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 = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000447989 secs Initial system volume: 68416.6339905204 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 -11227.845 -11227.845 -11400.054 -11400.054 333.15 333.15 68416.634 68416.634 2688.5331 2688.5331 1000 -11049.318 -11049.318 -11224.804 -11224.804 339.48891 339.48891 69873.809 69873.809 -183.30169 -183.30169 Loop time of 26.2265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.285 hours/ns, 38.129 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.769 | 25.769 | 25.769 | 0.0 | 98.25 Neigh | 0.035986 | 0.035986 | 0.035986 | 0.0 | 0.14 Comm | 0.077727 | 0.077727 | 0.077727 | 0.0 | 0.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.32431 | 0.32431 | 0.32431 | 0.0 | 1.24 Other | | 0.01974 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 533402 ave 533402 max 533402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533402 Ave neighs/atom = 133.351 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -11049.318 -11049.318 -11224.804 -11224.804 339.48891 339.48891 69873.809 69873.809 -183.30169 -183.30169 2000 -11065.535 -11065.535 -11234.645 -11234.645 327.15487 327.15487 69798.608 69798.608 -202.71448 -202.71448 Loop time of 28.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.797 hours/ns, 35.628 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.543 | 27.543 | 27.543 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.60 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33685 | 0.33685 | 0.33685 | 0.0 | 1.20 Other | | 0.01994 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 533654 ave 533654 max 533654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533654 Ave neighs/atom = 133.413 Neighbor list builds = 0 Dangerous buil 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 -11145.87 -11145.87 -11274.601 -11274.601 249.03906 249.03906 69482.965 69482.965 -767.52396 -767.52396 3000 -11139.523 -11139.523 -11272.16 -11272.16 256.59549 256.59549 69406.051 69406.051 883.88258 883.88258 Loop time of 28.0623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.635 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.475 | 27.475 | 27.475 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13885 | 0.13885 | 0.13885 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36801 | 0.36801 | 0.36801 | 0.0 | 1.31 Other | | 0.08014 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 535960 ave 535960 max 535960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535960 Ave neighs/atom = 133.99 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 -11139.523 -11139.523 -11272.16 -11272.16 256.59549 256.59549 69406.051 69406.051 883.88258 883.88258 4000 -11142.655 -11142.655 -11273.325 -11273.325 252.78985 252.78985 69456.012 69456.012 -166.44367 -166.44367 Loop time of 27.6032 on 1 procs for 1000 steps with 4000 atoms Performance: 3.130 ns/day, 7.668 hours/ns, 36.228 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.017 | 27.017 | 27.017 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.43 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39685 | 0.39685 | 0.39685 | 0.0 | 1.44 Other | | 0.07018 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 535954 ave 535954 max 535954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535954 Ave neighs/atom = 133.988 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 -11142.655 -11142.655 -11273.325 -11273.325 252.78985 252.78985 69456.012 69456.012 -166.44367 -166.44367 5000 -11144.778 -11144.778 -11274.979 -11274.979 251.88244 251.88244 69472.556 69472.556 -554.27207 -554.27207 Loop time of 29.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.118 hours/ns, 34.217 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdowakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.19 | 27.19 | 27.19 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098183 | 0.098183 | 0.098183 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22725 | 0.22725 | 0.22725 | 0.0 | 0.83 Other | | 0.02008 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 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: 534422 ave 534422 max 534422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534422 Ave neighs/atom = 133.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.907238702634, Press = -503.851038528851 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 -11064.137 -11064.137 -11233.724 -11233.724 328.07824 328.07824 69790.175 69790.175 83.903788 83.903788 6000 -11055.713 -11055.713 -11231.22 -11231.22 339.53111 339.53111 69897.374 69897.374 -1191.8331 -1191.8331 Loop time of 28.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.054 ns/day, 7.859 hours/ns, 35.347 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.9 | 27.9 | 27.9 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038135 | 0.038135 | 0.038135 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31224 | 0.31224 | 0.31224 | 0.0 | 1.10 Other | | 0.04041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 534426 ave 534426 max 534426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534426 Ave neighs/atom = 133.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035501316194, Press = -34.5911058463809 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 -11055.713 -11055.713 -11231.22 -11231.22 339.53111 339.53111 69897.374 69897.374 -1191.8331 -1191.8331 7000 -11063.307 -11063.307 -11236.203 -11236.203 334.48 334.48 69736.185 69736.185 561.81178 561.81178 Loop time of 27.3608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.158 ns/day, 7.600 hours/ns, 36.549 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.877 | 26.877 | 26.877 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058323 | 0.058323 | 0.058323 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36027 | 0.36027 | 0.36027 | 0.0 | 1.32 Other | | 0.0647 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 534218 ave 534218 max 534218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534218 Ave neighs/atom = 133.