LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00036788 secs Initial system volume: 43600.0226057633 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.132 -17669.132 -17799.988 -17799.988 253.15 253.15 43600.023 43600.023 3205.965 3205.965 1000 -17526.148 -17526.148 -17664.9 -17664.9 268.42514 268.42514 44066.77 44066.77 -2154.0983 -2154.0983 Loop time of 41.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.754 | 40.754 | 40.754 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19528 | 0.19528 | 0.19528 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.53018 | 0.53018 | 0.53018 | 0.0 | 1.28 Other | | 0.08124 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17526.148 -17526.148 -17664.9 -17664.9 268.42514 268.42514 44066.77 44066.77 -2154.0983 -2154.0983 2000 -17537.615 -17537.615 -17666.563 -17666.563 249.45969 249.45969 43996.235 43996.235 82.533443 82.533443 Loop time of 41.0053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.390 hours/ns, 24.387 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.104 | 40.104 | 40.104 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2042 | 0.2042 | 0.2042 | 0.0 | 0.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.60491 | 0.60491 | 0.60491 | 0.0 | 1.48 Other | | 0.09216 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675540 ave 675540 max 675540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675540 Ave neighs/atom = 168.885 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.615 -17537.615 -17666.563 -17666.563 249.45969 249.45969 43996.235 43996.235 82.533443 82.533443 3000 -17532.974 -17532.974 -17663.916 -17663.916 253.31602 253.31602 43997.576 43997.576 414.10371 414.10371 Loop time of 40.6167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.620 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.903 | 39.903 | 39.903 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22312 | 0.22312 | 0.22312 | 0.0 | 0.55 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44895 | 0.44895 | 0.44895 | 0.0 | 1.11 Other | | 0.04126 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677164 ave 677164 max 677164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677164 Ave neighs/atom = 169.291 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17532.974 -17532.974 -17663.916 -17663.916 253.31602 253.31602 43997.576 43997.576 414.10371 414.10371 4000 -17534.517 -17534.517 -17662.048 -17662.048 246.71761 246.71761 43990.202 43990.202 736.06412 736.06412 Loop time of 40.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.236 hours/ns, 24.723 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.613 | 39.613 | 39.613 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2037 | 0.2037 | 0.2037 | 0.0 | 0.50 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.51996 | 0.51996 | 0.51996 | 0.0 | 1.29 Other | | 0.1114 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677580 ave 677580 max 677580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677580 Ave neighs/atom = 169.395 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17534.517 -17534.517 -17662.048 -17662.048 246.71761 246.71761 43990.202 43990.202 736.06412 736.06412 5000 -17534.319 -17534.319 -17667.262 -17667.262 257.18788 257.18788 43992.438 43992.438 244.23739 244.23739 Loop time of 40.2389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.177 hours/ns, 24.852 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.549 | 39.549 | 39.549 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19895 | 0.19895 | 0.19895 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43939 | 0.43939 | 0.43939 | 0.0 | 1.09 Other | | 0.05123 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676624 ave 676624 max 676624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676624 Ave neighs/atom = 169.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.076825060296, Press = -123.638738529853 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17534.319 -17534.319 -17667.262 -17667.262 257.18788 257.18788 43992.438 43992.438 244.23739 244.23739 6000 -17532.895 -17532.895 -17668.967 -17668.967 263.24143 263.24143 44011.362 44011.362 -604.24665 -604.24665 Loop time of 39.5753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.993 hours/ns, 25.268 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.833 | 38.833 | 38.833 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18377 | 0.18377 | 0.18377 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46664 | 0.46664 | 0.46664 | 0.0 | 1.18 Other | | 0.09146 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677716 ave 677716 max 677716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677716 Ave neighs/atom = 169.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945419567881, Press = 8.12500058308922 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17532.895 -17532.895 -17668.967 -17668.967 263.24143 263.24143 44011.362 44011.362 -604.24665 -604.24665 7000 -17536.614 -17536.614 -17666.151 -17666.151 250.598 250.598 44040.094 44040.094 -1507.1037 -1507.1037 Loop time of 38.541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.946 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.76 | 37.76 | 37.76 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29411 | 0.29411 | 0.29411 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42575 | 0.42575 | 0.42575 | 0.0 | 1.10 Other | | 0.06135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677554 ave 677554 max 677554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677554 Ave neighs/atom = 169.