LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000466824 secs Initial system volume: 47241.6308279092 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47241.631 47241.631 3426.1478 3426.1478 1000 -13843.385 -13843.385 -14001.663 -14001.663 306.19921 306.19921 48019.908 48019.908 -2254.9691 -2254.9691 Loop time of 20.958 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.822 hours/ns, 47.714 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.335 | 20.335 | 20.335 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059854 | 0.059854 | 0.059854 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.52273 | 0.52273 | 0.52273 | 0.0 | 2.49 Other | | 0.04019 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13843.385 -13843.385 -14001.663 -14001.663 306.19921 306.19921 48019.908 48019.908 -2254.9691 -2254.9691 2000 -13857.453 -13857.453 -14007.337 -14007.337 289.95957 289.95957 47880.948 47880.948 917.13663 917.13663 Loop time of 23.457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.631 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.802 | 22.802 | 22.802 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46461 | 0.46461 | 0.46461 | 0.0 | 1.98 Other | | 0.06021 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 517900 ave 517900 max 517900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517900 Ave neighs/atom = 129.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13857.453 -13857.453 -14007.337 -14007.337 289.95957 289.95957 47880.948 47880.948 917.13663 917.13663 3000 -13848.459 -13848.459 -13998.234 -13998.234 289.74938 289.74938 47914.02 47914.02 894.02223 894.02223 Loop time of 22.127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.905 ns/day, 6.146 hours/ns, 45.194 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.673 | 21.673 | 21.673 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099993 | 0.099993 | 0.099993 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33388 | 0.33388 | 0.33388 | 0.0 | 1.51 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 520778 ave 520778 max 520778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520778 Ave neighs/atom = 130.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13848.459 -13848.459 -13998.234 -13998.234 289.74938 289.74938 47914.02 47914.02 894.02223 894.02223 4000 -13857.784 -13857.784 -14004.902 -14004.902 284.60903 284.60903 47926.366 47926.366 -200.07236 -200.07236 Loop time of 22.4291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.852 ns/day, 6.230 hours/ns, 44.585 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.963 | 21.963 | 21.963 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099602 | 0.099602 | 0.099602 | 0.0 | 0.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.30631 | 0.30631 | 0.30631 | 0.0 | 1.37 Other | | 0.06002 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 518596 ave 518596 max 518596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518596 Ave neighs/atom = 129.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13857.784 -13857.784 -14004.902 -14004.902 284.60903 284.60903 47926.366 47926.366 -200.07236 -200.07236 5000 -13848 -13848 -14003.385 -14003.385 300.6045 300.6045 47914.494 47914.494 442.70512 442.70512 Loop time of 22.3463 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.207 hours/ns, 44.750 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.894 | 21.894 | 21.894 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039835 | 0.039835 | 0.039835 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3531 | 0.3531 | 0.3531 | 0.0 | 1.58 Other | | 0.05976 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 519416 ave 519416 max 519416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519416 Ave neighs/atom = 129.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.8779308161, Press = 2.61125160989479 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13848 -13848 -14003.385 -14003.385 300.6045 300.6045 47914.494 47914.494 442.70512 442.70512 6000 -13856.323 -13856.323 -14007.983 -14007.983 293.39667 293.39667 47927.966 47927.966 -438.62103 -438.62103 Loop time of 22.2556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.932 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.694 | 21.694 | 21.694 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39119 | 0.39119 | 0.39119 | 0.0 | 1.76 Other | | 0.07021 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 519368 ave 519368 max 519368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519368 Ave neighs/atom = 129.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.320858797826, Press = 3.24095350709095 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13856.323 -13856.323 -14007.983 -14007.983 293.39667 293.39667 47927.966 47927.966 -438.62103 -438.62103 7000 -13850.495 -13850.495 -14000.371 -14000.371 289.94613 289.94613 47907.948 47907.948 749.59674 749.59674 Loop time of 23.5119 on 1 procs for 1000 steps with 4000 atoms Performance: 3.675 ns/day, 6.531 hours/ns, 42.532 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.973 | 22.973 | 22.973 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079929 | 0.079929 | 0.079929 | 0.0 | 0.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39816 | 0.39816 | 0.39816 | 0.0 | 1.69 Other | | 0.06031 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: hs: 524210 ave 524210 max 524210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524210 Ave neighs/atom = 131.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.290993372352, Press = -14.3759453100277 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13894.436 -13894.436 -14023.02 -14023.02 248.75536 248.75536 47866.337 47866.337 -815.80215 -815.80215 8000 -13895.314 -13895.314 -14026.261 -14026.261 253.32478 253.32478 47912.832 47912.832 -2416.9061 -2416.9061 Loop time of 21.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.667 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.209 | 21.209 | 21.209 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44791 | 0.44791 | 0.44791 | 0.0 | 2.05 Other | | 0.08008 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522816 ave 522816 max 522816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522816 Ave neighs/atom = 130.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.254751361207, Press = 1.86211545498063 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13895.314 -13895.314 -14026.261 -14026.261 253.32478 253.32478 47912.832 47912.832 -2416.9061 -2416.9061 9000 -13894.673 -13894.673 -14026.199 -14026.199 254.44572 254.44572 47835.855 47835.855 -224.93642 -224.93642 Loop time of 22.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.122 hours/ns, 45.371 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.492 | 21.492 | 21.492 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080139 | 0.080139 | 0.080139 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42845 | 0.42845 | 0.42845 | 0.0 | 1.94 Other | | 0.04003 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522470 ave 522470 max 522470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522470 Ave neighs/atom = 130.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412583606815, Press = 6.00890507960873 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13894.673 -13894.673 -14026.199 -14026.199 254.44572 254.44572 47835.855 47835.855 -224.93642 -224.93642 10000 -13895.522 -13895.522 -14026.151 -14026.151 252.7099 252.7099 47820.937 47820.937 191.82354 191.82354 Loop time of 20.9206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.800 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.413 | 20.413 | 20.413 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040265 | 0.040265 | 0.040265 | 0.0 | 0.19 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.4475 | 0.4475 | 0.4475 | 0.0 | 2.14 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523642 ave 523642 max 523642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523642 Ave neighs/atom = 130.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.340758018784, Press = 0.928976171919365 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13895.522 -13895.522 -14026.151 -14026.151 252.7099 252.7099 47820.937 47820.937 191.82354 191.82354 11000 -13894.379 -13894.379 -14027.566 -14027.566 257.6584 257.6584 47831.598 47831.598 -193.31786 -193.31786 Loop time of 21.8548 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.757 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30357 | 0.30357 | 0.30357 | 0.0 | 1.39 Other | | 0.01999 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523976 ave 523976 max 523976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523976 Ave neighs/atom = 130.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146632647286, Press = -1.95287292978414 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13894.379 -13894.379 -14027.566 -14027.566 257.6584 257.6584 47831.598 47831.598 -193.31786 -193.31786 12000 -13891.942 -13891.942 -14024.755 -14024.755 256.93706 256.93706 47852.221 47852.221 -491.2574 -491.2574 Loop time of 22.3529 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.209 hours/ns, 44.737 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080108 | 0.080108 | 0.080108 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4679 | 0.4679 | 0.4679 | 0.0 | 2.09 Other | | 0.02006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 524538 ave 524538 max 524538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524538 Ave neighs/atom = 131.