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910956912401, Press = -3.18953830725384 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 -11063.307 -11063.307 -11236.203 -11236.203 334.48 334.48 69736.185 69736.185 561.81178 561.81178 8000 -11056.677 -11056.677 -11232.534 -11232.534 340.20651 340.20651 69937.313 69937.313 -2024.6481 -2024.6481 Loop time of 27.13 on 1 procs for 1000 steps with 4000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.860 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.688 | 26.688 | 26.688 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03772 | 0.03772 | 0.03772 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38379 | 0.38379 | 0.38379 | 0.0 | 1.41 Other | | 0.02042 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 534454 ave 534454 max 534454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534454 Ave neighs/atom = 133.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684971382854, Press = -10.5705411500964 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 -11056.677 -11056.677 -11232.534 -11232.534 340.20651 340.20651 69937.313 69937.313 -2024.6481 -2024.6481 9000 -11065.898 -11065.898 -11233.885 -11233.885 324.98152 324.98152 69681.575 69681.575 1775.9006 1775.9006 Loop time of 27.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.652 hours/ns, 36.300 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.977 | 26.977 | 26.977 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12849 | 0.12849 | 0.12849 | 0.0 | 0.47 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.42304 | 0.42304 | 0.42304 | 0.0 | 1.54 Other | | 0.02029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 534052 ave 534052 max 534052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534052 Ave neighs/atom = 133.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.535788639731, Press = -5.32851321900815 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 -11065.898 -11065.898 -11233.885 -11233.885 324.98152 324.98152 69681.575 69681.575 1775.9006 1775.9006 10000 -11058.955 -11058.955 -11230.588 -11230.588 332.03607 332.03607 69821.997 69821.997 -23.055733 -23.055733 Loop time of 28.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 3.061 ns/day, 7.840 hours/ns, 35.431 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.633 | 27.633 | 27.633 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097986 | 0.097986 | 0.097986 | 0.0 | 0.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41202 | 0.41202 | 0.41202 | 0.0 | 1.46 Other | | 0.08033 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 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: 534792 ave 534792 max 534792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534792 Ave neighs/atom = 133.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.528255079815, Press = -6.19250668814907 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 -11058.955 -11058.955 -11230.588 -11230.588 332.03607 332.03607 69821.997 69821.997 -23.055733 -23.055733 11000 -11064.206 -11064.206 -11231.87 -11231.87 324.35805 324.35805 69801.282 69801.282 83.464972 83.464972 Loop time of 27.3872 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.608 hours/ns, 36.513 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.705 | 26.705 | 26.705 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.48333 | 0.48333 | 0.48333 | 0.0 | 1.76 Other | | 0.08051 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 534120 ave 534120 max 534120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534120 Ave neighs/atom = 133.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846976102907, Press = -0.716953523364895 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 -11064.206 -11064.206 -11231.87 -11231.87 324.35805 324.35805 69801.282 69801.282 83.464972 83.464972 12000 -11060.576 -11060.576 -11233.056 -11233.056 333.67479 333.67479 69796.284 69796.284 95.734896 95.734896 Loop time of 25.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.385 ns/day, 7.090 hours/ns, 39.180 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.085 | 25.085 | 25.085 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037368 | 0.037368 | 0.037368 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36114 | 0.36114 | 0.36114 | 0.0 | 1.41 Other | | 0.04 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 534528 ave 534528 max 534528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534528 Ave neighs/atom = 133.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941188244607, Press = -9.0609706761671 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 -11060.576 -11060.576 -11233.056 -11233.056 333.67479 333.67479 69796.284 69796.284 95.734896 95.734896 13000 -11059.834 -11059.834 -11230.519 -11230.519 330.20169 330.20169 69912.289 69912.289 -1452.7523 -1452.7523 Loop time of 26.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.125 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.58 | 25.58 | 25.58 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13806 | 0.13806 | 0.13806 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37078 | 0.37078 | 0.37078 | 0.0 | 1.41 Other | | 0.1408 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 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: 534386 ave 534386 max 534386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534386 Ave neighs/atom = 133.