, 23.902 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 | 41.631 | 41.631 | 41.631 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027603 | 0.027603 | 0.027603 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.38 Other | | 0.0177 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080.00 ave 4080 max 4080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214172.0 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 53.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455039972233, Press = -0.299355167988656 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13119.411 -13119.411 -13290.777 -13290.777 331.51917 331.51917 67908.161 67908.161 -955.28091 -955.28091 109000 -13115.893 -13115.893 -13290.841 -13290.841 338.44862 338.44862 67832.188 67832.188 228.63478 228.63478 Loop time of 41.8539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.626 hours/ns, 23.893 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 | 41.648 | 41.648 | 41.648 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027197 | 0.027197 | 0.027197 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.38 Other | | 0.01767 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996.00 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213760.0 ave 213760 max 213760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213760 Ave neighs/atom = 53.440000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477994315409, Press = 0.211886878608491 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13115.893 -13115.893 -13290.841 -13290.841 338.44862 338.44862 67832.188 67832.188 228.63478 228.63478 110000 -13120.585 -13120.585 -13292.19 -13292.19 331.98111 331.98111 67808.18 67808.18 250.16657 250.16657 Loop time of 41.8146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.615 hours/ns, 23.915 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.608 | 41.608 | 41.608 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027635 | 0.027635 | 0.027635 | 0.0 | 0.07 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.39 Other | | 0.01777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4052.00 ave 4052 max 4052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213836.0 ave 213836 max 213836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213836 Ave neighs/atom = 53.459000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476696366373, Press = -0.146574126770431 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13120.585 -13120.585 -13292.19 -13292.19 331.98111 331.98111 67808.18 67808.18 250.16657 250.16657 111000 -13113.856 -13113.856 -13290.098 -13290.098 340.95303 340.95303 67908.001 67908.001 -936.81234 -936.81234 Loop time of 41.9974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.666 hours/ns, 23.811 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 | 41.792 | 41.792 | 41.792 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.38 Other | | 0.01775 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048.00 ave 4048 max 4048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213934.0 ave 213934 max 213934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213934 Ave neighs/atom = 53.483500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495611791813, Press = 0.121500504398112 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13113.856 -13113.856 -13290.098 -13290.098 340.95303 340.95303 67908.001 67908.001 -936.81234 -936.81234 112000 -13117.742 -13117.742 -13292.221 -13292.221 337.54164 337.54164 67792.964 67792.964 701.99605 701.99605 Loop time of 41.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.579 hours/ns, 23.989 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 | 41.48 | 41.48 | 41.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027627 | 0.027627 | 0.027627 | 0.0 | 0.07 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.38 Other | | 0.0176 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059.00 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213740.0 ave 213740 max 213740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213740 Ave neighs/atom = 53.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493643568818, Press = 0.120188458488093 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13117.742 -13117.742 -13292.221 -13292.221 337.54164 337.54164 67792.964 67792.964 701.99605 701.99605 113000 -13120.704 -13120.704 -13290.159 -13290.159 327.82267 327.82267 67840.329 67840.329 14.231978 14.231978 Loop time of 41.9507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.653 hours/ns, 23.838 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 | 41.745 | 41.745 | 41.745 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027589 | 0.027589 | 0.027589 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.38 Other | | 0.01758 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075.00 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213968.0 ave 213968 max 213968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213968 Ave neighs/atom = 53.492000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487684122826, Press = 0.04006591072645 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13120.704 -13120.704 -13290.159 -13290.159 327.82267 327.82267 67840.329 67840.329 14.231978 14.231978 114000 -13123.61 -13123.61 -13294.782 -13294.782 331.14351 331.14351 67831.052 67831.052 -19.140818 -19.140818 Loop time of 42.1176 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.699 hours/ns, 23.743 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 | 41.91 | 41.91 | 41.