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.218309427732, Press = -3.87802364516085 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13891.942 -13891.942 -14024.755 -14024.755 256.93706 256.93706 47852.221 47852.221 -491.2574 -491.2574 13000 -13896.263 -13896.263 -14024.232 -14024.232 247.56502 247.56502 47865.38 47865.38 -920.87809 -920.87809 Loop time of 20.3482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.652 hours/ns, 49.144 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.873 | 19.873 | 19.873 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061332 | 0.061332 | 0.061332 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37348 | 0.37348 | 0.37348 | 0.0 | 1.84 Other | | 0.04032 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523038 ave 523038 max 523038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523038 Ave neighs/atom = 130.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279021842976, Press = -1.00035469622978 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13896.263 -13896.263 -14024.232 -14024.232 247.56502 247.56502 47865.38 47865.38 -920.87809 -920.87809 14000 -13896.047 -13896.047 -14026.078 -14026.078 251.55332 251.55332 47840.982 47840.982 -425.29114 -425.29114 Loop time of 19.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.095 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.047 | 19.047 | 19.047 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081125 | 0.081125 | 0.081125 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42242 | 0.42242 | 0.42242 | 0.0 | 2.16 Other | | 0.02021 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523198 ave 523198 max 523198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523198 Ave neighs/atom = 130.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057044501783, Press = 2.84304340464844 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13896.047 -13896.047 -14026.078 -14026.078 251.55332 251.55332 47840.982 47840.982 -425.29114 -425.29114 15000 -13897.878 -13897.878 -14027.413 -14027.413 250.59356 250.59356 47799.246 47799.246 597.50148 597.50148 Loop time of 20.2264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.272 ns/day, 5.618 hours/ns, 49.440 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.668 | 19.668 | 19.668 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43763 | 0.43763 | 0.43763 | 0.0 | 2.16 Other | | 0.02005 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523362 ave 523362 max 523362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523362 Ave neighs/atom = 130.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970192475253, Press = 3.24416625756691 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13897.878 -13897.878 -14027.413 -14027.413 250.59356 250.59356 47799.246 47799.246 597.50148 597.50148 16000 -13893.234 -13893.234 -14024.816 -14024.816 254.55549 254.55549 47793.099 47793.099 1118.0673 1118.0673 Loop time of 19.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.482 ns/day, 5.354 hours/ns, 51.879 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070161 | 0.070161 | 0.070161 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31537 | 0.31537 | 0.31537 | 0.0 | 1.64 Other | | 0.03998 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 524000 ave 524000 max 524000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524000 Ave neighs/atom = 131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987317704792, Press = 0.825861190435754 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13893.234 -13893.234 -14024.816 -14024.816 254.55549 254.55549 47793.099 47793.099 1118.0673 1118.0673 17000 -13895.114 -13895.114 -14026.387 -14026.387 253.95678 253.95678 47776.711 47776.711 1428.6667 1428.6667 Loop time of 18.9449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.785 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090378 | 0.090378 | 0.090378 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44059 | 0.44059 | 0.44059 | 0.0 | 2.33 Other | | 0.09074 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 523476 ave 523476 max 523476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523476 Ave neighs/atom = 130.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.008301617406, Press = -0.411537339837551 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13895.114 -13895.114 -14026.387 -14026.387 253.95678 253.95678 47776.711 47776.711 1428.6667 1428.6667 18000 -13890.848 -13890.848 -14022.884 -14022.884 255.43265 255.43265 47788.86 47788.86 1440.0197 1440.0197 Loop time of 19.3914 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.387 hours/ns, 51.569 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.841 | 18.841 | 18.841 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060588 | 0.060588 | 0.060588 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38915 | 0.38915 | 0.38915 | 0.0 | 2.01 Other | | 0.1003 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523840 ave 523840 max 523840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523840 Ave neighs/atom = 130.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162736995228, Press = -2.59779385438201 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13890.848 -13890.848 -14022.884 -14022.884 255.43265 255.43265 47788.86 47788.86 1440.0197 1440.0197 19000 -13892.761 -13892.761 -14024.588 -14024.588 255.02848 255.02848 47795.36 47795.36 1107.2781 1107.2781 Loop time of 19.1958 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.095 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.688 | 18.688 | 18.688 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34972 | 0.34972 | 0.34972 | 0.0 | 1.82 Other | | 0.05825 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523328 ave 523328 max 523328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523328 Ave neighs/atom = 130.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180063583411, Press = -5.67155932203347 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13892.761 -13892.761 -14024.588 -14024.588 255.02848 255.02848 47795.36 47795.36 1107.2781 1107.2781 20000 -13895.889 -13895.889 -14025.997 -14025.997 251.70297 251.70297 47834.46 47834.46 -189.82726 -189.82726 Loop time of 17.959 on 1 procs for 1000 steps with 4000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.683 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.522 | 17.522 | 17.522 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080183 | 0.080183 | 0.080183 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27636 | 0.27636 | 0.27636 | 0.0 | 1.54 Other | | 0.0802 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 524186 ave 524186 max 524186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524186 Ave neighs/atom = 131.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175949262081, Press = -2.83173984976142 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13895.889 -13895.889 -14025.997 -14025.997 251.70297 251.70297 47834.46 47834.46 -189.82726 -189.82726 21000 -13892.501 -13892.501 -14024.728 -14024.728 255.80322 255.80322 47856.02 47856.02 -608.54073 -608.54073 Loop time of 19.5355 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.427 hours/ns, 51.189 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.049 | 19.049 | 19.049 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059916 | 0.059916 | 0.059916 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40633 | 0.40633 | 0.40633 | 0.0 | 2.08 Other | | 0.02017 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523630 ave 523630 max 523630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523630 Ave neighs/atom = 130.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26496332311, Press = -1.59591635618839 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13892.501 -13892.501 -14024.728 -14024.728 255.80322 255.80322 47856.02 47856.02 -608.54073 -608.54073 22000 -13895.426 -13895.426 -14026.869 -14026.869 254.28587 254.28587 47861.578 47861.578 -1032.8603 -1032.8603 Loop time of 19.6589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.867 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05987 | 0.05987 | 0.05987 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31717 | 0.31717 | 0.31717 | 0.0 | 1.61 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523042 ave 523042 max 523042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523042 Ave neighs/atom = 130.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.30268231409, Press = -1.20404614191317 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13895.426 -13895.426 -14026.869 -14026.869 254.28587 254.28587 47861.578 47861.578 -1032.8603 -1032.8603 23000 -13895.298 -13895.298 -14024.014 -14024.014 249.01142 249.01142 47896.668 47896.668 -1720.8526 -1720.8526 Loop time of 19.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.376 ns/day, 5.485 hours/ns, 50.646 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060262 | 0.060262 | 0.060262 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35784 | 0.35784 | 0.35784 | 0.0 | 1.81 Other | | 0.02004 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 523440 ave 523440 max 523440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523440 Ave neighs/atom = 130.