LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.004 seconds Initial system volume: 44984.2279146031 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.228 44984.228 7687.9728 7687.9728 1000 -58284.033 -58284.033 -58608.893 -58608.893 314.19349 314.19349 45347.549 45347.549 -2971.4628 -2971.4628 Loop time of 209.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.413 ns/day, 58.086 hours/ns, 4.782 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.5 | 208.5 | 208.5 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.06 Output | 6.25e-05 | 6.25e-05 | 6.25e-05 | 0.0 | 0.00 Modify | 0.44684 | 0.44684 | 0.44684 | 0.0 | 0.21 Other | | 0.03731 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58284.033 -58284.033 -58608.893 -58608.893 314.19349 314.19349 45347.549 45347.549 -2971.4628 -2971.4628 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82926 304.82926 45287.317 45287.317 987.14063 987.14063 Loop time of 230.123 on 1 procs for 1000 steps with 8000 atoms Performance: 0.375 ns/day, 63.923 hours/ns, 4.345 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.54 | 229.54 | 229.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.05 Output | 5.7e-05 | 5.7e-05 | 5.7e-05 | 0.0 | 0.00 Modify | 0.41931 | 0.41931 | 0.41931 | 0.0 | 0.18 Other | | 0.05758 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54165e+06 ave 1.54165e+06 max 1.54165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541646 Ave neighs/atom = 192.70575 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82926 304.82926 45287.317 45287.317 987.14063 987.14063 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35636 314.35636 45301.466 45301.466 194.5364 194.5364 Loop time of 228.995 on 1 procs for 1000 steps with 8000 atoms Performance: 0.377 ns/day, 63.610 hours/ns, 4.367 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.34 | 228.34 | 228.34 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.05 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.49272 | 0.49272 | 0.49272 | 0.0 | 0.22 Other | | 0.05796 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54178e+06 ave 1.54178e+06 max 1.54178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541780 Ave neighs/atom = 192.72250 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35636 314.35636 45301.466 45301.466 194.5364 194.5364 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.85026 -622.85026 Loop time of 219.097 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.860 hours/ns, 4.564 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 | 218.53 | 218.53 | 218.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.06 Output | 5.87e-05 | 5.87e-05 | 5.87e-05 | 0.0 | 0.00 Modify | 0.37432 | 0.37432 | 0.37432 | 0.0 | 0.17 Other | | 0.05753 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54129e+06 ave 1.54129e+06 max 1.54129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541294 Ave neighs/atom = 192.66175 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.85026 -622.85026 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58883 311.58883 45277.835 45277.835 2064.4679 2064.4679 Loop time of 233.373 on 1 procs for 1000 steps with 8000 atoms Performance: 0.370 ns/day, 64.826 hours/ns, 4.285 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.75 | 232.75 | 232.75 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.07 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.42759 | 0.42759 | 0.42759 | 0.0 | 0.18 Other | | 0.03796 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54080e+06 ave 1.5408e+06 max 1.5408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540804 Ave neighs/atom = 192.60050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.453333964882, Press = -588.386188475951 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58883 311.58883 45277.835 45277.835 2064.4679 2064.4679 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77613 313.77613 45344.056 45344.056 -3761.2936 -3761.2936 Loop time of 227.519 on 1 procs for 1000 steps with 8000 atoms Performance: 0.380 ns/day, 63.200 hours/ns, 4.395 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.87 | 226.87 | 226.87 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12458 | 0.12458 | 0.12458 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.48583 | 0.48583 | 0.48583 | 0.0 | 0.21 Other | | 0.03717 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54269e+06 ave 1.54269e+06 max 1.54269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542688 Ave neighs/atom = 192.83600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734723732221, Press = -65.2098359759732 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77613 313.77613 45344.056 45344.056 -3761.2936 -3761.2936 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44535 310.44535 45264.009 45264.009 3245.1571 3245.1571 Loop time of 224.965 on 1 procs for 1000 steps with 8000 atoms Performance: 0.384 ns/day, 62.490 hours/ns, 4.445 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.38 | 224.38 | 224.