LAMMPS (24 Jan 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 = 2.87554 2.87554 2.87554 Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000648022 secs Initial system volume: 23777.1523866401 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 = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 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) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7683.4562 -7683.4562 -7748.8679 -7748.8679 253.15 253.15 23777.152 23777.152 2938.4706 2938.4706 1000 -7618.6715 -7618.6715 -7680.6706 -7680.6706 239.9428 239.9428 23905.263 23905.263 4034.9808 4034.9808 Loop time of 49.0019 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.612 hours/ns, 20.407 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.532 | 48.532 | 48.532 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.32 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.28157 | 0.28157 | 0.28157 | 0.0 | 0.57 Other | | 0.03083 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7618.6715 -7618.6715 -7680.6706 -7680.6706 239.9428 239.9428 23905.263 23905.263 4034.9808 4034.9808 2000 -7615.4777 -7615.4777 -7682.6775 -7682.6775 260.07018 260.07018 23943.633 23943.633 679.09827 679.09827 Loop time of 42.4108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.781 hours/ns, 23.579 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.074 | 42.074 | 42.074 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 0.27 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.18495 | 0.18495 | 0.18495 | 0.0 | 0.44 Other | | 0.03583 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981810 ave 981810 max 981810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981810 Ave neighs/atom = 490.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7573.7468 -7573.7468 -7660.3269 -7660.3269 335.07404 335.07404 24033.666 24033.666 -1863.5998 -1863.5998 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 Loop time of 51.1732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.688 ns/day, 14.215 hours/ns, 19.541 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.743 | 50.743 | 50.743 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0955 | 0.0955 | 0.0955 | 0.0 | 0.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28981 | 0.28981 | 0.28981 | 0.0 | 0.57 Other | | 0.04457 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972004 ave 972004 max 972004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972004 Ave neighs/atom = 486.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 Loop time of 45.9705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.770 hours/ns, 21.753 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.635 | 45.635 | 45.635 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.18808 | 0.18808 | 0.18808 | 0.0 | 0.41 Other | | 0.01742 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972958 ave 972958 max 972958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972958 Ave neighs/atom = 486.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 Loop time of 46.6358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.443 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.311 | 46.311 | 46.311 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09186 | 0.09186 | 0.09186 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 0.39 Other | | 0.04865 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975344 ave 975344 max 975344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975344 Ave neighs/atom = 487.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.249696351538, Press = 19.9624076427994 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 Loop time of 37.9369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.538 hours/ns, 26.360 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.686 | 37.686 | 37.686 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079337 | 0.079337 | 0.079337 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.37 Other | | 0.03038 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977614 ave 977614 max 977614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977614 Ave neighs/atom = 488.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736112471174, Press = 71.1224287585453 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 7000 -7574.8798 -7574.8798 -7660.1127 -7660.1127 329.86032 329.86032 24032.867 24032.867 -1840.0343 -1840.0343 Loop time of 38.7606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.799 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.383 | 38.383 | 38.383 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22993 | 0.22993 | 0.22993 | 0.0 | 0.59 Other | | 0.03366 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Hisogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981540 ave 981540 max 981540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981540 Ave neighs/atom = 490.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.80647395336, Press = -23.3097332987889 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7606.7586 -7606.7586 -7676.8977 -7676.8977 271.44558 271.44558 23949.17 23949.17 1452.6178 1452.6178 8000 -7609.8822 -7609.8822 -7678.2214 -7678.2214 264.4797 264.4797 23974.815 23974.815 -1048.9626 -1048.9626 Loop time of 37.7347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.479 | 37.479 | 37.479 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082137 | 0.082137 | 0.082137 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.41 Other | | 0.0171 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977332 ave 977332 max 977332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977332 Ave neighs/atom = 488.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.040832137165, Press = -2.20323781882272 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7609.8822 -7609.8822 -7678.2214 -7678.2214 264.4797 264.4797 23974.815 23974.815 -1048.9626 -1048.9626 9000 -7606.632 -7606.632 -7678.1685 -7678.1685 276.85359 276.85359 23981.663 23981.663 -1405.4556 -1405.4556 Loop time of 45.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.914 ns/day, 12.540 hours/ns, 22.152 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.854 | 44.854 | 44.854 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082957 | 0.082957 | 0.082957 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17577 | 0.17577 | 0.17577 | 0.0 | 0.39 Other | | 0.03027 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975956 ave 975956 max 975956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975956 Ave neighs/atom = 487.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.923363147511, Press = 8.73525219481165 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7606.632 -7606.632 -7678.1685 -7678.1685 276.85359 276.85359 23981.663 23981.663 -1405.4556 -1405.4556 10000 -7604.4818 -7604.4818 -7677.133657 -7668.0657 315.27704 315.27704 23994.436 23994.436 -305.63685 -305.63685 Loop time of 41.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.891 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.551 | 41.551 | 41.551 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095048 | 0.095048 | 0.095048 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.19309 | 0.19309 | 0.19309 | 0.0 | 0.46 Other | | 0.01765 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973776 ave 973776 max 973776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973776 Ave neighs/atom = 486.