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.304879195136, Press = 0.206439512574228 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13895.298 -13895.298 -14024.014 -14024.014 249.01142 249.01142 47896.668 47896.668 -1720.8526 -1720.8526 24000 -13894.304 -13894.304 -14024.318 -14024.318 251.52046 251.52046 47874.369 47874.369 -1162.092 -1162.092 Loop time of 19.555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.138 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.946 | 18.946 | 18.946 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040035 | 0.040035 | 0.040035 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52915 | 0.52915 | 0.52915 | 0.0 | 2.71 Other | | 0.04003 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521602 ave 521602 max 521602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521602 Ave neighs/atom = 130.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333097922093, Press = -3.15698454686646 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13881.789 -13881.789 -14018.953 -14018.953 265.35301 265.35301 47942.114 47942.114 -2345.9067 -2345.9067 25000 -13872.706 -13872.706 -14013.814 -14013.814 272.9839 272.9839 47875.846 47875.846 133.34717 133.34717 Loop time of 18.5478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.152 hours/ns, 53.915 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.071 | 18.071 | 18.071 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079376 | 0.079376 | 0.079376 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35721 | 0.35721 | 0.35721 | 0.0 | 1.93 Other | | 0.03978 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521416 ave 521416 max 521416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521416 Ave neighs/atom = 130.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.267767120736, Press = 3.10248921237847 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13872.706 -13872.706 -14013.814 -14013.814 272.9839 272.9839 47875.846 47875.846 133.34717 133.34717 26000 -13875.812 -13875.812 -14015.219 -14015.219 269.69316 269.69316 47832.286 47832.286 1213.4254 1213.4254 Loop time of 19.2874 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.358 hours/ns, 51.847 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.791 | 18.791 | 18.791 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099734 | 0.099734 | 0.099734 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33688 | 0.33688 | 0.33688 | 0.0 | 1.75 Other | | 0.05989 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521312 ave 521312 max 521312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521312 Ave neighs/atom = 130.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.300090941123, Press = -1.10205145502839 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13875.812 -13875.812 -14015.219 -14015.219 269.69316 269.69316 47832.286 47832.286 1213.4254 1213.4254 27000 -13874.228 -13874.228 -14014.875 -14014.875 272.09136 272.09136 47910.526 47910.526 -944.14907 -944.14907 Loop time of 17.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.886 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.438 | 17.438 | 17.438 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079465 | 0.079465 | 0.079465 | 0.0 | 0.44 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.33639 | 0.33639 | 0.33639 | 0.0 | 1.88 Other | | 0.03964 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522338 ave 522338 max 522338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522338 Ave neighs/atom = 130.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359129402009, Press = -0.261563011222515 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13874.228 -13874.228 -14014.875 -14014.875 272.09136 272.09136 47910.526 47910.526 -944.14907 -944.14907 28000 -13875.765 -13875.765 -14018.104 -14018.104 275.36444 275.36444 47867.29 47867.29 -11.616861 -11.616861 Loop time of 17.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.987 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.394 | 17.394 | 17.394 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059667 | 0.059667 | 0.059667 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34742 | 0.34742 | 0.34742 | 0.0 | 1.95 Other | | 0.05987 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521336 ave 521336 max 521336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521336 Ave neighs/atom = 130.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395357309966, Press = 1.27626541115689 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13875.765 -13875.765 -14018.104 -14018.104 275.36444 275.36444 47867.29 47867.29 -11.616861 -11.616861 29000 -13871.139 -13871.139 -14014.696 -14014.696 277.71979 277.71979 47839.306 47839.306 1108.5018 1108.5018 Loop time of 17.7741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.262 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.339 | 17.339 | 17.339 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05908 | 0.05908 | 0.05908 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33615 | 0.33615 | 0.33615 | 0.0 | 1.89 Other | | 0.03957 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522398 ave 522398 max 522398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522398 Ave neighs/atom = 130.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.364533769724, Press = -1.36371520637791 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13871.139 -13871.139 -14014.696 -14014.696 277.71979 277.71979 47839.306 47839.306 1108.5018 1108.5018 30000 -13872.175 -13872.175 -14015.095 -14015.095 276.48847 276.48847 47966.81 47966.81 -2528.204 -2528.204 Loop time of 18.1337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.765 ns/day, 5.037 hours/ns, 55.146 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.61 | 17.61 | 17.61 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.55 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36383 | 0.36383 | 0.36383 | 0.0 | 2.01 Other | | 0.06018 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522042 ave 522042 max 522042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522042 Ave neighs/atom = 130.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372051275325, Press = 0.811201928702945 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13872.175 -13872.175 -14015.095 -14015.095 276.48847 276.48847 47966.81 47966.81 -2528.204 -2528.204 31000 -13874.957 -13874.957 -14018.605 -14018.605 277.89604 277.89604 47837.906 47837.906 795.31914 795.31914 Loop time of 18.029 on 1 procs for 1000 steps with 4000 atoms Performance: 4.792 ns/day, 5.008 hours/ns, 55.466 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.572 | 17.572 | 17.572 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25738 | 0.25738 | 0.25738 | 0.0 | 1.43 Other | | 0.05981 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 520248 ave 520248 max 520248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520248 Ave neighs/atom = 130.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42321110943, Press = 1.46657417084163 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13874.957 -13874.957 -14018.605 -14018.605 277.89604 277.89604 47837.906 47837.906 795.31914 795.31914 32000 -13873.029 -13873.029 -14013.967 -14013.967 272.65498 272.65498 47872.696 47872.696 197.41215 197.41215 Loop time of 18.7537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.323 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.295 | 18.295 | 18.295 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07997 | 0.07997 | 0.07997 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33867 | 0.33867 | 0.33867 | 0.0 | 1.81 Other | | 0.03991 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522828 ave 522828 max 522828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522828 Ave neighs/atom = 130.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357399349403, Press = -1.02887830336075 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13873.029 -13873.029 -14013.967 -14013.967 272.65498 272.65498 47872.696 47872.696 197.41215 197.41215 33000 -13874.304 -13874.304 -14013.888 -14013.888 270.03518 270.03518 47913.739 47913.739 -936.57682 -936.57682 Loop time of 21.2015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.075 ns/day, 5.889 hours/ns, 47.166 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.613 | 20.613 | 20.613 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099391 | 0.099391 | 0.099391 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40158 | 0.40158 | 0.40158 | 0.0 | 1.89 Other | | 0.08765 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521352 ave 521352 max 521352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521352 Ave neighs/atom = 130.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358615477032, Press = 0.774987844036086 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13874.304 -13874.304 -14013.888 -14013.888 270.03518 270.03518 47913.739 47913.739 -936.57682 -936.57682 34000 -13874.726 -13874.726 -14016.506 -14016.506 274.28376 274.28376 47844.796 47844.796 747.26519 747.26519 Loop time of 20.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.820 hours/ns, 47.726 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.376 | 20.376 | 20.376 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099766 | 0.099766 | 0.099766 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4571 | 0.4571 | 0.4571 | 0.0 | 2.18 Other | | 0.01988 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521116 ave 521116 max 521116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521116 Ave neighs/atom = 130.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341378264259, Press = 1.15649821061226 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13874.726 -13874.726 -14016.506 -14016.506 274.28376 274.28376 47844.796 47844.796 747.26519 747.26519 35000 -13879.701 -13879.701 -14018.109 -14018.109 267.76109 267.76109 47863.042 47863.042 -17.246042 -17.246042 Loop time of 20.