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085742 | 0.085742 | 0.085742 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.465 | 0.465 | 0.465 | 0.0 | 0.21 Other | | 0.03822 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53958e+06 ave 1.53958e+06 max 1.53958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539578 Ave neighs/atom = 192.44725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970957887959, Press = 18.0748022543056 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44535 310.44535 45264.009 45264.009 3245.1571 3245.1571 8000 -58303.081 -58303.081 -58633.849 -58633.849 319.90662 319.90662 45311.131 45311.131 -999.76947 -999.76947 Loop time of 205.075 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 56.965 hours/ns, 4.876 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.54 | 204.54 | 204.54 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10415 | 0.10415 | 0.10415 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.39182 | 0.39182 | 0.39182 | 0.0 | 0.19 Other | | 0.03839 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54249e+06 ave 1.54249e+06 max 1.54249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542486 Ave neighs/atom = 192.81075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099219073856, Press = -35.1949179680579 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58303.081 -58303.081 -58633.849 -58633.849 319.90662 319.90662 45311.131 45311.131 -999.76947 -999.76947 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24068 311.24068 45306.459 45306.459 -553.8299 -553.8299 Loop time of 194.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.111 hours/ns, 5.133 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.23 | 194.23 | 194.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084683 | 0.084683 | 0.084683 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.43529 | 0.43529 | 0.43529 | 0.0 | 0.22 Other | | 0.04771 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54035e+06 ave 1.54035e+06 max 1.54035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540352 Ave neighs/atom = 192.54400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012004013418, Press = -3.34274286414677 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24068 311.24068 45306.459 45306.459 -553.8299 -553.8299 10000 -58310.03 -58310.03 -58636.806 -58636.806 316.04542 316.04542 45287.643 45287.643 919.88062 919.88062 Loop time of 191.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.305 hours/ns, 5.211 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.28 | 191.28 | 191.28 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084623 | 0.084623 | 0.084623 | 0.0 | 0.04 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.49641 | 0.49641 | 0.49641 | 0.0 | 0.26 Other | | 0.03767 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54101e+06 ave 1.54101e+06 max 1.54101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541010 Ave neighs/atom = 192.62625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120869810565, Press = -12.1460794363402 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58310.03 -58310.03 -58636.806 -58636.806 316.04542 316.04542 45287.643 45287.643 919.88062 919.88062 11000 -58301.105 -58301.105 -58625.279 -58625.279 313.52929 313.52929 45324.449 45324.449 -1847.912 -1847.912 Loop time of 194.199 on 1 procs for 1000 steps with 8000 atoms Performance: 0.445 ns/day, 53.944 hours/ns, 5.149 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.57 | 193.57 | 193.57 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.06 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.46237 | 0.46237 | 0.46237 | 0.0 | 0.24 Other | | 0.03759 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54093e+06 ave 1.54093e+06 max 1.54093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540926 Ave neighs/atom = 192.61575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120080359189, Press = -7.52624309104559 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58301.105 -58301.105 -58625.279 -58625.279 313.52929 313.52929 45324.449 45324.449 -1847.912 -1847.912 12000 -58309.29 -58309.29 -58632.424 -58632.424 312.52356 312.52356 45279.222 45279.222 1949.8252 1949.8252 Loop time of 192.454 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.459 hours/ns, 5.196 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.9 | 191.9 | 191.9 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.05 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.41033 | 0.41033 | 0.41033 | 0.0 | 0.21 Other | | 0.03734 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54051e+06 ave 1.54051e+06 max 1.54051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540512 Ave neighs/atom = 192.56400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271701364214, Press = -2.88018876930091 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58309.29 -58309.29 -58632.424 -58632.424 312.52356 312.52356 45279.222 45279.222 1949.8252 1949.8252 13000 -58302.27 -58302.27 -58627.443 -58627.443 314.49529 314.49529 45321.176 45321.176 -1612.8509 -1612.8509 Loop time of 194.674 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.076 hours/ns, 5.137 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.11 | 194.11 | 194.11 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.05 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.38309 | 0.38309 | 0.38309 | 0.0 | 0.20 Other | | 0.07777 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54222e+06 ave 1.54222e+06 max 1.54222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542216 Ave neighs/atom = 192.77700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395675119675, Press = -12.159486629721 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58302.27 -58302.27 -58627.443 -58627.443 314.49529 314.49529 45321.176 45321.176 -1612.8509 -1612.8509 14000 -58311.633 -58311.633 -58635.121 -58635.121 312.86581 312.86581 45294.848 45294.848 312.37424 312.37424 Loop time of 196.482 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.578 hours/ns, 5.090 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.88 | 195.88 | 195.88 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084761 | 0.084761 | 0.084761 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.46196 | 0.46196 | 0.46196 | 0.0 | 0.24 Other | | 0.05748 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54049e+06 ave 1.54049e+06 max 1.54049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540494 Ave neighs/atom = 192.56175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.343314303427, Press = 2.84266160698815 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58311.633 -58311.633 -58635.121 -58635.121 312.86581 312.86581 45294.848 45294.848 312.37424 312.37424 15000 -58310.448 -58310.448 -58632.724 -58632.724 311.69418 311.69418 45288.043 45288.043 1063.7453 1063.7453 Loop time of 195.