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.39 Other | | 0.01784 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213896.0 ave 213896 max 213896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213896 Ave neighs/atom = 53.474000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482816461088, Press = 0.117146176503099 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13123.61 -13123.61 -13294.782 -13294.782 331.14351 331.14351 67831.052 67831.052 -19.140818 -19.140818 115000 -13120.155 -13120.155 -13291.515 -13291.515 331.50774 331.50774 67818.242 67818.242 20.720798 20.720798 Loop time of 41.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.555 hours/ns, 24.040 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 | 41.392 | 41.392 | 41.392 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 0.07 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.38 Other | | 0.0176 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068.00 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213996.0 ave 213996 max 213996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213996 Ave neighs/atom = 53.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470708327195, Press = 0.00554654345884204 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13120.155 -13120.155 -13291.515 -13291.515 331.50774 331.50774 67818.242 67818.242 20.720798 20.720798 116000 -13121.79 -13121.79 -13292.951 -13292.951 331.12137 331.12137 67913.356 67913.356 -993.29161 -993.29161 Loop time of 41.7488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.597 hours/ns, 23.953 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 | 41.543 | 41.543 | 41.543 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.38 Other | | 0.01768 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4055.00 ave 4055 max 4055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213978.0 ave 213978 max 213978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213978 Ave neighs/atom = 53.494500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465927289758, Press = -0.0042952304410351 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13121.79 -13121.79 -13292.951 -13292.951 331.12137 331.12137 67913.356 67913.356 -993.29161 -993.29161 117000 -13118.745 -13118.745 -13288.158 -13288.158 327.74169 327.74169 67747.919 67747.919 1132.3438 1132.3438 Loop time of 41.2765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.466 hours/ns, 24.227 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 | 41.072 | 41.072 | 41.072 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027315 | 0.027315 | 0.027315 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.39 Other | | 0.01775 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018.00 ave 4018 max 4018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213816.0 ave 213816 max 213816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213816 Ave neighs/atom = 53.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465630842938, Press = 0.435669381150602 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13118.745 -13118.745 -13288.158 -13288.158 327.74169 327.74169 67747.919 67747.919 1132.3438 1132.3438 118000 -13123.693 -13123.693 -13294.379 -13294.379 330.20501 330.20501 67817.182 67817.182 55.408415 55.408415 Loop time of 41.7255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.966 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 | 41.521 | 41.521 | 41.521 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15986 | 0.15986 | 0.15986 | 0.0 | 0.38 Other | | 0.01768 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213952.0 ave 213952 max 213952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213952 Ave neighs/atom = 53.488000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470288563328, Press = -0.226369367637178 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13123.693 -13123.693 -13294.379 -13294.379 330.20501 330.20501 67817.182 67817.182 55.408415 55.408415 119000 -13118.91 -13118.91 -13293.188 -13293.188 337.15151 337.15151 67870.632 67870.632 -747.064 -747.064 Loop time of 41.7466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.596 hours/ns, 23.954 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 | 41.541 | 41.541 | 41.541 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027638 | 0.027638 | 0.027638 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.38 Other | | 0.0179 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039.00 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214000.0 ave 214000 max 214000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214000 Ave neighs/atom = 53.500000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455472657296, Press = 0.096273927734848 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13118.91 -13118.91 -13293.188 -13293.188 337.15151 337.15151 67870.632 67870.632 -747.064 -747.064 120000 -13127.033 -13127.033 -13298.061 -13298.061 330.8653 330.8653 67754.787 67754.787 408.93679 408.93679 Loop time of 41.2969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.092 ns/day, 11.471 hours/ns, 24.215 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 | 41.093 | 41.093 | 41.093 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 0.07 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.15913 | 0.15913 | 0.15913 | 0.0 | 0.39 Other | | 0.01758 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023.00 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213936.0 ave 213936 max 213936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213936 Ave neighs/atom = 53.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438010853741, Press = 0.309686873811506 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13127.033 -13127.033 -13298.061 -13298.061 330.8653 330.8653 67754.787 67754.787 408.93679 408.93679 121000 -13120.585 -13120.585 -13291.02 -13291.02 329.71825 329.71825 67800.32 67800.32 334.89841 334.89841 Loop time of 41.