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158483794416, Press = 2.8257872592461 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 -11059.834 -11059.834 -11230.519 -11230.519 330.20169 330.20169 69912.289 69912.289 -1452.7523 -1452.7523 14000 -11055.744 -11055.744 -11230.26 -11230.26 337.61423 337.61423 69819.007 69819.007 137.97774 137.97774 Loop time of 26.2502 on 1 procs for 1000 steps with 4000 atoms Performance: 3.291 ns/day, 7.292 hours/ns, 38.095 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.351 | 25.351 | 25.351 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.66176 | 0.66176 | 0.66176 | 0.0 | 2.52 Other | | 0.1002 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 534134 ave 534134 max 534134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534134 Ave neighs/atom = 133.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158712601983, Press = -2.2172467946744 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 -11055.744 -11055.744 -11230.26 -11230.26 337.61423 337.61423 69819.007 69819.007 137.97774 137.97774 15000 -11060.127 -11060.127 -11231.647 -11231.647 331.81738 331.81738 69820.526 69820.526 -166.46904 -166.46904 Loop time of 27.2824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.167 ns/day, 7.578 hours/ns, 36.654 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.802 | 26.802 | 26.802 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038035 | 0.038035 | 0.038035 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38202 | 0.38202 | 0.38202 | 0.0 | 1.40 Other | | 0.06041 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 534122 ave 534122 max 534122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534122 Ave neighs/atom = 133.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172062765185, Press = -3.69680578254702 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 -11060.127 -11060.127 -11231.647 -11231.647 331.81738 331.81738 69820.526 69820.526 -166.46904 -166.46904 16000 -11062.249 -11062.249 -11233.573 -11233.573 331.43758 331.43758 69753.639 69753.639 669.99548 669.99548 Loop time of 26.0995 on 1 procs for 1000 steps with 4000 atoms Performance: 3.310 ns/day, 7.250 hours/ns, 38.315 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.46 | 25.46 | 25.46 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17743 | 0.17743 | 0.17743 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44181 | 0.44181 | 0.44181 | 0.0 | 1.69 Other | | 0.02026 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 534068 ave 534068 max 534068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534068 Ave neighs/atom = 133.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119773833957, Press = -0.458595108345238 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 -11062.249 -11062.249 -11233.573 -11233.573 331.43758 331.43758 69753.639 69753.639 669.99548 669.99548 17000 -11058.663 -11058.663 -11231.182 -11231.182 333.74867 333.74867 69866.598 69866.598 -798.23526 -798.23526 Loop time of 26.0469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.235 hours/ns, 38.392 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.364 | 25.364 | 25.364 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13708 | 0.13708 | 0.13708 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40712 | 0.40712 | 0.40712 | 0.0 | 1.56 Other | | 0.1383 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 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: 534694 ave 534694 max 534694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534694 Ave neighs/atom = 133.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.099807234377, Press = -2.22861042647267 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 -11058.663 -11058.663 -11231.182 -11231.182 333.74867 333.74867 69866.598 69866.598 -798.23526 -798.23526 18000 -11063.393 -11063.393 -11235.705 -11235.705 333.35035 333.35035 69765.195 69765.195 248.71974 248.71974 Loop time of 26.0106 on 1 procs for 1000 steps with 4000 atoms Performance: 3.322 ns/day, 7.225 hours/ns, 38.446 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.542 | 25.542 | 25.542 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097866 | 0.097866 | 0.097866 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31089 | 0.31089 | 0.31089 | 0.0 | 1.20 Other | | 0.06024 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 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: 534174 ave 534174 max 534174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534174 Ave neighs/atom = 133.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928317099556, Press = -2.57642397779473 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 -11063.393 -11063.393 -11235.705 -11235.705 333.35035 333.35035 69765.195 69765.195 248.71974 248.71974 19000 -11058.291 -11058.291 -11231.257 -11231.257 334.61612 334.61612 69817.227 69817.227 37.17316 37.17316 Loop time of 26.7263 on 1 procs for 1000 steps with 4000 atoms Performance: 3.233 ns/day, 7.424 hours/ns, 37.416 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 | 25.994 | 25.994 | 25.994 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057618 | 0.057618 | 0.057618 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.57465 | 0.57465 | 0.57465 | 0.0 | 2.15 Other | | 0.1003 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 534548 ave 534548 max 534548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534548 Ave neighs/atom = 133.