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.287 hours/ns, 5.117 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.87 | 194.87 | 194.87 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10488 | 0.10488 | 0.10488 | 0.0 | 0.05 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.37863 | 0.37863 | 0.37863 | 0.0 | 0.19 Other | | 0.07834 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54130e+06 ave 1.5413e+06 max 1.5413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541304 Ave neighs/atom = 192.66300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312446790675, Press = -10.8096395426752 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58310.448 -58310.448 -58632.724 -58632.724 311.69418 311.69418 45288.043 45288.043 1063.7453 1063.7453 16000 -58307.53 -58307.53 -58628.761 -58628.761 310.68326 310.68326 45325.04 45325.04 -2207.8855 -2207.8855 Loop time of 195.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.275 hours/ns, 5.118 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.8 | 194.8 | 194.8 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084129 | 0.084129 | 0.084129 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.43038 | 0.43038 | 0.43038 | 0.0 | 0.22 Other | | 0.07757 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541672 Ave neighs/atom = 192.70900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145686768133, Press = -0.375303695350653 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58307.53 -58307.53 -58628.761 -58628.761 310.68326 310.68326 45325.04 45325.04 -2207.8855 -2207.8855 17000 -58311.361 -58311.361 -58633.813 -58633.813 311.8637 311.8637 45265.167 45265.167 3296.9314 3296.9314 Loop time of 194.289 on 1 procs for 1000 steps with 8000 atoms Performance: 0.445 ns/day, 53.969 hours/ns, 5.147 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.79 | 193.79 | 193.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083901 | 0.083901 | 0.083901 | 0.0 | 0.04 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.35672 | 0.35672 | 0.35672 | 0.0 | 0.18 Other | | 0.05727 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540572 Ave neighs/atom = 192.57150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.135944330118, Press = -4.26900961981477 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58311.361 -58311.361 -58633.813 -58633.813 311.8637 311.8637 45265.167 45265.167 3296.9314 3296.9314 18000 -58303.809 -58303.809 -58630.85 -58630.85 316.30268 316.30268 45329.427 45329.427 -2717.9918 -2717.9918 Loop time of 194.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.445 ns/day, 53.961 hours/ns, 5.148 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.73 | 193.73 | 193.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 0.05 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.37081 | 0.37081 | 0.37081 | 0.0 | 0.19 Other | | 0.05716 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542616 Ave neighs/atom = 192.82700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021483271421, Press = -5.78108813888693 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58303.809 -58303.809 -58630.85 -58630.85 316.30268 316.30268 45329.427 45329.427 -2717.9918 -2717.9918 19000 -58310.217 -58310.217 -58637.037 -58637.037 316.08859 316.08859 45291.991 45291.991 429.24537 429.24537 Loop time of 191.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.075 hours/ns, 5.234 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.58 | 190.58 | 190.58 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.06 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.31041 | 0.31041 | 0.31041 | 0.0 | 0.16 Other | | 0.05734 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54006e+06 ave 1.54006e+06 max 1.54006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540062 Ave neighs/atom = 192.50775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020997157942, Press = -1.64453929478812 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58310.217 -58310.217 -58637.037 -58637.037 316.08859 316.08859 45291.991 45291.991 429.24537 429.24537 20000 -58303.619 -58303.619 -58628.576 -58628.576 314.28604 314.28604 45304.007 45304.007 -95.998111 -95.998111 Loop time of 193.417 on 1 procs for 1000 steps with 8000 atoms Performance: 0.447 ns/day, 53.727 hours/ns, 5.170 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.79 | 192.79 | 192.79 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.08 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.41245 | 0.41245 | 0.41245 | 0.0 | 0.21 Other | | 0.06107 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54110e+06 ave 1.5411e+06 max 1.5411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541104 Ave neighs/atom = 192.63800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018994525841, Press = -4.47120406940243 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58303.619 -58303.619 -58628.576 -58628.576 314.28604 