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187166377919, Press = -20.2078249239641 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17536.614 -17536.614 -17666.151 -17666.151 250.598 250.598 44040.094 44040.094 -1507.1037 -1507.1037 8000 -17532.207 -17532.207 -17665.628 -17665.628 258.11132 258.11132 43952.903 43952.903 2003.608 2003.608 Loop time of 38.4845 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.690 hours/ns, 25.984 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.655 | 37.655 | 37.655 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19352 | 0.19352 | 0.19352 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57494 | 0.57494 | 0.57494 | 0.0 | 1.49 Other | | 0.06139 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675966 ave 675966 max 675966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675966 Ave neighs/atom = 168.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.105615777772, Press = -12.393201898745 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17532.207 -17532.207 -17665.628 -17665.628 258.11132 258.11132 43952.903 43952.903 2003.608 2003.608 9000 -17533.514 -17533.514 -17665.691 -17665.691 255.70568 255.70568 43994.859 43994.859 316.52445 316.52445 Loop time of 38.343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.651 hours/ns, 26.080 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.627 | 37.627 | 37.627 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52011 | 0.52011 | 0.52011 | 0.0 | 1.36 Other | | 0.08145 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 678872 ave 678872 max 678872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678872 Ave neighs/atom = 169.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.027167931536, Press = 9.01408823979123 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17533.514 -17533.514 -17665.691 -17665.691 255.70568 255.70568 43994.859 43994.859 316.52445 316.52445 10000 -17538.21 -17538.21 -17664.298 -17664.298 243.92531 243.92531 44018.424 44018.424 -633.05338 -633.05338 Loop time of 38.4623 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.684 hours/ns, 25.999 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.841 | 37.841 | 37.841 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 0.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.4656 | 0.4656 | 0.4656 | 0.0 | 1.21 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677340 ave 677340 max 677340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677340 Ave neighs/atom = 169.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858892081426, Press = -2.90158582095181 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17538.21 -17538.21 -17664.298 -17664.298 243.92531 243.92531 44018.424 44018.424 -633.05338 -633.05338 11000 -17535.069 -17535.069 -17667.022 -17667.022 255.27075 255.27075 43988.687 43988.687 381.57177 381.57177 Loop time of 38.6524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.737 hours/ns, 25.872 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.051 | 38.051 | 38.051 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.154 | 0.154 | 0.154 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3858 | 0.3858 | 0.3858 | 0.0 | 1.00 Other | | 0.0615 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676260 ave 676260 max 676260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676260 Ave neighs/atom = 169.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.642228942862, Press = -3.258808038598 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17535.069 -17535.069 -17667.022 -17667.022 255.27075 255.27075 43988.687 43988.687 381.57177 381.57177 12000 -17536.886 -17536.886 -17666.637 -17666.637 251.01159 251.01159 43985.668 43985.668 505.52187 505.52187 Loop time of 38.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.234 ns/day, 10.741 hours/ns, 25.862 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.957 | 37.957 | 37.957 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43508 | 0.43508 | 0.43508 | 0.0 | 1.13 Other | | 0.04139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677658 ave 677658 max 677658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677658 Ave neighs/atom = 169.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.679152078776, Press = 2.94612432708733 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17536.886 -17536.886 -17666.637 -17666.637 251.01159 251.01159 43985.668 43985.668 505.52187 505.52187 13000 -17537.001 -17537.001 -17668.226 -17668.226 253.86445 253.86445 44049.038 44049.038 -2067.2305 -2067.2305 Loop time of 37.9367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.538 hours/ns, 26.360 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.958 | 36.958 | 36.958 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21326 | 0.21326 | 0.21326 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60431 | 0.60431 | 0.60431 | 0.0 | 1.59 Other | | 0.1616 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677558 ave 677558 max 677558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677558 Ave neighs/atom = 169.