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.195380321103, Press = -6.91959731283662 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7586.601 -7586.601 -7668.0657 -7668.0657 315.27704 315.27704 23994.436 23994.436 -305.63685 -305.63685 11000 -7584.5629 -7584.5629 -7667.1937 -7667.1937 319.78988 319.78988 23982.947 23982.947 841.34639 841.34639 Loop time of 46.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.365 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.449 | 46.449 | 46.449 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.27 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.17552 | 0.17552 | 0.17552 | 0.0 | 0.37 Other | | 0.05369 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975220 ave 975220 max 975220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975220 Ave neighs/atom = 487.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.70423536217, Press = -1.91685067134559 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7584.5629 -7584.5629 -7667.1937 -7667.1937 319.78988 319.78988 23982.947 23982.947 841.34639 841.34639 12000 -7587.3061 -7587.3061 -7669.2131 -7669.2131 316.98842 316.98842 23998.685 23998.685 -837.45073 -837.45073 Loop time of 36.2829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.079 hours/ns, 27.561 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.021 | 36.021 | 36.021 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.28 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.36 Other | | 0.03022 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975916 ave 975916 max 975916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975916 Ave neighs/atom = 487.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.676964061598, Press = -1.75751491554642 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7587.3061 -7587.3061 -7669.2131 -7669.2131 316.98842 316.98842 23998.685 23998.685 -837.45073 -837.45073 13000 -7583.967 -7583.967 -7667.1853 -7667.1853 322.06372 322.06372 23996.232 23996.232 -290.8893 -290.8893 Loop time of 38.2516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.625 hours/ns, 26.143 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.976 | 37.976 | 37.976 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081538 | 0.081538 | 0.081538 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17627 | 0.17627 | 0.17627 | 0.0 | 0.46 Other | | 0.01744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974916 ave 974916 max 974916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974916 Ave neighs/atom = 487.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.751201188031, Press = -6.43969157927896 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7583.967 -7583.967 -7667.1853 -7667.1853 322.06372 322.06372 23996.232 23996.232 -290.8893 -290.8893 14000 -7585.1232 -7585.1232 -7666.5896 -7666.5896 315.28359 315.28359 23984.423 23984.423 754.83904 754.83904 Loop time of 35.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 2.468 ns/day, 9.724 hours/ns, 28.566 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.726 | 34.726 | 34.726 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.45 Other | | 0.01735 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974778 ave 974778 max 974778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974778 Ave neighs/atom = 487.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484901188666, Press = -0.938305437821622 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7585.1232 -7585.1232 -7666.5896 -7666.5896 315.28359 315.28359 23984.423 23984.423 754.83904 754.83904 15000 -7590.7057 -7590.7057 -7669.1168 -7669.1168 303.45881 303.45881 24007.087 24007.087 -1667.3771 -1667.3771 Loop time of 35.1042 on 1 procs for 1000 steps with 2000 atoms Performance: 2.461 ns/day, 9.751 hours/ns, 28.487 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.825 | 34.825 | 34.825 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094655 | 0.094655 | 0.094655 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16696 | 0.16696 | 0.16696 | 0.0 | 0.48 Other | | 0.01749 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975476 ave 975476 max 975476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975476 Ave neighs/atom = 487.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.261988650441, Press = -1.94136120867175 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7590.7057 -7590.7057 -7669.1168 -7669.1168 303.45881 303.45881 24007.087 24007.087 -1667.3771 -1667.3771 16000 -7584.6283 -7584.6283 -7665.5214 -7665.5214 313.06458 313.06458 23980.661 23980.661 1134.7748 1134.7748 Loop time of 37.2124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.322 ns/day, 10.337 hours/ns, 26.873 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.905 | 36.905 | 36.905 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098561 | 0.098561 | 0.098561 | 0.0 | 0.26 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19181 | 0.19181 | 0.19181 | 0.0 | 0.52 Other | | 0.01714 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973376 ave 973376 max 973376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973376 Ave neighs/atom = 486.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.11760145803, Press = -6.6999360931234 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7584.6283 -7584.6283 -7665.5214 -7665.5214 313.06458 313.06458 23980.661 23980.661 1134.7748 1134.7748 17000 -7589.4365 -7589.4365 -7668.6838 -7668.6838 306.69523 306.69523 23977.711 23977.711 818.99354 818.99354 Loop time of 33.8169 on 1 procs for 1000 steps with 2000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.571 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.551 | 33.551 | 33.551 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.43 Other | | 0.01759 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976314 ave 976314 max 976314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976314 Ave neighs/atom = 488.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131373664712, Press = 4.03253662606148 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7589.4365 -7589.4365 -7668.6838 -7668.6838 306.69523 306.69523 23977.711 23977.711 818.99354 818.99354 18000 -7585.0771 -7585.0771 -7664.613 -7664.613 307.8123 307.8123 24023.124 24023.124 -2174.2449 -2174.2449 Loop time of 34.023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.451 hours/ns, 29.392 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.793 | 33.793 | 33.793 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068902 | 0.068902 | 0.068902 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.42 Other | | 0.01796 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975988 ave 975988 max 975988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975988 Ave neighs/atom = 487.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009018704942, Press = -5.02548087883017 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7585.0771 -7585.0771 -7664.613 -7664.613 307.8123 307.8123 24023.124 24023.124 -2174.2449 -2174.2449 19000 -7588.5505 -7588.5505 -7668.387 -7668.387 308.97533 308.97533 23954.74 23954.74 2794.0295 2794.0295 Loop time of 35.1851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.456 ns/day, 9.774 hours/ns, 28.421 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.949 | 34.949 | 34.949 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078823 | 0.078823 | 0.078823 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.38 Other | | 0.02239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972734 ave 972734 max 972734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972734 Ave neighs/atom = 486.367 Neighbor list buildDangerous builds = 0 flag: Temp = 272.72356504145, Press = -1.96029991111605 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7605.506 -7605.506 -7677.9946 -7677.9946 280.53851 280.53851 23980.258 23980.258 -1267.7221 -1267.7221 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 Loop time of 38.