314.28604 45304.007 45304.007 -95.998111 -95.998111 21000 -58306.384 -58306.384 -58629.941 -58629.941 312.93233 312.93233 45310.764 45310.764 -816.8889 -816.8889 Loop time of 189.387 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.607 hours/ns, 5.280 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.81 | 188.81 | 188.81 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.07 Output | 7.57e-05 | 7.57e-05 | 7.57e-05 | 0.0 | 0.00 Modify | 0.41247 | 0.41247 | 0.41247 | 0.0 | 0.22 Other | | 0.03767 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54121e+06 ave 1.54121e+06 max 1.54121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541208 Ave neighs/atom = 192.65100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989990568201, Press = -2.00252339669047 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58306.384 -58306.384 -58629.941 -58629.941 312.93233 312.93233 45310.764 45310.764 -816.8889 -816.8889 22000 -58306.183 -58306.183 -58632.403 -58632.403 315.50846 315.50846 45280.311 45280.311 1996.0442 1996.0442 Loop time of 179.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.481 ns/day, 49.914 hours/ns, 5.565 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.13 | 179.13 | 179.13 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.39159 | 0.39159 | 0.39159 | 0.0 | 0.22 Other | | 0.03751 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54080e+06 ave 1.5408e+06 max 1.5408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540796 Ave neighs/atom = 192.59950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955006119898, Press = -2.98616679459711 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58306.183 -58306.183 -58632.403 -58632.403 315.50846 315.50846 45280.311 45280.311 1996.0442 1996.0442 23000 -58306.308 -58306.308 -58630.243 -58630.243 313.29825 313.29825 45340.354 45340.354 -3795.6444 -3795.6444 Loop time of 177.112 on 1 procs for 1000 steps with 8000 atoms Performance: 0.488 ns/day, 49.198 hours/ns, 5.646 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.61 | 176.61 | 176.61 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090163 775 | 0.083775 | 0.0 | 0.05 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.32467 | 0.32467 | 0.32467 | 0.0 | 0.19 Other | | 0.04657 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53830e+06 ave 1.5383e+06 max 1.5383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538302 Ave neighs/atom = 192.28775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.150082872134, Press = 1.43684657620748 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58393.944 -58393.944 -58675.41 -58675.41 272.22335 272.22335 45271.201 45271.201 -1307.1288 -1307.1288 24000 -58381.865 -58381.865 -58672.451 -58672.451 281.0443 281.0443 45273.717 45273.717 -1028.0282 -1028.0282 Loop time of 181.139 on 1 procs for 1000 steps with 8000 atoms Performance: 0.477 ns/day, 50.316 hours/ns, 5.521 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.62 | 180.62 | 180.62 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.37394 | 0.37394 | 0.37394 | 0.0 | 0.21 Other | | 0.03635 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53751e+06 ave 1.53751e+06 max 1.53751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537510 Ave neighs/atom = 192.18875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19039371086, Press = 1.14472736091449 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58381.865 -58381.865 -58672.451 -58672.451 281.0443 281.0443 45273.717 45273.717 -1028.0282 -1028.0282 25000 -58391.138 -58391.138 -58674.509 -58674.509 274.06596 274.06596 45266.999 45266.999 -712.12527 -712.12527 Loop time of 175.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.493 ns/day, 48.719 hours/ns, 5.702 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.93 | 174.93 | 174.93 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084064 | 0.084064 | 0.084064 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.31717 | 0.31717 | 0.31717 | 0.0 | 0.18 Other | | 0.05674 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53830e+06 ave 1.5383e+06 max 1.5383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538298 Ave neighs/atom = 192.28725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22554722476, Press = 0.892263260339196 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58391.138 -58391.138 -58674.509 -58674.509 274.06596 274.06596 45266.999 45266.999 -712.12527 -712.12527 26000 -58389.583 -58389.583 -58671.492 -58671.492 272.65208 272.65208 45264.493 45264.493 -301.85957 -301.85957 Loop time of 176.339 on 1 procs for 1000 steps with 8000 atoms Performance: 0.490 ns/day, 48.983 hours/ns, 5.671 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.9 | 175.9 | 175.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083248 | 0.083248 | 0.083248 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.32213 | 0.32213 | 0.32213 | 0.0 | 0.18 Other | | 0.03632 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53841e+06 ave 1.53841e+06 max 1.53841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538412 Ave neighs/atom = 192.30150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.264531099299, Press = 0.522855910816465 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58389.583 -58389.583 -58671.492 -58671.492 272.65208 272.65208 45264.493 45264.493 -301.85957 -301.85957 27000 -58388.181 -58388.181 -58672.385 -58672.385 274.871 274.871 45260.465 45260.465 -1.9018357 -1.9018357 Loop time of 171.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.732 hours/ns, 5.820 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.4 | 171.4 | 171.