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.602 hours/ns, 23.942 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 | 41.561 | 41.561 | 41.561 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027789 | 0.027789 | 0.027789 | 0.0 | 0.07 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.39 Other | | 0.01769 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4091.00 ave 4091 max 4091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214134.0 ave 214134 max 214134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214134 Ave neighs/atom = 53.533500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431567085146, Press = -0.10530371668162 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13120.585 -13120.585 -13291.02 -13291.02 329.71825 329.71825 67800.32 67800.32 334.89841 334.89841 122000 -13121.15 -13121.15 -13291.048 -13291.048 328.6784 328.6784 67863.876 67863.876 -265.63154 -265.63154 Loop time of 41.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.581 hours/ns, 23.987 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 | 41.483 | 41.483 | 41.483 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 0.07 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.39 Other | | 0.01778 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213976.0 ave 213976 max 213976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213976 Ave neighs/atom = 53.494000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417705780483, Press = 0.0991103438545986 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13121.15 -13121.15 -13291.048 -13291.048 328.6784 328.6784 67863.876 67863.876 -265.63154 -265.63154 123000 -13122.707 -13122.707 -13290.489 -13290.489 324.58596 324.58596 67796.32 67796.32 251.35611 251.35611 Loop time of 41.059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.405 hours/ns, 24.355 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 | 40.856 | 40.856 | 40.856 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026774 | 0.026774 | 0.026774 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.39 Other | | 0.01733 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213914.0 ave 213914 max 213914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213914 Ave neighs/atom = 53.478500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422054984225, Press = -0.146622234292975 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13122.707 -13122.707 -13290.489 -13290.489 324.58596 324.58596 67796.32 67796.32 251.35611 251.35611 124000 -13121.165 -13121.165 -13293.367 -13293.367 333.13474 333.13474 67847.062 67847.062 -548.96945 -548.96945 Loop time of 41.5322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.537 hours/ns, 24.078 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 | 41.325 | 41.325 | 41.325 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027356 | 0.027356 | 0.027356 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.39 Other | | 0.01758 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028.00 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213960.0 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 53.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430652798807, Press = 0.115613195316226 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13121.165 -13121.165 -13293.367 -13293.367 333.13474 333.13474 67847.062 67847.062 -548.96945 -548.96945 125000 -13112.674 -13112.674 -13289.737 -13289.737 342.54005 342.54005 67816.004 67816.004 299.10864 299.10864 Loop time of 41.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.588 hours/ns, 23.972 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 | 41.511 | 41.511 | 41.511 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 0.07 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15982 | 0.15982 | 0.15982 | 0.0 | 0.38 Other | | 0.01754 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213950.0 ave 213950 max 213950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213950 Ave neighs/atom = 53.487500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447509394389, Press = -0.0845595952317292 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13112.674 -13112.674 -13289.737 -13289.737 342.54005 342.54005 67816.004 67816.004 299.10864 299.10864 126000 -13121.055 -13121.055 -13289.864 -13289.864 326.57107 326.57107 67916.034 67916.034 -789.73318 -789.73318 Loop time of 41.5085 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.530 hours/ns, 24.091 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 | 41.303 | 41.303 | 41.303 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.39 Other | | 0.01752 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050.00 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213878.0 ave 213878 max 213878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213878 Ave neighs/atom = 53.469500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44773796811, Press = 0.00314560231932039 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13121.055 -13121.055 -13289.864 -13289.864 326.57107 326.57107 67916.034 67916.034 -789.73318 -789.73318 127000 -13127.799 -13127.799 -13296.873 -13296.873 327.08518 327.08518 67746.632 67746.632 447.80095 447.80095 Loop time of 41.4713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.520 hours/ns, 24.113 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 | 41.267 | 41.267 | 41.267 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027699 | 0.027699 | 0.027699 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.38 Other | | 0.0176 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060.00 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213794.0 ave 213794 max 213794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213794 Ave neighs/atom = 53.448500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442324329819, Press = 0.143118416205731 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13127.799 -13127.799 -13296.873 -13296.873 327.08518 327.08518 67746.632 67746.632 447.80095 447.80095 128000 -13118.854 -13118.854 -13288.847 -13288.847 328.86331 328.86331 67870.968 67870.968 -246.71871 -246.71871 Loop time of 41.