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.140 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.904 | 19.904 | 19.904 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089561 | 0.089561 | 0.089561 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31671 | 0.31671 | 0.31671 | 0.0 | 1.56 Other | | 0.03999 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 522378 ave 522378 max 522378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522378 Ave neighs/atom = 130.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328079803306, Press = -0.358705777591179 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13879.701 -13879.701 -14018.109 -14018.109 267.76109 267.76109 47863.042 47863.042 -17.246042 -17.246042 36000 -13875.272 -13875.272 -14014.985 -14014.985 270.28514 270.28514 47873.52 47873.52 72.15794 72.15794 Loop time of 20.0087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.978 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079603 | 0.079603 | 0.079603 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42797 | 0.42797 | 0.42797 | 0.0 | 2.14 Other | | 0.0199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521910 ave 521910 max 521910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521910 Ave neighs/atom = 130.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257058632977, Press = 1.96992889885235 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13875.272 -13875.272 -14014.985 -14014.985 270.28514 270.28514 47873.52 47873.52 72.15794 72.15794 37000 -13878.621 -13878.621 -14018.462 -14018.462 270.53151 270.53151 47798.118 47798.118 1843.3929 1843.3929 Loop time of 18.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.670 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29704 | 0.29704 | 0.29704 | 0.0 | 1.56 Other | | 0.02 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521730 ave 521730 max 521730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521730 Ave neighs/atom = 130.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253896550493, Press = -0.822862911709618 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13878.621 -13878.621 -14018.462 -14018.462 270.53151 270.53151 47798.118 47798.118 1843.3929 1843.3929 38000 -13875.104 -13875.104 -14015.203 -14015.203 271.03044 271.03044 47908.15 47908.15 -942.49024 -942.49024 Loop time of 19.6061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.004 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.156 | 19.156 | 19.156 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059637 | 0.059637 | 0.059637 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32031 | 0.32031 | 0.32031 | 0.0 | 1.63 Other | | 0.06998 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522900 ave 522900 max 522900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522900 Ave neighs/atom = 130.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19232379094, Press = -0.207756095524015 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13875.104 -13875.104 -14015.203 -14015.203 271.03044 271.03044 47908.15 47908.15 -942.49024 -942.49024 39000 -13873.096 -13873.096 -14014.729 -14014.729 273.99963 273.99963 47859.665 47859.665 502.09025 502.09025 Loop time of 19.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.245 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.305 | 19.305 | 19.305 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43743 | 0.43743 | 0.43743 | 0.0 | 2.20 Other | | 0.0398 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 520916 ave 520916 max 520916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520916 Ave neighs/atom = 130.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187009132608, Press = 0.79655049425679 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13873.096 -13873.096 -14014.729 -14014.729 273.99963 273.99963 47859.665 47859.665 502.09025 502.09025 40000 -13877.639 -13877.639 -14017.735 -14017.735 271.02675 271.02675 47862.592 47862.592 127.01602 127.01602 Loop time of 19.618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.973 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.13 | 19.13 | 19.13 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099748 | 0.099748 | 0.099748 | 0.0 | 0.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 1.78 Other | | 0.04002 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 521626 ave 521626 max 521626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521626 Ave neighs/atom = 130.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141990606361, Press = -0.421875973579043 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13877.639 -13877.639 -14017.735 -14017.735 271.02675 271.02675 47862.592 47862.592 127.01602 127.01602 41000 -13878.537 -13878.537 -14017.522 -14017.522 268.87548 268.87548 47889.289 47889.289 -673.55675 -673.55675 Loop time of 19.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.612 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.301 | 19.301 | 19.301 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079544 | 0.079544 | 0.079544 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34779 | 0.34779 | 0.34779 | 0.0 | 1.76 Other | | 0.0297 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516030 ave 516030 max 516030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516030 Ave neighs/atom = 129.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.707917604381, Press = 1.28258218491894 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13809.736 -13809.736 -13981.486 -13981.486 332.26193 332.26193 48002.89 48002.89 586.05034 586.05034 42000 -13805.77 -13805.77 -13979.47 -13979.47 336.0354 336.0354 48038.254 48038.254 -147.60365 -147.60365 Loop time of 19.8044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.494 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099824 | 0.099824 | 0.099824 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27772 | 0.27772 | 0.27772 | 0.0 | 1.40 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515342 ave 515342 max 515342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515342 Ave neighs/atom = 128.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.684616046655, Press = 1.86176769388139 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13805.77 -13805.77 -13979.47 -13979.47 336.0354 336.0354 48038.254 48038.254 -147.60365 -147.60365 43000 -13814.716 -13814.716 -13985.397 -13985.397 330.1933 330.1933 48090.297 48090.297 -2267.5665 -2267.5665 Loop time of 18.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.250 hours/ns, 52.911 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28816 | 0.28816 | 0.28816 | 0.0 | 1.52 Other | | 0.07997 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514638 ave 514638 max 514638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514638 Ave neighs/atom = 128.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.672615372047, Press = 2.32623029455577 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13814.716 -13814.716 -13985.397 -13985.397 330.1933 330.1933 48090.297 48090.297 -2267.5665 -2267.5665 44000 -13804.024 -13804.024 -13981.381 -13981.381 343.10941 343.10941 48107.36 48107.36 -2256.4016 -2256.4016 Loop time of 20.1937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.520 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.628 | 19.628 | 19.628 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40612 | 0.40612 | 0.40612 | 0.0 | 2.01 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514470 ave 514470 max 514470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514470 Ave neighs/atom = 128.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658141646217, Press = 0.638618414680117 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13804.024 -13804.024 -13981.381 -13981.381 343.10941 343.10941 48107.36 48107.36 -2256.4016 -2256.4016 45000 -13811.635 -13811.635 -13981.35 -13981.35 328.32445 328.32445 48050.3 48050.3 -820.72777 -820.72777 Loop time of 19.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.404 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.608 | 18.608 | 18.608 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079904 | 0.079904 | 0.079904 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34615 | 0.34615 | 0.34615 | 0.0 | 1.81 Other | | 0.04838 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 513808 ave 513808 max 513808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513808 Ave neighs/atom = 128.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645516794819, Press = -0.202108446150007 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13811.635 -13811.635 -13981.35 -13981.35 328.32445 328.32445 48050.3 48050.3 -820.72777 -820.72777 46000 -13807.356 -13807.356 -13979.817 -13979.817 333.63737 333.63737 48015.976 48015.976 425.06221 425.06221 Loop time of 18.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.097 hours/ns, 54.496 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.956 | 17.956 | 17.956 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32658 | 0.32658 | 0.32658 | 0.0 | 1.78 Other | | 0.02769 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514494 ave 514494 max 514494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514494 Ave neighs/atom = 128.