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083574 | 0.083574 | 0.083574 | 0.0 | 0.05 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.31661 | 0.31661 | 0.31661 | 0.0 | 0.18 Other | | 0.0361 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53826e+06 ave 1.53826e+06 max 1.53826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538262 Ave neighs/atom = 192.28275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.231470731097, Press = 0.46991138839363 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58388.181 -58388.181 -58672.385 -58629.701 -58629.701 313.41186 313.41186 45294.929 45294.929 624.23495 624.23495 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882188 -27.882188 Loop time of 164.381 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.661 hours/ns, 6.083 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.88 | 163.88 | 163.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.3579 | 0.3579 | 0.3579 | 0.0 | 0.22 Other | | 0.03765 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54194e+06 ave 1.54194e+06 max 1.54194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541942 Ave neighs/atom = 192.74275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964831369215, Press = -2.21802739412441 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882188 -27.882188 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54356 309.54356 45295.854 45295.854 539.89144 539.89144 Loop time of 153.348 on 1 procs for 1000 steps with 8000 atoms Performance: 0.563 ns/day, 42.597 hours/ns, 6.521 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 | 152.92 | 152.92 | 152.92 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08374 | 0.08374 | 0.08374 | 0.0 | 0.05 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.30805 | 0.30805 | 0.30805 | 0.0 | 0.20 Other | | 0.03673 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54111e+06 ave 1.54111e+06 max 1.54111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541108 Ave neighs/atom = 192.63850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973707365802, Press = -2.12969428464664 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54356 309.54356 45295.854 45295.854 539.89144 539.89144 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.01098 313.01098 45308.477 45308.477 -569.49027 -569.49027 Loop time of 154.686 on 1 procs for 1000 steps with 8000 atoms Performance: 0.559 ns/day, 42.968 hours/ns, 6.465 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.26 | 154.26 | 154.26 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082382 | 0.082382 | 0.082382 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 0.20 Other | | 0.03681 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541812 Ave neighs/atom = 192.72650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953651437622, Press = -2.32745397116526 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.01098 313.01098 45308.477 45308.477 -569.49027 -569.49027 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.79465 660.79465 Loop time of 153.844 on 1 procs for 1000 steps with 8000 atoms Performance: 0.562 ns/day, 42.734 hours/ns, 6.500 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 | 153.41 | 153.41 | 153.41 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086106 | 0.086106 | 0.086106 | 0.0 | 0.06 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.31092 | 0.31092 | 0.31092 | 0.0 | 0.20 Other | | 0.03689 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540876 Ave neighs/atom = 192.60950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935066981618, Press = -1.23048779406771 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.79465 660.79465 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55261 313.55261 45307.385 45307.385 -586.92879 -586.92879 Loop time of 153.216 on 1 procs for 1000 steps with 8000 atoms Performance: 0.564 ns/day, 42.560 hours/ns, 6.527 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 | 152.79 | 152.79 | 152.79 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081926 | 0.081926 | 0.081926 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.3082 | 0.3082 | 0.3082 | 0.0 | 0.20 Other | | 0.03658 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541428 Ave neighs/atom = 192.67850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911956565204, Press = -3.28979848915729 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55261 313.55261 45307.385 45307.385 -586.92879 -586.92879 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.8509 309.8509 45304.595 45304.595 -804.7371 -804.7371 Loop time of 153.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.564 ns/day, 42.548 hours/ns, 6.529 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.75 | 152.75 | 152.75 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08224 | 0.08224 | 0.08224 | 0.0 | 0.05 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.30826 | 0.30826 | 0.30826 | 0.0 | 0.20 Other | | 0.0367 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54081e+06 ave 1.54081e+06 max 1.54081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540812 Ave neighs/atom = 192.60150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856152066699, Press = 0.448622571959065 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.8509 309.8509 45304.595 45304.595 -804.7371 -804.7371 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30222 316.30222 45265.697 45265.697 3158.6212 3158.6212 Loop time of 153.638 on 1 procs for 1000 steps with 8000 atoms Performance: 0.562 ns/day, 42.677 hours/ns, 6.509 