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.464 hours/ns, 24.231 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 | 41.065 | 41.065 | 41.065 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027685 | 0.027685 | 0.027685 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.39 Other | | 0.01753 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100.00 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214088.0 ave 214088 max 214088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214088 Ave neighs/atom = 53.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424367977406, Press = -0.150191175021276 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13118.854 -13118.854 -13288.847 -13288.847 328.86331 328.86331 67870.968 67870.968 -246.71871 -246.71871 129000 -13126.315 -13126.315 -13294.015 -13294.015 324.42703 324.42703 67745.546 67745.546 942.49652 942.49652 Loop time of 41.8855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.635 hours/ns, 23.875 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 | 41.679 | 41.679 | 41.679 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027513 | 0.027513 | 0.027513 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.38 Other | | 0.01805 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035.00 ave 4035 max 4035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213840.0 ave 213840 max 213840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213840 Ave neighs/atom = 53.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410167903939, Press = 0.38795345856588 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13126.315 -13126.315 -13294.015 -13294.015 324.42703 324.42703 67745.546 67745.546 942.49652 942.49652 130000 -13116.178 -13116.178 -13292.137 -13292.137 340.40437 340.40437 67828.921 67828.921 68.540904 68.540904 Loop time of 41.051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.403 hours/ns, 24.360 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 | 40.847 | 40.847 | 40.847 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.39 Other | | 0.01747 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067.00 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214104.0 ave 214104 max 214104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214104 Ave neighs/atom = 53.526000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390626586316, Press = -0.346210099980391 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13116.178 -13116.178 -13292.137 -13292.137 340.40437 340.40437 67828.921 67828.921 68.540904 68.540904 131000 -13119.977 -13119.977 -13292.127 -13292.127 333.03598 333.03598 67882.495 67882.495 -906.46029 -906.46029 Loop time of 40.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.108 ns/day, 11.388 hours/ns, 24.393 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 | 40.791 | 40.791 | 40.791 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02719 | 0.02719 | 0.02719 | 0.0 | 0.07 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.15947 | 0.15947 | 0.15947 | 0.0 | 0.39 Other | | 0.0176 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213904.0 ave 213904 max 213904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213904 Ave neighs/atom = 53.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378427424055, Press = 0.139687792352717 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13119.977 -13119.977 -13292.127 -13292.127 333.03598 333.03598 67882.495 67882.495 -906.46029 -906.46029 132000 -13120.878 -13120.878 -13293.872 -13293.872 334.66922 334.66922 67737.358 67737.358 943.33696 943.33696 Loop time of 41.088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.338 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 | 40.883 | 40.883 | 40.883 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027862 | 0.027862 | 0.027862 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.39 Other | | 0.01779 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107.00 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213916.0 ave 213916 max 213916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213916 Ave neighs/atom = 53.479000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364858736233, Press = 0.0966357917206383 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13120.878 -13120.878 -13293.872 -13293.872 334.66922 334.66922 67737.358 67737.358 943.33696 943.33696 133000 -13113.829 -13113.829 -13286.813 -13286.813 334.64774 334.64774 67879.073 67879.073 -205.89637 -205.89637 Loop time of 41.5491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.541 hours/ns, 24.068 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 | 41.343 | 41.343 | 41.343 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 0.07 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.39 Other | | 0.01761 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046.00 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214074.0 ave 214074 max 214074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214074 Ave neighs/atom = 53.518500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373676074003, Press = -0.042874523863311 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13113.829 -13113.829 -13286.813 -13286.813 334.64774 334.64774 67879.073 67879.073 -205.89637 -205.89637 134000 -13120.535 -13120.535 -13293.173 -13293.173 333.98077 333.98077 67811.744 67811.744 200.41354 200.41354 Loop time of 41.3599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.178 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 | 41.153 | 41.153 | 41.153 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027893 | 0.027893 | 0.027893 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.39 Other | | 