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.579755811718, Press = -0.556891318135779 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13807.356 -13807.356 -13979.817 -13979.817 333.63737 333.63737 48015.976 48015.976 425.06221 425.06221 47000 -13812.634 -13812.634 -13984.002 -13984.002 331.52368 331.52368 47981.718 47981.718 868.49437 868.49437 Loop time of 17.6532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.894 ns/day, 4.904 hours/ns, 56.647 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34656 | 0.34656 | 0.34656 | 0.0 | 1.96 Other | | 0.03967 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515414 ave 515414 max 515414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515414 Ave neighs/atom = 128.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.540654099984, Press = -0.131187537651052 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13812.634 -13812.634 -13984.002 -13984.002 331.52368 331.52368 47981.718 47981.718 868.49437 868.49437 48000 -13809.773 -13809.773 -13982.863 -13982.863 334.8543 334.8543 47917.355 47917.355 2823.9297 2823.9297 Loop time of 18.4927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.076 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.048 | 18.048 | 18.048 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059847 | 0.059847 | 0.059847 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3654 | 0.3654 | 0.3654 | 0.0 | 1.98 Other | | 0.01969 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515990 ave 515990 max 515990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515990 Ave neighs/atom = 128.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512740129995, Press = 0.275033216121729 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13809.773 -13809.773 -13982.863 -13982.863 334.8543 334.8543 47917.355 47917.355 2823.9297 2823.9297 49000 -13811.925 -13811.925 -13982.536 -13982.536 330.05909 330.05909 47919.259 47919.259 2816.4863 2816.4863 Loop time of 17.614 on 1 procs for 1000 steps with 4000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.773 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 0.80 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45807 | 0.45807 | 0.45807 | 0.0 | 2.60 Other | | 0.06001 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516496 ave 516496 max 516496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516496 Ave neighs/atom = 129.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448261793404, Press = 1.5038902099885 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13811.925 -13811.925 -13982.536 -13982.536 330.05909 330.05909 47919.259 47919.259 2816.4863 2816.4863 50000 -13811.764 -13811.764 -13983.813 -13983.813 332.84072 332.84072 47987.367 47987.367 766.95931 766.95931 Loop time of 17.9097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.836 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060054 | 0.060054 | 0.060054 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31853 | 0.31853 | 0.31853 | 0.0 | 1.78 Other | | 0.05993 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 516604 ave 516604 max 516604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516604 Ave neighs/atom = 129.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441300891783, Press = 1.70292845754622 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13811.764 -13811.764 -13983.813 -13983.813 332.84072 332.84072 47987.367 47987.367 766.95931 766.95931 51000 -13812.402 -13812.402 -13984.994 -13984.994 333.89121 333.89121 48023.093 48023.093 -345.01592 -345.01592 Loop time of 17.7756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.938 hours/ns, 56.257 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.368 | 17.368 | 17.368 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080498 | 0.080498 | 0.080498 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2867 | 0.2867 | 0.2867 | 0.0 | 1.61 Other | | 0.04008 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516424 ave 516424 max 516424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516424 Ave neighs/atom = 129.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436829138622, Press = 1.43640719254469 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13812.402 -13812.402 -13984.994 -13984.994 333.89121 333.89121 48023.093 48023.093 -345.01592 -345.01592 52000 -13813.278 -13813.278 -13986.113 -13986.113 334.36099 334.36099 48053.003 48053.003 -1313.0747 -1313.0747 Loop time of 17.6386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.898 ns/day, 4.900 hours/ns, 56.694 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.175 | 17.175 | 17.175 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31526 | 0.31526 | 0.31526 | 0.0 | 1.79 Other | | 0.03951 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515456 ave 515456 max 515456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515456 Ave neighs/atom = 128.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447024598567, Press = 0.635093445016003 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13813.278 -13813.278 -13986.113 -13986.113 334.36099 334.36099 48053.003 48053.003 -1313.0747 -1313.0747 53000 -13806.505 -13806.505 -13979.686 -13979.686 335.03206 335.03206 48054.38 48054.38 -664.51688 -664.51688 Loop time of 16.8336 on 1 procs for 1000 steps with 4000 atoms Performance: 5.133 ns/day, 4.676 hours/ns, 59.405 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.389 | 16.389 | 16.389 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059781 | 0.059781 | 0.059781 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34538 | 0.34538 | 0.34538 | 0.0 | 2.05 Other | | 0.03967 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514834 ave 514834 max 514834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514834 Ave neighs/atom = 128.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453499796121, Press = 0.0161392599687111 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13806.505 -13806.505 -13979.686 -13979.686 335.03206 335.03206 48054.38 48054.38 -664.51688 -664.51688 54000 -13812.717 -13812.717 -13984.06 -13984.06 331.4744 331.4744 48031.179 48031.179 -517.61604 -517.61604 Loop time of 17.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 5.050 ns/day, 4.753 hours/ns, 58.443 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.704 | 16.704 | 16.704 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080035 | 0.080035 | 0.080035 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30695 | 0.30695 | 0.30695 | 0.0 | 1.79 Other | | 0.01981 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514758 ave 514758 max 514758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514758 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.479245402833, Press = -0.532870940572492 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13812.717 -13812.717 -13984.06 -13984.06 331.4744 331.4744 48031.179 48031.179 -517.61604 -517.61604 55000 -13807.823 -13807.823 -13982.641 -13982.641 338.19605 338.19605 48010.2 48010.2 329.58162 329.58162 Loop time of 15.2091 on 1 procs for 1000 steps with 4000 atoms Performance: 5.681 ns/day, 4.225 hours/ns, 65.750 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.839 | 14.839 | 14.839 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079786 | 0.079786 | 0.079786 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26977 | 0.26977 | 0.26977 | 0.0 | 1.77 Other | | 0.02063 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515164 ave 515164 max 515164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515164 Ave neighs/atom = 128.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.485495673379, Press = -0.752353862816424 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13807.823 -13807.823 -13982.641 -13982.641 338.19605 338.19605 48010.2 48010.2 329.58162 329.58162 56000 -13813.226 -13813.226 -13983.76 -13983.76 329.90898 329.90898 47953.978 47953.978 1717.0205 1717.0205 Loop time of 16.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 5.160 ns/day, 4.652 hours/ns, 59.717 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.178 | 16.178 | 16.178 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099754 | 0.099754 | 0.099754 | 0.0 | 0.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.42789 | 0.42789 | 0.42789 | 0.0 | 2.56 Other | | 0.0398 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515400 ave 515400 max 515400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515400 Ave neighs/atom = 128.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480604389336, Press = -0.148942857545734 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13813.226 -13813.226 -13983.76 -13983.76 329.90898 329.90898 47953.978 47953.978 1717.0205 1717.0205 57000 -13810.042 -13810.042 -13981.902 -13981.902 332.47416 332.47416 47986.098 47986.098 993.80316 993.80316 Loop time of 16.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 5.354 ns/day, 4.483 hours/ns, 61.964 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.637 | 15.637 | 15.637 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36891 | 0.36891 | 0.36891 | 0.0 | 2.29 Other | | 0.02989 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 516152 ave 516152 max 516152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516152 Ave neighs/atom = 129.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470052983615, Press = 0.596438460698243 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13810.042 -13810.042 -13981.902 -13981.902 332.47416 332.47416 47986.098 47986.098 993.80316 993.80316 58000 -13810.413 -13810.413 -13983.371 -13983.371 334.59939 334.59939 48004.973 48004.973 411.38304 411.38304 Loop time of 16.208 on 1 procs for 1000 steps with 4000 atoms Performance: 5.331 ns/day, 4.502 hours/ns, 61.698 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 | 15.783 | 15.783 | 15.783 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079716 | 0.079716 | 0.079716 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32592 | 0.32592 | 0.32592 | 0.0 | 2.01 Other | | 0.01965 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515678 ave 515678 max 515678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515678 Ave neighs/atom = 128.