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 | 153.21 | 153.21 | 153.21 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082404 | 0.082404 | 0.082404 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.30849 | 0.30849 | 0.30849 | 0.0 | 0.20 Other | | 0.0368 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540478 Ave neighs/atom = 192.55975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85694222393, Press = -3.70905175746653 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30222 316.30222 45265.697 45265.697 3158.6212 3158.6212 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87277 310.87277 45338.406 45338.406 -3437.8824 -3437.8824 Loop time of 153.826 on 1 procs for 1000 steps with 8000 atoms Performance: 0.562 ns/day, 42.729 hours/ns, 6.501 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.4 | 153.4 | 153.4 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082823 | 0.082823 | 0.082823 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.31073 | 0.31073 | 0.31073 | 0.0 | 0.20 Other | | 0.03708 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54315e+06 ave 1.54315e+06 max 1.54315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543148 Ave neighs/atom = 192.89350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846566903549, Press = -1.60196395756189 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87277 310.87277 45338.406 45338.406 -3437.8824 -3437.8824 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.062 45289.062 1067.3549 1067.3549 Loop time of 154.294 on 1 procs for 1000 steps with 8000 atoms Performance: 0.560 ns/day, 42.860 hours/ns, 6.481 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.86 | 153.86 | 153.86 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082947 | 0.082947 | 0.082947 | 0.0 | 0.05 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 0.20 Other | | 0.03703 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53917e+06 ave 1.53917e+06 max 1.53917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539170 Ave neighs/atom = 192.39625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873216434993, Press = -1.24302724133077 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.062 45289.062 1067.3549 1067.3549 37000 -58307.771 -58307.771 -58634.025 -58634.025 315.54083 315.54083 45305.084 45305.084 -578.506 -578.506 Loop time of 154.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.560 ns/day, 42.864 hours/ns, 6.480 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.88 | 153.88 | 153.88 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083254 | 0.083254 | 0.083254 | 0.0 | 0.05 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.30968 | 0.30968 | 0.30968 | 0.0 | 0.20 Other | | 0.03676 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541670 Ave neighs/atom = 192.70875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875884303308, Press = -2.28200421604802 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58307.771 -58307.771 -58634.025 -58634.025 315.54083 315.54083 45305.084 45305.084 -578.506 -578.506 38000 -58307.255 -58307.255 -58630.238 -58630.238 312.37744 312.37744 45300.59 45300.59 31.109923 31.109923 Loop time of 153.917 on 1 procs for 1000 steps with 8000 atoms Performance: 0.561 ns/day, 42.755 hours/ns, 6.497 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.49 | 153.49 | 153.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083271 | 0.083271 | 0.083271 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31039 | 0.31039 | 0.31039 | 0.0 | 0.20 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540884 Ave neighs/atom = 192.61050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895780175076, Press = -1.03142019318243 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58307.255 -58307.255 -58630.238 -58630.238 312.37744 312.37744 45300.59 45300.59 31.109923 31.109923 39000 -58308.285 -58308.285 -58631.515 -58631.515 312.616 312.616 45295.466 45295.466 435.87319 435.87319 Loop time of 153.614 on 1 procs for 1000 steps with 8000 atoms Performance: 0.562 ns/day, 42.670 hours/ns, 6.510 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 | 153.18 | 153.18 | 153.18 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083188 | 0.083188 | 0.083188 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 0.20 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54134e+06 ave 1.54134e+06 max 1.54134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541336 Ave neighs/atom = 192.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874912816426, Press = -2.25704081783258 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58308.285 -58308.285 -58631.515 -58631.515 312.616 312.616 45295.466 45295.466 435.87319 435.87319 40000 -58307.885 -58307.885 -58635.232 -58635.232 316.59808 316.59808 45317.39 45317.39 -1844.1567 -1844.1567 Loop time of 153.298 on 1 procs for 1000 steps with 8000 atoms Performance: 0.564 ns/day, 42.583 hours/ns, 6.523 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.87 | 152.87 | 152.87 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082296 | 0.082296 | 0.082296 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.30804 | 0.30804 | 0.30804 | 0.0 | 0.20 Other | | 0.03678 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54125e+06 ave 1.54125e+06 max 1.54125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541248 Ave neighs/atom = 192.