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.946 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.191 | 38.191 | 38.191 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088629 | 0.088629 | 0.088629 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24404 | 0.24404 | 0.24404 | 0.0 | 0.63 Other | | 0.01743 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975708 ave 975708 max 975708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975708 Ave neighs/atom = 487.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.672110007141, Press = 1.05271683466302 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 Loop time of 34.7552 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.654 hours/ns, 28.773 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.489 | 34.489 | 34.489 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087238 | 0.087238 | 0.087238 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.46 Other | | 0.01747 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974340 ave 974340 max 974340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974340 Ave neighs/atom = 487.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819022296128, Press = 2.48998367789028 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 Loop time of 36.5189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.383 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.253 | 36.253 | 36.253 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099038 | 0.099038 | 0.099038 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13697 | 0.13697 | 0.13697 | 0.0 | 0.38 Other | | 0.03024 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976300 ave 976300 max 976300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976300 Ave neighs/atom = 488.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910008372574, Press = 4.87557733604413 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 Loop time of 32.2726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.965 hours/ns, 30.986 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.019 | 32.019 | 32.019 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080775 | 0.080775 | 0.080775 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.48 Other | | 0.01705 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978458 ave 978458 max 978458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978458 Ave neighs/atom = 489.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88791137572, Press = 1.57000952391334 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 Loop time of 37.6723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.293 ns/day, 10.465 hours/ns, 26.545 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.394 | 37.394 | 37.394 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0868 | 0.0868 | 0.0868 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.46 Other | | 0.01752 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981928 ave 981928 max 981928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981928 Ave neighs/atom = 490.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976822048844, Press = -2.12994313735901 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 Loop time of 33.6459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.346 hours/ns, 29.721 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.411 | 33.411 | 33.411 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081507 | 0.081507 | 0.081507 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.37 Other | | 0.03032 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977868 ave 977868 max 977868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977868 Ave neighs/atom = 488.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001600406634, Press = -0.258621774362017 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 Loop time of 38.0657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.574 hours/ns, 26.270 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.726 | 37.726 | 37.726 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089087 | 0.089087 | 0.089087 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2067 | 0.2067 | 0.2067 | 0.0 | 0.54 Other | | 0.04392 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976378 ave 976378 max 976378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976378 Ave neighs/atom = 488.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985236800029, Press = 0.677712250886408 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 Loop time of 35.1781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.456 ns/day, 9.772 hours/ns, 28.427 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.934 | 34.934 | 34.934 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096781 | 0.096781 | 0.096781 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.37 Other | | 0.01738 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975986 ave 975986 max 975986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975986 Ave neighs/atom = 487.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117981374525, Press = 1.23447146473378 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 Loop time of 33.6174 on 1 procs for 1000 steps with 2000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.746 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.35 | 33.35 | 33.35 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099682 | 0.099682 | 0.099682 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.45 Other | | 0.01738 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975052 ave 975052 max 975052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975052 Ave neighs/atom = 487.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196452822154, Press = 1.72865996465349 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 Loop time of 30.6849 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.524 hours/ns, 32.589 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 | 30.466 | 30.466 | 30.466 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068488 | 0.068488 | 0.068488 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.43 Other | | 0.01729 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976756 ave 976756 max 976756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976756 Ave neighs/atom = 488.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250236421502, Press = 1.08357495078304 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 Loop time of 32.8491 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.125 hours/ns, 30.442 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.617 | 32.617 | 32.617 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082541 | 0.082541 | 0.082541 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13218 | 0.13218 | 0.13218 | 0.0 | 0.40 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978840 ave 978840 max 978840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978840 Ave neighs/atom = 489.