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4996290586, Press = 0.507234230696789 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13810.413 -13810.413 -13983.371 -13983.371 334.59939 334.59939 48004.973 48004.973 411.38304 411.38304 59000 -13810.292 -13810.292 -13979.628 -13979.628 327.59169 327.59169 48011.437 48011.437 457.56573 457.56573 Loop time of 15.83 on 1 procs for 1000 steps with 4000 atoms Performance: 5.458 ns/day, 4.397 hours/ns, 63.171 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.404 | 15.404 | 15.404 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28585 | 0.28585 | 0.28585 | 0.0 | 1.81 Other | | 0.01998 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515860 ave 515860 max 515860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515860 Ave neighs/atom = 128.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.519287832917, Press = 0.503978802496955 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13810.292 -13810.292 -13979.628 -13979.628 327.59169 327.59169 48011.437 48011.437 457.56573 457.56573 60000 -13809.857 -13809.857 -13984.479 -13984.479 337.81865 337.81865 48025.511 48025.511 -297.88963 -297.88963 Loop time of 14.2256 on 1 procs for 1000 steps with 4000 atoms Performance: 6.074 ns/day, 3.952 hours/ns, 70.296 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.912 | 13.912 | 13.912 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069607 | 0.069607 | 0.069607 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22407 | 0.22407 | 0.22407 | 0.0 | 1.58 Other | | 0.01954 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 514984 ave 514984 max 514984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514984 Ave neighs/atom = 128.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549615041508, Press = 0.62676716847367 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13809.857 -13809.857 -13984.479 -13984.479 337.81865 337.81865 48025.511 48025.511 -297.88963 -297.88963 61000 -13807.361 -13807.361 -13981.792 -13981.792 337.44889 337.44889 48051.917 48051.917 -820.14713 -820.14713 Loop time of 15.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 5.512 ns/day, 4.354 hours/ns, 63.793 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.248 | 15.248 | 15.248 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26723 | 0.26723 | 0.26723 | 0.0 | 1.70 Other | | 0.05985 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515372 ave 515372 max 515372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515372 Ave neighs/atom = 128.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549914886507, Press = 0.765040324039806 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13807.361 -13807.361 -13981.792 -13981.792 337.44889 337.44889 48051.917 48051.917 -820.14713 -820.14713 62000 -13811.05 -13811.05 -13982.128 -13982.128 330.9629 330.9629 48059.525 48059.525 -1095.237 -1095.237 Loop time of 14.2481 on 1 procs for 1000 steps with 4000 atoms Performance: 6.064 ns/day, 3.958 hours/ns, 70.185 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039683 | 0.039683 | 0.039683 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24794 | 0.24794 | 0.24794 | 0.0 | 1.74 Other | | 0.02006 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514418 ave 514418 max 514418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514418 Ave neighs/atom = 128.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.541845045181, Press = 0.493888070976336 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13811.05 -13811.05 -13982.128 -13982.128 330.9629 330.9629 48059.525 48059.525 -1095.237 -1095.237 63000 -13806.836 -13806.836 -13980.559 -13980.559 336.07992 336.07992 48114.86 48114.86 -2381.2328 -2381.2328 Loop time of 13.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 6.597 ns/day, 3.638 hours/ns, 76.349 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 | 12.827 | 12.827 | 12.827 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 1.44 Other | | 0.03983 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514952 ave 514952 max 514952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514952 Ave neighs/atom = 128.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561397324678, Press = 0.117688997293159 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13806.836 -13806.836 -13980.559 -13980.559 336.07992 336.07992 48114.86 48114.86 -2381.2328 -2381.2328 64000 -13804.488 -13804.488 -13979.141 -13979.141 337.87901 337.87901 48094.21 48094.21 -1713.8838 -1713.8838 Loop time of 13.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.246 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.76 Other | | 0.05955 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 513886 ave 513886 max 513886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513886 Ave neighs/atom = 128.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.564424417265, Press = -0.367065584093989 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13804.488 -13804.488 -13979.141 -13979.141 337.87901 337.87901 48094.21 48094.21 -1713.8838 -1713.8838 65000 -13807.794 -13807.794 -13978.426 -13978.426 330.09988 330.09988 48048.701 48048.701 -423.72221 -423.72221 Loop time of 12.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.642 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.249 | 12.249 | 12.249 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039932 | 0.039932 | 0.039932 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2471 | 0.2471 | 0.2471 | 0.0 | 1.97 Other | | 0.0198 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 513842 ave 513842 max 513842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513842 Ave neighs/atom = 128.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56541968384, Press = -0.114889797363194 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13807.794 -13807.794 -13978.426 -13978.426 330.09988 330.09988 48048.701 48048.701 -423.72221 -423.72221 66000 -13807.791 -13807.791 -13981.267 -13981.267 335.60121 335.60121 48020.735 48020.735 168.65616 168.65616 Loop time of 14.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.892 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24609 | 0.24609 | 0.24609 | 0.0 | 1.72 Other | | 0.03966 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514184 ave 514184 max 514184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514184 Ave neighs/atom = 128.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.555145766732, Press = 0.0549771903030107 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13807.791 -13807.791 -13981.267 -13981.267 335.60121 335.60121 48020.735 48020.735 168.65616 168.65616 67000 -13810.578 -13810.578 -13983.286 -13983.286 334.11443 334.11443 47980.623 47980.623 995.4445 995.4445 Loop time of 14.0938 on 1 procs for 1000 steps with 4000 atoms Performance: 6.130 ns/day, 3.915 hours/ns, 70.953 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039606 | 0.039606 | 0.039606 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24483 | 0.24483 | 0.24483 | 0.0 | 1.74 Other | | 0.01961 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515492 ave 515492 max 515492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515492 Ave neighs/atom = 128.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54117617192, Press = 0.230713783610335 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13810.578 -13810.578 -13983.286 -13983.286 334.11443 334.11443 47980.623 47980.623 995.4445 995.4445 68000 -13814.157 -13814.157 -13988.06 -13988.06 336.42673 336.42673 47916.936 47916.936 2301.6629 2301.6629 Loop time of 14.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.087 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 | 14.131 | 14.131 | 14.131 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039681 | 0.039681 | 0.039681 | 0.0 | 0.27 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.26457 | 0.26457 | 0.26457 | 0.0 | 1.83 Other | | 0.03952 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515908 ave 515908 max 515908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515908 Ave neighs/atom = 128.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518975248583, Press = 0.772989864776057 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13814.157 -13814.157 -13988.06 -13988.06 336.42673 336.42673 47916.936 47916.936 2301.6629 2301.6629 69000 -13810.443 -13810.443 -13980.215 -13980.215 328.43489 328.43489 47973.967 47973.967 1455.7205 1455.7205 Loop time of 13.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 6.221 ns/day, 3.858 hours/ns, 72.008 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.562 | 13.562 | 13.562 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080144 | 0.080144 | 0.080144 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22545 | 0.22545 | 0.22545 | 0.0 | 1.62 Other | | 0.01979 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 517628 ave 517628 max 517628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517628 Ave neighs/atom = 129.