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890066865603, Press = -1.03754421247732 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58307.885 -58307.885 -58635.232 -58635.232 316.59808 316.59808 45317.39 45317.39 -1844.1567 -1844.1567 41000 -58312.206 -58312.206 -58634.11 -58634.11 311.33299 311.33299 45273.101 45273.101 2459.4147 2459.4147 Loop time of 150.238 on 1 procs for 1000 steps with 8000 atoms Performance: 0.575 ns/day, 41.733 hours/ns, 6.656 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.81 | 149.81 | 149.81 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081605 | 0.081605 | 0.081605 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.30538 | 0.30538 | 0.30538 | 0.0 | 0.20 Other | | 0.03644 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54013e+06 ave 1.54013e+06 max 1.54013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540126 Ave neighs/atom = 192.51575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891418291613, Press = -1.37663990770422 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58312.206 -58312.206 -58634.11 -58634.11 311.33299 311.33299 45273.101 45273.101 2459.4147 2459.4147 42000 -58298.428 -58298.428 -58625.436 -58625.436 316.2701 316.2701 45331.23 45331.23 -2385.0344 -2385.0344 Loop time of 178.288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.485 ns/day, 49.525 hours/ns, 5.609 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.78 | 177.78 | 177.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.37176 | 0.37176 | 0.37176 | 0.0 | 0.21 Other | | 0.03684 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54212e+06 ave 1.54212e+06 max 1.54212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542124 Ave neighs/atom = 192.76550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912955915052, Press = -2.56422854939005 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58298.428 -58298.428 -58625.436 -58625.436 316.2701 316.2701 45331.23 45331.23 -2385.0344 -2385.0344 43000 -58307.468 -58307.468 -58629.205 -58629.205 311.17202 311.17202 45285.151 45285.151 1657.0109 1657.0109 Loop time of 193.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.446 ns/day, 53.858 hours/ns, 5.158 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.38 | 193.38 | 193.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 0.19 Other | | 0.03747 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54055e+06 ave 1.54055e+06 max 1.54055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540552 Ave neighs/atom = 192.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944235453266, Press = 1.1318542647349 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58307.468 -58307.468 -58629.205 -58629.205 311.17202 311.17202 45285.151 45285.151 1657.0109 1657.0109 44000 -58308.679 -58308.679 -58631.291 -58631.291 312.01747 312.01747 45290.71 45290.71 991.77407 991.77407 Loop time of 196.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.594 hours/ns, 5.088 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.93 | 195.93 | 195.93 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1443 | 0.1443 | 0.1443 | 0.0 | 0.07 Output | 7.73e-05 | 7.73e-05 | 7.73e-05 | 0.0 | 0.00 Modify | 0.43212 | 0.43212 | 0.43212 | 0.0 | 0.22 Other | | 0.03719 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54216e+06 ave 1.54216e+06 max 1.54216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542158 Ave neighs/atom = 192.76975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959879142619, Press = -3.94629461643868 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58308.679 -58308.679 -58631.291 -58631.291 312.01747 312.01747 45290.71 45290.71 991.77407 991.77407 45000 -58300.02 -58300.02 -58630.935 -58630.935 320.04913 320.04913 45317.619 45317.619 -1413.7343 -1413.7343 Loop time of 191.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.451 ns/day, 53.171 hours/ns, 5.224 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.82 | 190.82 | 190.82 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.07 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.41978 | 0.41978 | 0.41978 | 0.0 | 0.22 Other | | 0.03693 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54180e+06 ave 1.5418e+06 max 1.5418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541800 Ave neighs/atom = 192.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970131398034, Press = -0.515196152430522 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58300.02 -58300.02 -58630.935 -58630.935 320.04913 320.04913 45317.619 45317.619 -1413.7343 -1413.7343 46000 -58310.356 -58310.356 -58634.524 -58634.524 313.52313 313.52313 45287.432 45287.432 1090.7971 1090.7971 Loop time of 186.879 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.911 hours/ns, 5.351 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.3 | 186.3 | 186.3 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085098 | 0.085098 | 0.085098 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.43407 | 0.43407 | 0.43407 | 0.0 | 0.23 Other | | 0.05718 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54069e+06 ave 1.54069e+06 max 1.54069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540690 Ave neighs/atom = 192.58625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008262447957, Press = -1.42413742998194 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58310.356 -58310.356 -58634.524 -58634.524 313.52313 313.52313 45287.432 45287.432 1090.7971 1090.7971 47000 -58300.221 -58300.221 -58624.028 -58624.028 313.17432 313.17432 45319.436 45319.436 -1308.4063 -1308.4063 Loop time of 182.374 on 1 procs for 1000 steps with 8000 atoms Performance: 0.474 ns/day, 50.659 hours/ns, 5.483 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.83 | 181.83 | 181.83 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.382 | 0.382 | 0.382 | 0.0 | 0.21 Other | | 0.05767 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54169e+06 ave 1.54169e+06 max 1.54169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541692 Ave neighs/atom = 192.71150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034185465938, Press = -1.70932333470627 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58300.221 -58300.221 -58624.028 -58624.028 313.17432 313.17432 45319.436 45319.436 -1308.4063 -1308.4063 48000 -58306.483 -58306.483 -58628.168 -58628.168 311.12125 311.12125 45284.871 45284.871 1841.3848 1841.3848 Loop time of 167.