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Te.044956518016, Press = -0.753433792814782 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 -11103.084 -11103.084 -11253.235 -11253.235 290.4765 290.4765 69609.245 69609.245 243.65675 243.65675 20000 -11102.671 -11102.671 -11255.037 -11255.037 294.76146 294.76146 69621.138 69621.138 -135.0244 -135.0244 Loop time of 25.5152 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.088 hours/ns, 39.192 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.097 | 25.097 | 25.097 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0979 | 0.0979 | 0.0979 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28036 | 0.28036 | 0.28036 | 0.0 | 1.10 Other | | 0.03987 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 535414 ave 535414 max 535414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535414 Ave neighs/atom = 133.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112075346128, Press = -2.4702665153692 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 -11102.671 -11102.671 -11255.037 -11255.037 294.76146 294.76146 69621.138 69621.138 -135.0244 -135.0244 21000 -11097.138 -11097.138 -11251.436 -11251.436 298.49954 298.49954 69700.335 69700.335 -937.76491 -937.76491 Loop time of 25.0523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.959 hours/ns, 39.916 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.372 | 24.372 | 24.372 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48163 | 0.48163 | 0.48163 | 0.0 | 1.92 Other | | 0.08061 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 535538 ave 535538 max 535538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535538 Ave neighs/atom = 133.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116767596924, Press = -1.79408749017602 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 -11097.138 -11097.138 -11251.436 -11251.436 298.49954 298.49954 69700.335 69700.335 -937.76491 -937.76491 22000 -11101.919 -11101.919 -11251.674 -11251.674 289.71061 289.71061 69676.872 69676.872 -649.1195 -649.1195 Loop time of 25.6655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.366 ns/day, 7.129 hours/ns, 38.963 timesteps9.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.8 | 24.8 | 24.8 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09854 | 0.09854 | 0.09854 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37668 | 0.37668 | 0.37668 | 0.0 | 1.49 Other | | 0.02016 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 534946 ave 534946 max 534946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534946 Ave neighs/atom = 133.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.593103047924, Press = -2.45734439847004 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 -11082.304 -11082.304 -11243.697 -11243.697 312.22511 312.22511 69642.006 69642.006 1109.9138 1109.9138 23000 -11082.752 -11082.752 -11243.181 -11243.181 310.36139 310.36139 69843.525 69843.525 -2040.426 -2040.426 Loop time of 25.7548 on 1 procs for 1000 steps with 4000 atoms Performance: 3.355 ns/day, 7.154 hours/ns, 38.828 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.207 | 25.207 | 25.207 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039237 | 0.039237 | 0.039237 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44833 | 0.44833 | 0.44833 | 0.0 | 1.74 Other | | 0.06044 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 535322 ave 535322 max 535322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535322 Ave neighs/atom = 133.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.660363569756, Press = -3.39642620714117 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 -11082.752 -11082.752 -11243.181 -11243.181 310.36139 310.36139 69843.525 69843.525 -2040.426 -2040.426 24000 -11076.478 -11076.478 -11240.978 -11240.978 318.23601 318.23601 69729.44 69729.44 103.82354 103.82354 Loop time of 25.7296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.358 ns/day, 7.147 hours/ns, 38.866 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.28 | 25.28 | 25.28 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05855 | 0.05855 | 0.05855 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35083 | 0.35083 | 0.35083 | 0.0 | 1.36 Other | | 0.04005 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 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: 534644 ave 534644 max 534644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534644 Ave neighs/atom = 133.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.677672598787, Press = -1.35254870832096 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 -11076.478 -11076.478 -11240.978 -11240.978 318.23601 318.23601 69729.44 69729.44 103.82354 103.82354 25000 -11078.012 -11078.012 -11242.006 -11242.006 317.25595 317.25595 69647.599 69647.599 1225.0401 1225.0401 Loop time of 25.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 3.331 ns/day, 7.204 hours/ns, 38.557 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.444 | 25.444 | 25.444 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068439 | 0.068439 | 0.068439 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40297 | 0.40297 | 0.40297 | 0.0 | 1.55 Other | | 0.02022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 534880 ave 534880 max 534880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534880 Ave neighs/atom = 133.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.72268493851, Press = -0.4799076186691 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 -11078.012 -11078.012 -11242.006 -11242.006 317.25595 317.25595 69647.599 69647.599 1225.0401 1225.0401 26000 -11082.46 -11082.46 -11244.438 -11244.438 313.35712 313.35712 69769.492 69769.492 -1067.9962 -1067.9962 Loop time of 24.873 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.204 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 | 24.351 | 24.351 | 24.351 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059173 | 0.059173 | 0.059173 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39266 | 0.39266 | 0.39266 | 0.0 | 1.58 Other | | 0.0705 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 535160 ave 535160 max 535160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535160 Ave neighs/atom = 133.