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518204314078, Press = 1.18068114006518 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13810.443 -13810.443 -13980.215 -13980.215 328.43489 328.43489 47973.967 47973.967 1455.7205 1455.7205 70000 -13809.373 -13809.373 -13980.615 -13980.615 331.27896 331.27896 48029.878 48029.878 -118.86118 -118.86118 Loop time of 13.6064 on 1 procs for 1000 steps with 4000 atoms Performance: 6.350 ns/day, 3.780 hours/ns, 73.495 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2697 | 0.2697 | 0.2697 | 0.0 | 1.98 Other | | 0.03991 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 515638 ave 515638 max 515638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515638 Ave neighs/atom = 128.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.504194657869, Press = 1.01138588099129 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13809.373 -13809.373 -13980.615 -13980.615 331.27896 331.27896 48029.878 48029.878 -118.86118 -118.86118 71000 -13810.259 -13810.259 -13980.065 -13980.065 328.50161 328.50161 48049.051 48049.051 -642.98452 -642.98452 Loop time of 12.4969 on 1 procs for 1000 steps with 4000 atoms Performance: 6.914 ns/day, 3.471 hours/ns, 80.020 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 1.33 Other | | 0.07178 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514538 ave 514538 max 514538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514538 Ave neighs/atom = 128.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482274294755, Press = 0.476425103288569 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13810.259 -13810.259 -13980.065 -13980.065 328.50161 328.50161 48049.051 48049.051 -642.98452 -642.98452 72000 -13810.184 -13810.184 -13980.211 -13980.211 328.92876 328.92876 48081.002 48081.002 -1546.9878 -1546.9878 Loop time of 13.0479 on 1 procs for 1000 steps with 4000 atoms Performance: 6.622 ns/day, 3.624 hours/ns, 76.641 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21507 | 0.21507 | 0.21507 | 0.0 | 1.65 Other | | 0.01958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 514342 ave 514342 max 514342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514342 Ave neighs/atom = 128.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439550899491, Press = 0.133959652743766 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13810.184 -13810.184 -13980.211 -13980.211 328.92876 328.92876 48081.002 48081.002 -1546.9878 -1546.9878 73000 -13813.291 -13813.291 -13983.93 -13983.93 330.11317 330.11317 48056.232 48056.232 -1160.5246 -1160.5246 Loop time of 14.0633 on 1 procs for 1000 steps with 4000 atoms Performance: 6.144 ns/day, 3.906 hours/ns, 71.107 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.731 | 13.731 | 13.731 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079505 | 0.079505 | 0.079505 | 0.0 | 0.57 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.23332 | 0.23332 | 0.23332 | 0.0 | 1.66 Other | | 0.01947 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 513912 ave 513912 max 513912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513912 Ave neighs/atom = 128.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42445658213, Press = -0.338731116233734 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13813.291 -13813.291 -13983.93 -13983.93 330.11317 330.11317 48056.232 48056.232 -1160.5246 -1160.5246 74000 -13806.236 -13806.236 -13980.623 -13980.623 337.36343 337.36343 48038.119 48038.119 -254.31352 -254.31352 Loop time of 10.7134 on 1 procs for 1000 steps with 4000 atoms Performance: 8.065 ns/day, 2.976 hours/ns, 93.341 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20256 | 0.20256 | 0.20256 | 0.0 | 1.89 Other | | 0.0194 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515178 ave 515178 max 515178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515178 Ave neighs/atom = 128.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426326106384, Press = -0.443222548352941 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13806.236 -13806.236 -13980.623 -13980.623 337.36343 337.36343 48038.119 48038.119 -254.31352 -254.31352 75000 -13812.444 -13812.444 -13983.773 -13983.773 331.44885 331.44885 47982.758 47982.758 950.80592 950.80592 Loop time of 13.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 6.490 ns/day, 3.698 hours/ns, 75.121 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079719 | 0.079719 | 0.079719 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24542 | 0.24542 | 0.24542 | 0.0 | 1.84 Other | | 0.05964 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514622 ave 514622 max 514622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514622 Ave neighs/atom = 128.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430888514426, Press = -0.441163276603434 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13812.444 -13812.444 -13983.773 -13983.773 331.44885 331.44885 47982.758 47982.758 950.80592 950.80592 76000 -13811.81 -13811.81 -13984.968 -13984.968 334.98586 334.98586 47970.728 47970.728 1086.0255 1086.0255 Loop time of 12.0116 on 1 procs for 1000 steps with 4000 atoms Performance: 7.193 ns/day, 3.337 hours/ns, 83.253 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.707 | 11.707 | 11.707 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07979 | 0.07979 | 0.07979 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20454 | 0.20454 | 0.20454 | 0.0 | 1.70 Other | | 0.01991 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516240 ave 516240 max 516240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516240 Ave neighs/atom = 129.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408403434061, Press = 0.188441955516141 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13811.81 -13811.81 -13984.968 -13984.968 334.98586 334.98586 47970.728 47970.728 1086.0255 1086.0255 77000 -13812.157 -13812.157 -13982.001 -13982.001 328.57522 328.57522 47970.691 47970.691 1378.4701 1378.4701 Loop time of 11.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 7.283 ns/day, 3.295 hours/ns, 84.298 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039322 | 0.039322 | 0.039322 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20397 | 0.20397 | 0.20397 | 0.0 | 1.72 Other | | 0.01941 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516606 ave 516606 max 516606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516606 Ave neighs/atom = 129.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396585747662, Press = 0.674607068497546 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13812.157 -13812.157 -13982.001 -13982.001 328.57522 328.57522 47970.691 47970.691 1378.4701 1378.4701 78000 -13803.7 -13803.7 -13980.219 -13980.219 341.48747 341.48747 48013.077 48013.077 533.64877 533.64877 Loop time of 10.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.252 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20423 | 0.20423 | 0.20423 | 0.0 | 1.90 Other | | 0.01958 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 515858 ave 515858 max 515858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515858 Ave neighs/atom = 128.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412256970661, Press = 0.418234919648019 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13803.7 -13803.7 -13980.219 -13980.219 341.48747 341.48747 48013.077 48013.077 533.64877 533.64877 79000 -13811.588 -13811.588 -13984.53 -13984.53 334.5698 334.5698 47992.85 47992.85 540.80629 540.80629 Loop time of 11.2322 on 1 procs for 1000 steps with 4000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.030 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039668 | 0.039668 | 0.039668 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20426 | 0.20426 | 0.20426 | 0.0 | 1.82 Other | | 0.0195 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515146 ave 515146 max 515146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515146 Ave neighs/atom = 128.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42823489508, Press = 0.439400476922773 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13811.588 -13811.588 -13984.53 -13984.53 334.5698 334.5698 47992.85 47992.85 540.80629 540.80629 80000 -13806.483 -13806.483 -13979.999 -13979.999 335.67862 335.67862 48035.767 48035.767 -138.37569 -138.37569 Loop time of 9.70339 on 1 procs for 1000 steps with 4000 atoms Performance: 8.904 ns/day, 2.695 hours/ns, 103.057 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.48 | 9.48 | 9.48 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039657 | 0.039657 | 0.039657 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16423 | 0.16423 | 0.16423 | 0.0 | 1.69 Other | | 0.01949 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516034 ave 516034 max 516034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516034 Ave neighs/atom = 129.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437842133199, Press = 0.476289573379568 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13806.483 -13806.483 -13979.999 -13979.999 335.67862 335.67862 48035.767 48035.767 -138.37569 -138.37569 81000 -13811.899 -13811.899 -13983.171 -13983.171 331.33745 331.33745 48060.695 48060.695 -1191.6718 -1191.6718 Loop time of 9.93672 on 1 procs for 1000 steps with 4000 atoms Performance: 8.695 ns/day, 2.760 hours/ns, 100.637 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7151 | 9.7151 | 9.7151 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 1.64 Other | | 0.01944 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515016 ave 515016 max 515016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515016 Ave neighs/atom = 128.