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.517 ns/day, 46.442 hours/ns, 5.981 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.76 | 166.76 | 166.76 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085648 | 0.085648 | 0.085648 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.31009 | 0.31009 | 0.31009 | 0.0 | 0.19 Other | | 0.03662 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54165e+06 ave 1.54165e+06 max 1.54165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541648 Ave neighs/atom = 192.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038059260849, Press = 0.270011806422117 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58306.483 -58306.483 -58628.168 -58628.168 311.12125 311.12125 45284.871 45284.871 1841.3848 1841.3848 49000 -58303.967 -58303.967 -58629.957 -58629.957 315.28574 315.28574 45303.553 45303.553 -130.04262 -130.04262 Loop time of 163.925 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.535 hours/ns, 6.100 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.49 | 163.49 | 163.49 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082783 | 0.082783 | 0.082783 | 0.0 | 0.05 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.31116 | 0.31116 | 0.31116 | 0.0 | 0.19 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54284e+06 ave 1.54284e+06 max 1.54284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542838 Ave neighs/atom = 192.85475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.039634963257, Press = -3.9227170681226 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58303.967 -58303.967 -58629.957 -58629.957 315.28574 315.28574 45303.553 45303.553 -130.04262 -130.04262 50000 -58306.666 -58306.666 -58629.588 -58629.588 312.3185 312.3185 45322.003 45322.003 -1955.8772 -1955.8772 Loop time of 149.592 on 1 procs for 1000 steps with 8000 atoms Performance: 0.578 ns/day, 41.553 hours/ns, 6.685 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 | 149.17 | 149.17 | 149.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081208 | 0.081208 | 0.081208 | 0.0 | 0.05 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.30447 | 0.30447 | 0.30447 | 0.0 | 0.20 Other | | 0.03634 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541532 Ave neighs/atom = 192.69150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014385435868, Press = 0.322600914227147 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58306.666 -58306.666 -58629.588 -58629.588 312.3185 312.3185 45322.003 45322.003 -1955.8772 -1955.8772 51000 -58307.463 -58307.463 -58632.5 -58632.5 314.36332 314.36332 45278.681 45278.681 2130.4382 2130.4382 Loop time of 146.238 on 1 procs for 1000 steps with 8000 atoms Performance: 0.591 ns/day, 40.622 hours/ns, 6.838 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.14 | 145.14 | 145.14 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082486 | 0.082486 | 0.082486 | 0.0 | 0.06 Output | 0.0010255 | 0.0010255 | 0.0010255 | 0.0 | 0.00 Modify | 0.97464 | 0.97464 | 0.97464 | 0.0 | 0.67 Other | | 0.03837 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540482 Ave neighs/atom = 192.56025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.002826017737, Press = -1.58671028321521 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58307.463 -58307.463 -58632.5 -58632.5 314.36332 314.36332 45278.681 45278.681 2130.4382 2130.4382 52000 -58299.996 -58299.996 -58627.909 -58627.909 317.1449 317.1449 45326.726 45326.726 -2110.2197 -2110.2197 Loop time of 145.097 on 1 procs for 1000 steps with 8000 atoms Performance: 0.595 ns/day, 40.305 hours/ns, 6.892 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.67 | 144.67 | 144.67 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080342 | 0.080342 | 0.080342 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.30794 | 0.30794 | 0.30794 | 0.0 | 0.21 Other | | 0.03564 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54193e+06 ave 1.54193e+06 max 1.54193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541928 Ave neighs/atom = 192.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.007448180176, Press = -1.48739395102503 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58299.996 -58299.996 -58627.909 -58627.909 317.1449 317.1449 45326.726 45326.726 -2110.2197 -2110.2197 53000 -58309.95 -58309.95 -58630.783 -58630.783 310.29831 310.29831 45282.251 45282.251 1825.3175 1825.3175 Loop time of 148.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.126 hours/ns, 6.754 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 | 147.64 | 147.64 | 147.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081254 | 0.081254 | 0.081254 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.30291 | 0.30291 | 0.30291 | 0.0 | 0.20 Other | | 0.03593 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54073e+06 ave 1.54073e+06 max 1.54073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540734 Ave neighs/atom = 192.59175 Neighbor list builds = 0 Dangerous builds = 0 45300.9774878002 LAMMPS calculation completed