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31871802653, Press = -1.09427586862606 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 Loop time of 36.0501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.397 ns/day, 10.014 hours/ns, 27.739 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.778 | 35.778 | 35.778 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095987 | 0.095987 | 0.095987 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.44 Other | | 0.0178 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978310 ave 978310 max 978310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978310 Ave neighs/atom = 489.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398170942242, Press = -2.85521669479184 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 Loop time of 37.2841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.317 ns/day, 10.357 hours/ns, 26.821 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.98 | 36.98 | 36.98 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087041 | 0.087041 | 0.087041 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19866 | 0.19866 | 0.19866 | 0.0 | 0.53 Other | | 0.0179 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975966 ave 975966 max 975966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975966 Ave neighs/atom = 487.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436501160487, Press = -0.279771938215921 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 Loop time of 39.6381 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.011 hours/ns, 25.228 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.38 | 39.38 | 39.38 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078543 | 0.078543 | 0.078543 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.41 Other | | 0.01762 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974518 ave 974518 max 974518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974518 Ave neighs/atom = 487.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.522718626335, Press = 1.17278558791736 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 Loop time of 39.2303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.202 ns/day, 10.897 hours/ns, 25.491 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.863 | 38.863 | 38.863 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.49 Other | | 0.03745 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975456 ave 975456 max 975456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975456 Ave neighs/atom = 487.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.553251222406, Press = 1.30023831556189 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 Loop time of 37.844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.592 | 37.592 | 37.592 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.31 Other | | 0.03054 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976776 ave 976776 max 976776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976776 Ave neighs/atom = 488.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563645401592, Press = 1.28189546839563 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 Loop time of 35.4272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.841 hours/ns, 28.227 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.132 | 35.132 | 35.132 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1149 | 0.1149 | 0.1149 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14431 | 0.14431 | 0.14431 | 0.0 | 0.41 Other | | 0.03568 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978292 ave 978292 max 978292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978292 Ave neighs/atom = 489.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572792774608, Press = -0.673969161032225 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 Loop time of 32.9622 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.338 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.693 | 32.693 | 32.693 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08127 | 0.08127 | 0.08127 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.48 Other | | 0.03064 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980634 ave 980634 max 980634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980634 Ave neighs/atom = 490.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.564260355193, Press = -2.22564692421841 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 Loop time of 32.233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.954 hours/ns, 31.024 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.963 | 31.963 | 31.963 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083665 | 0.083665 | 0.083665 | 0.0 | 0.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.15586 | 0.15586 | 0.15586 | 0.0 | 0.48 Other | | 0.03084 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976252 ave 976252 max 976252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976252 Ave neighs/atom = 488.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477924618351, Press = -0.668317508509526 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 39000 -7608.5159 -7608.5159 -7676.8071 -7676.8071 264.294 264.294 23984.739 23984.739 -1644.4644 -1644.4644 -2933.2164 Loop time of 34.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.736 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.548 | 34.548 | 34.548 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082168 | 0.082168 | 0.082168 | 0.0 | 0.24 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.44 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976430 ave 976430 max 976430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976430 Ave neighs/atom = 488.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364198892354, Press = 0.461738491135182 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7585.8234 -7585.8234 -7667.6495 -7667.6495 316.67553 316.67553 24028.554 24028.554 -2933.2164 -2933.2164 40000 -7589.2865 -7589.2865 -7671.0352 -7671.0352 316.376 316.376 23986.299 23986.299 -148.10601 -148.10601 Loop time of 33.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.223 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.837 | 32.837 | 32.837 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.40 Other | | 0.01786 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972370 ave 972370 max 972370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972370 Ave neighs/atom = 486.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.339161276195, Press = -3.57430763157867 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7589.2865 -7589.2865 -7671.0352 -7671.0352 316.376 316.376 23986.299 23986.299 -148.10601 -148.10601 41000 -7583.8028 -7583.8028 -7664.5415 -7664.5415 312.46722 312.46722 23978.357 23978.357 1562.2789 1562.2789 Loop time of 37.8279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.435 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.52 | 37.52 | 37.52 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17093 | 0.17093 | 0.17093 | 0.0 | 0.45 Other | | 0.01751 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975284 ave 975284 max 975284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975284 Ave neighs/atom = 487.