0.01865 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4082.00 ave 4082 max 4082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213746.0 ave 213746 max 213746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213746 Ave neighs/atom = 53.436500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39092664483, Press = -0.0156150542613581 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13120.535 -13120.535 -13293.173 -13293.173 333.98077 333.98077 67811.744 67811.744 200.41354 200.41354 135000 -13117.32 -13117.32 -13292.613 -13292.613 339.11754 339.11754 67857.32 67857.32 -341.37197 -341.37197 Loop time of 41.8049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.612 hours/ns, 23.921 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 | 41.595 | 41.595 | 41.595 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02807 | 0.02807 | 0.02807 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16366 | 0.16366 | 0.16366 | 0.0 | 0.39 Other | | 0.01803 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213988.0 ave 213988 max 213988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213988 Ave neighs/atom = 53.497000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391933185213, Press = -0.00826346067138122 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13117.32 -13117.32 -13292.613 -13292.613 339.11754 339.11754 67857.32 67857.32 -341.37197 -341.37197 136000 -13124.369 -13124.369 -13297.684 -13297.684 335.28944 335.28944 67767.816 67767.816 488.34282 488.34282 Loop time of 41.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.219 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 | 41.085 | 41.085 | 41.085 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027252 | 0.027252 | 0.027252 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.39 Other | | 0.01769 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996.00 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213874.0 ave 213874 max 213874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213874 Ave neighs/atom = 53.468500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382855984771, Press = 0.188837761865847 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13124.369 -13124.369 -13297.684 -13297.684 335.28944 335.28944 67767.816 67767.816 488.34282 488.34282 137000 -13119.457 -13119.457 -13290.169 -13290.169 330.25397 330.25397 67840.637 67840.637 10.854443 10.854443 Loop time of 41.3927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.498 hours/ns, 24.159 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 | 41.187 | 41.187 | 41.187 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027263 | 0.027263 | 0.027263 | 0.0 | 0.07 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.39 Other | | 0.01772 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020.00 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214164.0 ave 214164 max 214164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214164 Ave neighs/atom = 53.541000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376654526209, Press = -0.292332378131499 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13119.457 -13119.457 -13290.169 -13290.169 330.25397 330.25397 67840.637 67840.637 10.854443 10.854443 138000 -13122.916 -13122.916 -13294.527 -13294.527 331.99356 331.99356 67871.718 67871.718 -698.69281 -698.69281 Loop time of 41.039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.400 hours/ns, 24.367 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 | 40.835 | 40.835 | 40.835 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027381 | 0.027381 | 0.027381 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.39 Other | | 0.01744 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056.00 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213862.0 ave 213862 max 213862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213862 Ave neighs/atom = 53.465500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363966665401, Press = 0.218585241726289 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13122.916 -13122.916 -13294.527 -13294.527 331.99356 331.99356 67871.718 67871.718 -698.69281 -698.69281 139000 -13118.734 -13118.734 -13292.707 -13292.707 336.56311 336.56311 67765.052 67765.052 839.93504 839.93504 Loop time of 41.2413 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.456 hours/ns, 24.248 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 | 41.035 | 41.035 | 41.035 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027571 | 0.027571 | 0.027571 | 0.0 | 0.07 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.39 Other | | 0.01767 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213930.0 ave 213930 max 213930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213930 Ave neighs/atom = 53.482500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353653438545, Press = -0.118135422891122 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13118.734 -13118.734 -13292.707 -13292.707 336.56311 336.56311 67765.052 67765.052 839.93504 839.93504 140000 -13123.245 -13123.245 -13293.468 -13293.468 329.30808 329.30808 67895.845 67895.845 -895.67984 -895.67984 Loop time of 41.5572 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.544 hours/ns, 24.063 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 | 41.351 | 41.351 | 41.351 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027781 | 0.027781 | 0.027781 | 0.0 | 0.07 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.39 Other | | 0.01779 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4083.00 ave 4083 max 4083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214036.0 ave 214036 max 214036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214036 Ave neighs/atom = 53.509000 Neighbor list builds = 0 Dangerous builds = 0 67825.5073270692 LAMMPS calculation completed