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411721971422, Press = 0.858986996153635 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13811.899 -13811.899 -13983.171 -13983.171 331.33745 331.33745 48060.695 48060.695 -1191.6718 -1191.6718 82000 -13809.766 -13809.766 -13980.531 -13980.531 330.35603 330.35603 48110.638 48110.638 -2400.0543 -2400.0543 Loop time of 10.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 8.397 ns/day, 2.858 hours/ns, 97.189 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.025 | 10.025 | 10.025 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080175 | 0.080175 | 0.080175 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 1.59 Other | | 0.01964 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515164 ave 515164 max 515164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515164 Ave neighs/atom = 128.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409641680836, Press = 0.569795000285779 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13809.766 -13809.766 -13980.531 -13980.531 330.35603 330.35603 48110.638 48110.638 -2400.0543 -2400.0543 83000 -13811.607 -13811.607 -13984.774 -13984.774 335.00347 335.00347 48046.181 48046.181 -965.51845 -965.51845 Loop time of 12.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 6.666 ns/day, 3.601 hours/ns, 77.147 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 | 12.538 | 12.538 | 12.538 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089823 | 0.089823 | 0.089823 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31503 | 0.31503 | 0.31503 | 0.0 | 2.43 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 513560 ave 513560 max 513560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513560 Ave neighs/atom = 128.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395074573579, Press = -0.0282449860964049 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13811.607 -13811.607 -13984.774 -13984.774 335.00347 335.00347 48046.181 48046.181 -965.51845 -965.51845 84000 -13814.598 -13814.598 -13985.975 -13985.975 331.53969 331.53969 48038.33 48038.33 -842.09912 -842.09912 Loop time of 9.59142 on 1 procs for 1000 steps with 4000 atoms Performance: 9.008 ns/day, 2.664 hours/ns, 104.260 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.36 | 9.36 | 9.36 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03978 | 0.03978 | 0.03978 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 1.79 Other | | 0.01953 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515070 ave 515070 max 515070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515070 Ave neighs/atom = 128.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356206752933, Press = 0.193967695949561 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13814.598 -13814.598 -13985.975 -13985.975 331.53969 331.53969 48038.33 48038.33 -842.09912 -842.09912 85000 -13812.435 -13812.435 -13985.227 -13985.227 334.27817 334.27817 48037.759 48037.759 -807.52244 -807.52244 Loop time of 8.74045 on 1 procs for 1000 steps with 4000 atoms Performance: 9.885 ns/day, 2.428 hours/ns, 114.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5181 | 8.5181 | 8.5181 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039759 | 0.039759 | 0.039759 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 1.87 Other | | 0.01926 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515318 ave 515318 max 515318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515318 Ave neighs/atom = 128.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359429723301, Press = -0.209092708229824 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13812.435 -13812.435 -13985.227 -13985.227 334.27817 334.27817 48037.759 48037.759 -807.52244 -807.52244 86000 -13808.071 -13808.071 -13982.551 -13982.551 337.54355 337.54355 48020.51 48020.51 83.364399 83.364399 Loop time of 8.81858 on 1 procs for 1000 steps with 4000 atoms Performance: 9.798 ns/day, 2.450 hours/ns, 113.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5985 | 8.5985 | 8.5985 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 1.83 Other | | 0.01945 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514960 ave 514960 max 514960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514960 Ave neighs/atom = 128.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33683561867, Press = -0.409721200684883 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13808.071 -13808.071 -13982.551 -13982.551 337.54355 337.54355 48020.51 48020.51 83.364399 83.364399 87000 -13814.151 -13814.151 -13984.44 -13984.44 329.43482 329.43482 47945.447 47945.447 1840.7195 1840.7195 Loop time of 8.80574 on 1 procs for 1000 steps with 4000 atoms Performance: 9.812 ns/day, 2.446 hours/ns, 113.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5816 | 8.5816 | 8.5816 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039764 | 0.039764 | 0.039764 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.165 | 0.165 | 0.165 | 0.0 | 1.87 Other | | 0.01932 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515648 ave 515648 max 515648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515648 Ave neighs/atom = 128.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.311890897925, Press = -0.439950364558892 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13814.151 -13814.151 -13984.44 -13984.44 329.43482 329.43482 47945.447 47945.447 1840.7195 1840.7195 88000 -13809.225 -13809.225 -13981.168 -13981.168 332.63445 332.63445 47949.029 47949.029 2122.411 2122.411 Loop time of 8.89887 on 1 procs for 1000 steps with 4000 atoms Performance: 9.709 ns/day, 2.472 hours/ns, 112.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6762 | 8.6762 | 8.6762 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039908 | 0.039908 | 0.039908 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.83 Other | | 0.01947 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516840 ave 516840 max 516840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516840 Ave neighs/atom = 129.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30684790134, Press = 0.257193434933846 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13809.225 -13809.225 -13981.168 -13981.168 332.63445 332.63445 47949.029 47949.029 2122.411 2122.411 89000 -13806.29 -13806.29 -13981.654 -13981.654 339.25417 339.25417 48017.118 48017.118 234.36667 234.36667 Loop time of 8.89444 on 1 procs for 1000 steps with 4000 atoms Performance: 9.714 ns/day, 2.471 hours/ns, 112.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6731 | 8.6731 | 8.6731 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039555 | 0.039555 | 0.039555 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16227 | 0.16227 | 0.16227 | 0.0 | 1.82 Other | | 0.01953 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 516080 ave 516080 max 516080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516080 Ave neighs/atom = 129.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.305565678736, Press = 0.5550909195602 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13806.29 -13806.29 -13981.654 -13981.654 339.25417 339.25417 48017.118 48017.118 234.36667 234.36667 90000 -13808.298 -13808.298 -13982.059 -13982.059 336.15222 336.15222 48025.074 48025.074 -112.31455 -112.31455 Loop time of 8.90562 on 1 procs for 1000 steps with 4000 atoms Performance: 9.702 ns/day, 2.474 hours/ns, 112.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6828 | 8.6828 | 8.6828 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 1.83 Other | | 0.01971 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515076 ave 515076 max 515076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515076 Ave neighs/atom = 128.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310076717443, Press = 0.497307865854539 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13808.298 -13808.298 -13982.059 -13982.059 336.15222 336.15222 48025.074 48025.074 -112.31455 -112.31455 91000 -13811.677 -13811.677 -13984.058 -13984.058 333.48304 333.48304 48048.904 48048.904 -1027.7599 -1027.7599 Loop time of 8.84258 on 1 procs for 1000 steps with 4000 atoms Performance: 9.771 ns/day, 2.456 hours/ns, 113.089 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 | 8.619 | 8.619 | 8.619 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039993 | 0.039993 | 0.039993 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 1.85 Other | | 0.01957 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 515054 ave 515054 max 515054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515054 Ave neighs/atom = 128.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319629014833, Press = 0.453999795227954 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13811.677 -13811.677 -13984.058 -13984.058 333.48304 333.48304 48048.904 48048.904 -1027.7599 -1027.7599 92000 -13803.85 -13803.85 -13979.09 -13979.09 339.0125 339.0125 48090.605 48090.605 -1601.4032 -1601.4032 Loop time of 8.94875 on 1 procs for 1000 steps with 4000 atoms Performance: 9.655 ns/day, 2.486 hours/ns, 111.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7267 | 8.7267 | 8.7267 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039938 | 0.039938 | 0.039938 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 1.82 Other | | 0.01959 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 514972 ave 514972 max 514972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514972 Ave neighs/atom = 128.743 Neighbor list builds = 0 Dangerous builds = 0 48021.6854633693 LAMMPS calculation completed