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.260479153122, Press = 0.74898486724886 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7583.8028 -7583.8028 -7664.5415 -7664.5415 312.46722 312.46722 23978.357 23978.357 1562.2789 1562.2789 42000 -7586.6786 -7586.6786 -7668.4879 -7668.4879 316.61022 316.61022 24008.074 24008.074 -1492.2638 -1492.2638 Loop time of 33.831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.559 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.565 | 33.565 | 33.565 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092877 | 0.092877 | 0.092877 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15545 | 0.15545 | 0.15545 | 0.0 | 0.46 Other | | 0.01733 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975912 ave 975912 max 975912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975912 Ave neighs/atom = 487.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.283005496193, Press = -1.2414964730081 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7586.6786 -7586.6786 -7668.4879 -7668.4879 316.61022 316.61022 24008.074 24008.074 -1492.2638 -1492.2638 43000 -7584.5205 -7584.5205 -7667.5535 -7667.5535 321.3465 321.3465 23973.434 23973.434 1598.5297 1598.5297 Loop time of 37.9299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.364 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.675 | 37.675 | 37.675 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083932 | 0.083932 | 0.083932 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.41 Other | | 0.01728 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974032 ave 974032 max 974032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974032 Ave neighs/atom = 487.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35364022379, Press = -0.937869904863559 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7584.5205 -7584.5205 -7667.5535 -7667.5535 321.3465 321.3465 23973.434 23973.434 1598.5297 1598.5297 44000 -7588.6977 -7588.6977 -7668.0759 -7668.0759 307.20175 307.20175 24000.213 24000.213 -809.26594 -809.26594 Loop time of 34.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.488 ns/day, 9.644 hours/ns, 28.802 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.452 | 34.452 | 34.452 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081173 | 0.081173 | 0.081173 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.44 Other | | 0.0328 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975994 ave 975994 max 975994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975994 Ave neighs/atom = 487.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364585735889, Press = 1.13025747689278 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7588.6977 -7588.6977 -7668.0759 -7668.0759 307.20175 307.20175 24000.213 24000.213 -809.26594 -809.26594 45000 -7587.6855 -7587.6855 -7667.5877 -7667.5877 309.2296 309.2296 24012.5 24012.5 -1740.2637 -1740.2637 Loop time of 36.2734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.076 hours/ns, 27.568 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.02 | 36.02 | 36.02 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091893 | 0.091893 | 0.091893 | 0.0 | 0.25 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.14418 | 0.14418 | 0.14418 | 0.0 | 0.40 Other | | 0.01749 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974282 ave 974282 max 974282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974282 Ave neighs/atom = 487.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.297485864181, Press = -3.15072598868966 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7587.6855 -7587.6855 -7667.5877 -7667.5877 309.2296 309.2296 24012.5 24012.5 -1740.2637 -1740.2637 46000 -7587.6952 -7587.6952 -7669.0622 -7669.0622 314.89886 314.89886 23951.616 23951.616 3042.4756 3042.4756 Loop time of 32.7084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.086 hours/ns, 30.573 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 | 32.446 | 32.446 | 32.446 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.41 Other | | 0.02359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977440 ave 977440 max 977440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977440 Ave neighs/atom = 488.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.997428922874, Press = -0.579237500112358 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7600.6536 -7600.6536 -7675.1832 -7675.1832 288.43714 288.43714 23988.737 23988.737 -1386.0424 -1386.0424 47000 -7596.186 -7596.186 -7672.8057 -7672.8057 296.52609 296.52609 23959.371 23959.371 1495.1084 1495.1084 Loop time of 35.7063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.420 ns/day, 9.918 hours/ns, 28.006 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.418 | 35.418 | 35.418 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081235 | 0.081235 | 0.081235 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19017 | 0.19017 | 0.19017 | 0.0 | 0.53 Other | | 0.0173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975160 ave 975160 max 975160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975160 Ave neighs/atom = 487.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9619968069, Press = -0.993097737419816 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7596.186 -7596.186 -7672.8057 -7672.8057 296.52609 296.52609 23959.371 23959.371 1495.1084 1495.1084 48000 -7602.4302 -7602.4302 -7675.239 -7675.239 281.77756 281.77756 23991.31 23991.31 -1641.166 -1641.166 Loop time of 27.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.964 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.598 | 27.598 | 27.598 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070728 | 0.070728 | 0.070728 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.43 Other | | 0.0178 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977338 ave 977338 max 977338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977338 Ave neighs/atom = 488.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918634540639, Press = -1.74347104456455 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7602.4302 -7602.4302 -7675.239 -7675.239 281.77756 281.77756 23991.31 23991.31 -1641.166 -1641.166 49000 -7596.1736 -7596.1736 -7671.1249 -7671.1249 290.06917 290.06917 23963.326 23963.326 1486.0502 1486.0502 Loop time of 27.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.154 ns/day, 7.609 hours/ns, 36.508 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.159 | 27.159 | 27.159 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082536 | 0.082536 | 0.082536 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.48 Other | | 0.0177 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975448 ave 975448 max 975448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975448 Ave neighs/atom = 487.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872104501893, Press = 0.162171101048412 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7596.1736 -7596.1736 -7671.1249 -7671.1249 290.06917 290.06917 23963.326 23963.326 1486.0502 1486.0502 50000 -7601.4532 -7601.4532 -7675.6795 -7675.6795 287.26375 287.26375 23968.644 23968.644 193.8135 193.8135 Loop time of 27.302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.584 hours/ns, 36.627 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.088 | 27.088 | 27.088 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080724 | 0.080724 | 0.080724 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.43 Other | | 0.01732 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977122 ave 977122 max 977122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977122 Ave neighs/atom = 488.