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732633684389, Press = -2.40012480647989 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 -11082.46 -11082.46 -11244.438 -11244.438 313.35712 313.35712 69769.492 69769.492 -1067.9962 -1067.9962 27000 -11079.914 -11079.914 -11242.88 -11242.88 315.27026 315.27026 69740.568 69740.568 -370.14936 -370.14936 Loop time of 25.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.139 hours/ns, 38.911 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.151 | 25.151 | 25.151 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.39 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.40732 | 0.40732 | 0.40732 | 0.0 | 1.58 Other | | 0.04 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 534820 ave 534820 max 534820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534820 Ave neighs/atom = 133.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.764573022924, Press = 0.45343013923298 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 -11079.914 -11079.914 -11242.88 -11242.88 315.27026 315.27026 69740.568 69740.568 -370.14936 -370.14936 28000 -11081.911 -11081.911 -11243.57 -11243.57 312.74115 312.74115 69658.64 69658.64 788.52612 788.52612 Loop time of 24.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.490 ns/day, 6.876 hours/ns, 40.398 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 | 24.183 | 24.183 | 24.183 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078706 | 0.078706 | 0.078706 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43146 | 0.43146 | 0.43146 | 0.0 | 1.74 Other | | 0.06001 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 534798 ave 534798 max 534798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534798 Ave neighs/atom = 133.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802984770222, Press = -0.297736892706212 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 -11081.911 -11081.911 -11243.57 -11243.57 312.74115 312.74115 69658.64 69658.64 788.52612 788.52612 29000 -11078.257 -11078.257 -11245.056 -11245.056 322.6837 322.6837 69704.593 69704.593 9.3221574 9.3221574 Loop time of 24.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.556 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.071 | 24.071 | 24.071 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058442 | 0.058442 | 0.058442 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48739 | 0.48739 | 0.48739 | 0.0 | 1.98 Other | | 0.04001 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 534988 ave 534988 max 534988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534988 Ave neighs/atom = 133.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835807057567, Press = -1.79343007055375 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 -11078.257 -11078.257 -11245.056 -11245.056 322.6837 322.6837 69704.593 69704.593 9.3221574 9.3221574 30000 -11082.918 -11082.918 -11243.837 -11243.837 311.30917 311.30917 69684.937 69684.937 322.55738 322.55738 Loop time of 26.7502 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.431 hours/ns, 37.383 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.2 | 26.2 | 26.2 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069186 | 0.069186 | 0.069186 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42103 | 0.42103 | 0.42103 | 0.0 | 1.57 Other | | 0.06021 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 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: 534994 ave 534994 max 534994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534994 Ave neighs/atom = 133.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823390014726, Press = -1.47506805286358 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 -11082.918 -11082.918 -11243.837 -11243.837 311.30917 311.30917 69684.937 69684.937 322.55738 322.55738 31000 -11082.795 -11082.795 -11242.326 -11242.326 308.62363 308.62363 69725.032 69725.032 -158.4115 -158.4115 Loop time of 24.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.457 ns/day, 6.943 hours/ns, 40.007 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.245 | 24.245 | 24.245 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19888 | 0.19888 | 0.19888 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4714 | 0.4714 | 0.4714 | 0.0 | 1.89 Other | | 0.08026 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 534978 ave 534978 max 534978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534978 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830028683788, Press = -0.579954151568874 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 -11082.795 -11082.795 -11242.326 -11242.326 308.62363 308.62363 69725.032 69725.032 -158.4115 -158.4115 32000 -11085.763 -11085.763 -11248.724 -11248.724 315.25761 315.25761 69569.86 69569.86 1617.4794 1617.4794 Loop time of 26.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.274 hours/ns, 38.190 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.531 | 25.531 | 25.531 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43146 | 0.43146 | 0.43146 | 0.0 | 1.65 Other | | 0.08012 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 534814 ave 534814 max 534814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534814 Ave neighs/atom = 133.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873750234242, Press = 0.68724304051311 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 -11085.763 -11085.763 -11248.724 -11248.724 315.25761 315.25761 69569.86 69569.86 1617.4794 1617.4794 33000 -11081.983 -11081.983 -11239.339 -11239.339 304.41568 304.41568 69675.816 69675.816 1006.3614 1006.3614 Loop time of 25.