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841961469347, Press = -2.72872861602515 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7601.4532 -7601.4532 -7675.6795 -7675.6795 287.26375 287.26375 23968.644 23968.644 193.8135 193.8135 51000 -7594.9815 -7594.9815 -7671.4867 -7671.4867 296.08286 296.08286 23997.493 23997.493 -1347.8729 -1347.8729 Loop time of 26.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.305 ns/day, 7.262 hours/ns, 38.252 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 | 25.939 | 25.939 | 25.939 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068727 | 0.068727 | 0.068727 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.45 Other | | 0.0173 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976484 ave 976484 max 976484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976484 Ave neighs/atom = 488.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808147604361, Press = 0.390058294003831 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7594.9815 -7594.9815 -7671.4867 -7671.4867 296.08286 296.08286 23997.493 23997.493 -1347.8729 -1347.8729 52000 -7596.9081 -7596.9081 -7673.8118 -7673.8118 297.6253 297.6253 23954.65 23954.65 1759.5563 1759.5563 Loop time of 26.6827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.238 ns/day, 7.412 hours/ns, 37.478 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 | 26.476 | 26.476 | 26.476 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069529 | 0.069529 | 0.069529 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11948 | 0.11948 | 0.11948 | 0.0 | 0.45 Other | | 0.01788 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975010 ave 975010 max 975010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975010 Ave neighs/atom = 487.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803965317926, Press = -1.85251549428974 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7596.9081 -7596.9081 -7673.8118 -7673.8118 297.6253 297.6253 23954.65 23954.65 1759.5563 1759.5563 53000 -7595.2403 -7595.2403 -7672.0201 -7672.0201 297.14546 297.14546 24010.553 24010.553 -2493.6486 -2493.6486 Loop time of 25.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.214 hours/ns, 38.504 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 | 25.769 | 25.769 | 25.769 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067833 | 0.067833 | 0.067833 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11681 | 0.11681 | 0.11681 | 0.0 | 0.45 Other | | 0.01733 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978008 ave 978008 max 978008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978008 Ave neighs/atom = 489.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821772647483, Press = -0.637350685040962 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7595.2403 -7595.2403 -7672.0201 -7672.0201 297.14546 297.14546 24010.553 24010.553 -2493.6486 -2493.6486 54000 -7597.8997 -7597.8997 -7673.6841 -7673.6841 293.29362 293.29362 23950.324 23950.324 2078.3489 2078.3489 Loop time of 26.4321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.269 ns/day, 7.342 hours/ns, 37.833 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.227 | 26.227 | 26.227 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069305 | 0.069305 | 0.069305 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11788 | 0.11788 | 0.11788 | 0.0 | 0.45 Other | | 0.01745 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973002 ave 973002 max 973002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973002 Ave neighs/atom = 486.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823807656695, Press = -0.629816180974259 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7597.8997 -7597.8997 -7673.6841 -7673.6841 293.29362 293.29362 23950.324 23950.324 2078.3489 2078.3489 55000 -7599.0648 -7599.0648 -7673.4268 -7673.4268 287.78862 287.78862 23985.352 23985.352 -801.43614 -801.43614 Loop time of 27.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.017 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.548 | 27.548 | 27.548 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073456 | 0.073456 | 0.073456 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.45 Other | | 0.01902 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978344 ave 978344 max 978344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978344 Ave neighs/atom = 489.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8080155086, Press = -1.35685942720285 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7599.0648 -7599.0648 -7673.4268 -7673.4268 287.78862 287.78862 23985.352 23985.352 -801.43614 -801.43614 56000 -7594.8763 -7594.8763 -7671.9887 -7671.9887 298.43287 298.43287 23978.693 23978.693 8.4236692 8.4236692 Loop time of 27.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.686 hours/ns, 36.140 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.451 | 27.451 | 27.451 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 0.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.12577 | 0.12577 | 0.12577 | 0.0 | 0.45 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975312 ave 975312 max 975312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975312 Ave neighs/atom = 487.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772063681724, Press = -0.604486039195421 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7594.8763 -7594.8763 -7671.9887 -7671.9887 298.43287 298.43287 23978.693 23978.693 8.4236692 8.4236692 57000 -7599.9879 -7599.9879 -7674.4245 -7674.4245 288.07725 288.07725 23968.194 23968.194 336.14684 336.14684 Loop time of 27.4666 on 1 procs for 1000 steps with 2000 atoms Performance: 3.146 ns/day, 7.630 hours/ns, 36.408 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.254 | 27.254 | 27.254 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070747 | 0.070747 | 0.070747 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.45 Other | | 0.01847 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975684 ave 975684 max 975684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975684 Ave neighs/atom = 487.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752803225197, Press = -1.08312276197516 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7599.9879 -7599.9879 -7674.4245 -7674.4245 288.07725 288.07725 23968.194 23968.194 336.14684 336.14684 58000 -7595.7484 -7595.7484 -7669.2159 -7669.2159 284.32679 284.32679 24007.16 24007.16 -1867.5103 -1867.5103 Loop time of 27.5699 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.271 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.359 | 27.359 | 27.359 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070748 | 0.070748 | 0.070748 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.44 Other | | 0.01822 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976660 ave 976660 max 976660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976660 Ave neighs/atom = 488.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.770988992954, Press = -1.058334815111 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7595.7484 -7595.7484 -7669.2159 -7669.2159 284.32679 284.32679 24007.16 24007.16 -1867.5103 -1867.5103 59000 -7593.0627 -7593.0627 -7670.1435 -7670.1435 298.3106 298.3106 23949.511 23949.511 2828.9794 2828.9794 Loop time of 27.7202 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.075 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.508 | 27.508 | 27.508 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071578 | 0.071578 | 0.071578 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.44 Other | | 0.01915 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974178 ave 974178 max 974178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974178 Ave neighs/atom = 487.