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.354 ns/day, 7.156 hours/ns, 38.815 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.102 | 25.102 | 25.102 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13892 | 0.13892 | 0.13892 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43937 | 0.43937 | 0.43937 | 0.0 | 1.71 Other | | 0.08263 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 535274 ave 535274 max 535274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535274 Ave neighs/atom = 133.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917601694391, Press = -1.47541222281883 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 -11081.983 -11081.983 -11239.339 -11239.339 304.41568 304.41568 69675.816 69675.816 1006.3614 1006.3614 34000 -11084.973 -11084.973 -11244.563 -11244.563 308.738 308.738 69704.565 69704.565 -119.93829 -119.93829 Loop time of 25.1438 on 1 procs for 1000 steps with 4000 atoms Performance: 3.436 ns/day, 6.984 hours/ns, 39.771 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.546 | 24.546 | 24.546 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43293 | 0.43293 | 0.43293 | 0.0 | 1.72 Other | | 0.04016 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 534924 ave 534924 max 534924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534924 Ave neighs/atom = 133.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916708576191, Press = -0.41716736570826 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 -11084.973 -11084.973 -11244.563 -11244.563 308.738 308.738 69704.565 69704.565 -119.93829 -119.93829 35000 -11077.751 -11077.751 -11242.844 -11242.844 319.38314 319.38314 69682.433 69682.433 584.14028 584.14028 Loop time of 24.5027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.806 hours/ns, 40.812 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.001 | 24.001 | 24.001 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098151 | 0.098151 | 0.098151 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34684 | 0.34684 | 0.34684 | 0.0 | 1.42 Other | | 0.05657 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 534944 ave 534944 max 534944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534944 Ave neighs/atom = 133.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924580952537, Press = 0.482505582623988 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 -11077.751 -11077.751 -11242.844 -11242.844 319.38314 319.38314 69682.433 69682.433 584.14028 584.14028 36000 -11078.5 -11078.5 -11238.32 -11238.32 309.18294 309.18294 69756.416 69756.416 -86.517153 -86.517153 Loop time of 24.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.580 ns/day, 6.705 hours/ns, 41.431 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.534 | 23.534 | 23.534 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099547 | 0.099547 | 0.099547 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44262 | 0.44262 | 0.44262 | 0.0 | 1.83 Other | | 0.06061 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 534934 ave 534934 max 534934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534934 Ave neighs/atom = 133.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890602738535, Press = -0.794623968903017 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 -11078.5 -11078.5 -11238.32 -11238.32 309.18294 309.18294 69756.416 69756.416 -86.517153 -86.517153 37000 -11080.343 -11080.343 -11241.784 -11241.784 312.31789 312.31789 69732.63 69732.63 -145.5968 -145.5968 Loop time of 23.7748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.634 ns/day, 6.604 hours/ns, 42.061 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.292 | 23.292 | 23.292 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081285 | 0.081285 | 0.081285 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 1.44 Other | | 0.06019 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 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: 534768 ave 534768 max 534768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534768 Ave neighs/atom = 133.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895415448825, Press = -0.140608956692409 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 -11080.343 -11080.343 -11241.784 -11241.784 312.31789 312.31789 69732.63 69732.63 -145.5968 -145.5968 38000 -11077.896 -11077.896 -11241.275 -11241.275 316.06805 316.06805 69724.113 69724.113 83.166143 83.166143 Loop time of 23.9337 on 1 procs for 1000 steps with 4000 atoms Performance: 3.610 ns/day, 6.648 hours/ns, 41.782 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.433 | 23.433 | 23.433 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36142 | 0.36142 | 0.36142 | 0.0 | 1.51 Other | | 0.02032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 534748 ave 534748 max 534748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534748 Ave neighs/atom = 133.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987658162578, Press = -1.27251762776941 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 -11077.896 -11077.896 -11241.275 -11241.275 316.06805 316.06805 69724.113 69724.113 83.166143 83.166143 39000 -11079.755 -11079.755 -11243.539 -11243.539 316.8509 316.8509 69752.02 69752.02 -667.86989 -667.86989 Loop time of 23.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.674 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 | 22.713 | 22.713 | 22.713 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17855 | 0.17855 | 0.17855 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43168 | 0.43168 | 0.43168 | 0.0 | 1.84 Other | | 0.1103 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 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: 534768 ave 534768 max 534768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534768 Ave neighs/atom = 133.692 Neighbor list builds = 0 Dangerous builds = 0 69717.8950077122 LAMMPS calculation completed