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793720824393, Press = -0.120442776558466 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7593.0627 -7593.0627 -7670.1435 -7670.1435 298.3106 298.3106 23949.511 23949.511 2828.9794 2828.9794 60000 -7597.6207 -7597.6207 -7672.0849 -7672.0849 288.18435 288.18435 24001.738 24001.738 -1909.8564 -1909.8564 Loop time of 27.8834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.099 ns/day, 7.745 hours/ns, 35.864 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.669 | 27.669 | 27.669 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073318 | 0.073318 | 0.073318 | 0.0 | 0.26 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.44 Other | | 0.0182 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977842 ave 977842 max 977842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977842 Ave neighs/atom = 488.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842419247381, Press = -2.17935021089145 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7597.6207 -7597.6207 -7672.0849 -7672.0849 288.18435 288.18435 24001.738 24001.738 -1909.8564 -1909.8564 61000 -7591.6596 -7591.6596 -7671.0254 -7671.0254 307.15409 307.15409 23983.038 23983.038 -35.439629 -35.439629 Loop time of 26.9597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.205 ns/day, 7.489 hours/ns, 37.092 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.733 | 26.733 | 26.733 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071038 | 0.071038 | 0.071038 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13602 | 0.13602 | 0.13602 | 0.0 | 0.50 Other | | 0.01967 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974028 ave 974028 max 974028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974028 Ave neighs/atom = 487.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893565559056, Press = 0.151903706263453 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7591.6596 -7591.6596 -7671.0254 -7671.0254 307.15409 307.15409 23983.038 23983.038 -35.439629 -35.439629 62000 -7596.2544 -7596.2544 -7670.3802 -7670.3802 286.87455 286.87455 23969.831 23969.831 897.24419 897.24419 Loop time of 27.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.143 ns/day, 7.636 hours/ns, 36.378 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.276 | 27.276 | 27.276 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072354 | 0.072354 | 0.072354 | 0.0 | 0.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.45 Other | | 0.01812 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975912 ave 975912 max 975912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975912 Ave neighs/atom = 487.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918692508936, Press = -1.26188574190484 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7596.2544 -7596.2544 -7670.3802 -7670.3802 286.87455 286.87455 23969.831 23969.831 897.24419 897.24419 63000 -7598.5634 -7598.5634 -7674.1549 -7674.1549 292.54702 292.54702 23981.995 23981.995 -526.77849 -526.77849 Loop time of 27.073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.191 ns/day, 7.520 hours/ns, 36.937 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.86 | 26.86 | 26.86 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073785 | 0.073785 | 0.073785 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.45 Other | | 0.01735 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976226 ave 976226 max 976226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976226 Ave neighs/atom = 488.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930377346758, Press = -0.551693878270602 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7598.5634 -7598.5634 -7674.1549 -7674.1549 292.54702 292.54702 23981.995 23981.995 -526.77849 -526.77849 64000 -7595.6668 -7595.6668 -7672.4087 -7672.4087 296.99918 296.99918 23965.118 23965.118 1146.0284 1146.0284 Loop time of 27.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.153 ns/day, 7.611 hours/ns, 36.495 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.189 | 27.189 | 27.189 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070828 | 0.070828 | 0.070828 | 0.0 | 0.26 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.45 Other | | 0.0179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975718 ave 975718 max 975718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975718 Ave neighs/atom = 487.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913036053068, Press = -0.9200724199023 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7595.6668 -7595.6668 -7672.4087 -7672.4087 296.99918 296.99918 23965.118 23965.118 1146.0284 1146.0284 65000 -7598.3773 -7598.3773 -7673.6018 -7673.6018 291.12662 291.12662 24012.197 24012.197 -3023.5869 -3023.5869 Loop time of 27.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.175 ns/day, 7.560 hours/ns, 36.744 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.007 | 27.007 | 27.007 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069356 | 0.069356 | 0.069356 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.44 Other | | 0.01779 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977188 ave 977188 max 977188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977188 Ave neighs/atom = 488.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918357981651, Press = -0.929172852716557 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3773 -7598.3773 -7673.6018 -7673.6018 291.12662 291.12662 24012.197 24012.197 -3023.5869 -3023.5869 66000 -7596.9221 -7596.9221 -7672.4654 -7672.4654 292.3601 292.3601 23937.664 23937.664 3261.7713 3261.7713 Loop time of 27.5061 on 1 procs for 1000 steps with 2000 atoms Performance: 3.141 ns/day, 7.641 hours/ns, 36.356 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.295 | 27.295 | 27.295 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070396 | 0.070396 | 0.070396 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.44 Other | | 0.01868 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972704 ave 972704 max 972704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972704 Ave neighs/atom = 486.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931510899294, Press = 0.218302670199675 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7596.9221 -7596.9221 -7672.4654 -7672.4654 292.3601 292.3601 23937.664 23937.664 3261.7713 3261.7713 67000 -7595.9501 -7595.9501 -7670.7903 -7670.7903 289.63919 289.63919 23991.36 23991.36 -811.52471 -811.52471 Loop time of 27.8292 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.730 hours/ns, 35.934 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.614 | 27.614 | 27.614 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072171 | 0.072171 | 0.072171 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.45 Other | | 0.01806 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979320 ave 979320 max 979320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979320 Ave neighs/atom = 489.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905275903736, Press = -1.74779424499272 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7595.9501 -7595.9501 -7670.7903 -7670.7903 289.63919 289.63919 23991.36 23991.36 -811.52471 -811.52471 68000 -7596.8683 -7596.8683 -7672.8811 -7672.8811 294.17768 294.17768 23987.152 23987.152 -723.18661 -723.18661 Loop time of 27.2139 on 1 procs for 1000 steps with 2000 atoms Performance: 3.175 ns/day, 7.559 hours/ns, 36.746 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.007 | 27.007 | 27.007 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069516 | 0.069516 | 0.069516 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.44 Other | | 0.01839 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975406 ave 975406 max 975406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975406 Ave neighs/atom = 487.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910859256083, Press = -0.217116164216213 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7596.8683 -7596.8683 -7672.8811 -7672.8811 294.17768 294.17768 23987.152 23987.152 -723.18661 -723.18661 69000 -7594.5663 -7594.5663 -7671.1582 -7671.1582 296.41874 296.41874 23973.089 23973.089 666.11069 666.11069 Loop time of 28.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.076 ns/day, 7.801 hours/ns, 35.607 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.866 | 27.866 | 27.866 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071081 | 0.071081 | 0.071081 | 0.0 | 0.25 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.46 Other | | 0.01836 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976112 ave 976112 max 976112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976112 Ave neighs/atom = 488.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958972992644, Press = -1.17742758951856 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.5663 -7594.5663 -7671.1582 -7671.1582 296.41874 296.41874 23973.089 23973.089 666.11069 666.11069 70000 -7598.819 -7598.819 -7673.0621 -7673.0621 287.32842 287.32842 23984.854 23984.854 -738.70742 -738.70742 Loop time of 27.4497 on 1 procs for 1000 steps with 2000 atoms Performance: 3.148 ns/day, 7.625 hours/ns, 36.430 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.233 | 27.233 | 27.233 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070936 | 0.070936 | 0.070936 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.46 Other | | 0.01807 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975810 ave 975810 max 975810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975810 Ave neighs/atom = 487.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967150558652, Press = -0.741714631271435 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7598.819 -7598.819 -7673.0621 -7673.0621 287.32842 287.32842 23984.854 23984.854 -738.70742 -738.70742 71000 -7597.0636 -7597.0636 -7672.92 -7672.92 293.57225 293.57225 23978.769 23978.769 -56.00086 -56.00086 Loop time of 28.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.815 hours/ns, 35.542 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.92 | 27.92 | 27.92 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072407 | 0.072407 | 0.072407 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.44 Other | | 0.018 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975856 ave 975856 max 975856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975856 Ave neighs/atom = 487.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995059736395, Press = -0.650590959108153 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7597.0636 -7597.0636 -7672.92 -7672.92 293.57225 293.57225 23978.769 23978.769 -56.00086 -56.00086 72000 -7598.5153 -7598.5153 -7673.4114 -7673.4114 289.8554 289.8554 23966.928 23966.928 694.42633 694.42633 Loop time of 27.744 on 1 procs for 1000 steps with 2000 atoms Performance: 3.114 ns/day, 7.707 hours/ns, 36.044 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.53 | 27.53 | 27.53 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071311 | 0.071311 | 0.071311 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.45 Other | | 0.01831 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976216 ave 976216 max 976216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976216 Ave neighs/atom = 488.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029062844566, Press = -0.796410993800759 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.5153 -7598.5153 -7673.4114 -7673.4114 289.8554 289.8554 23966.928 23966.928 694.42633 694.42633 73000 -7596.6098 -7596.6098 -7672.101 -7672.101 292.15878 292.15878 23989.893 23989.893 -830.61539 -830.61539 Loop time of 27.7958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.977 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.578 | 27.578 | 27.578 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074134 | 0.074134 | 0.074134 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.45 Other | | 0.01816 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977008 ave 977008 max 977008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977008 Ave neighs/atom = 488.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044816676719, Press = -0.730566206553591 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7596.6098 -7596.6098 -7672.101 -7672.101 292.15878 292.15878 23989.893 23989.893 -830.61539 -830.61539 74000 -7598.7651 -7598.7651 -7674.1313 -7674.1313 291.67519 291.67519 23949.695 23949.695 2004.3623 2004.3623 Loop time of 27.9052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.096 ns/day, 7.751 hours/ns, 35.836 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.692 | 27.692 | 27.692 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071748 | 0.071748 | 0.071748 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.44 Other | | 0.01928 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975176 ave 975176 max 975176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975176 Ave neighs/atom = 487.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041016516573, Press = -0.509737238020526 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7598.7651 -7598.7651 -7674.1313 -7674.1313 291.67519 291.67519 23949.695 23949.695 2004.3623 2004.3623 75000 -7595.3095 -7595.3095 -7672.2851 -7672.2851 297.90367 297.90367 24009.719 24009.719 -2451.5567 -2451.5567 Loop time of 27.5734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.659 hours/ns, 36.267 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.362 | 27.362 | 27.362 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072714 | 0.072714 | 0.072714 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.44 Other | | 0.01804 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978706 ave 978706 max 978706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978706 Ave neighs/atom = 489.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024336123712, Press = -1.80455439392353 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7595.3095 -7595.3095 -7672.2851 -7672.2851 297.90367 297.90367 24009.719 24009.719 -2451.5567 -2451.5567 76000 -7594.1082 -7594.1082 -7671.7263 -7671.7263 300.39009 300.39009 23981.94 23981.94 -171.71268 -171.71268 Loop time of 27.3591 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.600 hours/ns, 36.551 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.147 | 27.147 | 27.147 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070777 | 0.070777 | 0.070777 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.45 Other | | 0.0179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972778 ave 972778 max 972778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972778 Ave neighs/atom = 486.389 Neighbor list builds = 0 Dangerous builds = 0 23977.929376796 LAMMPS calculation completed