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.489771262258, Press = -1.52985563363203 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17537.001 -17537.001 -17668.226 -17668.226 253.86445 253.86445 44049.038 44049.038 -2067.2305 -2067.2305 14000 -17531.534 -17531.534 -17662.312 -17662.312 252.99815 252.99815 43978.865 43978.865 1258.9914 1258.9914 Loop time of 37.1528 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.320 hours/ns, 26.916 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.573 | 36.573 | 36.573 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3046 | 0.3046 | 0.3046 | 0.0 | 0.82 Other | | 0.1416 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676866 ave 676866 max 676866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676866 Ave neighs/atom = 169.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.56848496352, Press = -3.25883463124411 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_et_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17467.713 -17467.713 -17628.753 -17628.753 311.54328 311.54328 44173.183 44173.183 -1873.051 -1873.051 15000 -17473.109 -17473.109 -17632.237 -17632.237 307.84213 307.84213 44092.923 44092.923 691.81006 691.81006 Loop time of 37.7039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.473 hours/ns, 26.522 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.973 | 36.973 | 36.973 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19391 | 0.19391 | 0.19391 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47536 | 0.47536 | 0.47536 | 0.0 | 1.26 Other | | 0.06151 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 667922 ave 667922 max 667922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667922 Ave neighs/atom = 166.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327968988949, Press = 2.93420003297216 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17473.109 -17473.109 -17632.237 -17632.237 307.84213 307.84213 44092.923 44092.923 691.81006 691.81006 16000 -17468.156 -17468.156 -17631.447 -17631.447 315.8969 315.8969 44108.579 44108.579 362.12935 362.12935 Loop time of 36.9693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.049 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.088 | 36.088 | 36.088 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19316 | 0.19316 | 0.19316 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6268 | 0.6268 | 0.6268 | 0.0 | 1.70 Other | | 0.06135 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670288 ave 670288 max 670288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670288 Ave neighs/atom = 167.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.345081570192, Press = -3.72272290496358 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17468.156 -17468.156 -17631.447 -17631.447 315.8969 315.8969 44108.579 44108.579 362.12935 362.12935 17000 -17470.901 -17470.901 -17631.306 -17631.306 310.31319 310.31319 44136.416 44136.416 -829.35452 -829.35452 Loop time of 34.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.701 hours/ns, 28.634 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.379 4.056 | 34.056 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1739 | 0.1739 | 0.1739 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44627 | 0.44627 | 0.44627 | 0.0 | 1.28 Other | | 0.08142 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676454 ave 676454 max 676454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676454 Ave neighs/atom = 169.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.521434464765, Press = -3.73300095176249 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17533.99 -17533.99 -17664.111 -17664.111 251.72734 251.72734 43971.636 43971.636 1302.4202 1302.4202 18000 -17535.793 -17535.793 -17666.735 -17666.735 253.31693 253.31693 43982.588 43982.588 637.16531 637.16531 Loop time of 36.0236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.007 hours/ns, 27.760 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.292 | 35.292 | 35.292 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20486 | 0.20486 | 0.20486 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46514 | 0.46514 | 0.46514 | 0.0 | 1.29 Other | | 0.06148 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677320 ave 677320 max 677320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677320 Ave neighs/atom = 169.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.574453717985, Press = 1.03101015737321 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17535.793 -17535.793 -17666.735 -17666.735 253.31693 253.31693 43982.588 43982.588 637.16531 637.16531 19000 -17530.39 -17530.39 -17661.043 -17661.043 252.7586 252.7586 44024.801 44024.801 -418.42939 -418.42939 Loop time of 36.5358 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.149 hours/ns, 27.370 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.935 | 35.935 | 35.935 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36465 | 0.36465 | 0.36465 | 0.0 | 1.00 Other | | 0.1013 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677990 ave 677990 max 677990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677990 Ave neighs/atom = 169.498 Neighbor list builds = 0 Daous builds = 0 flag: Temp = 332.9698197632, Press = 1.82509943678707 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17446.765 -17446.765 -17620.031 -17620.031 335.19539 335.19539 44200.849 44200.849 -1685.3377 -1685.3377 20000 -17454.202 -17454.202 -17625.928 -17625.928 332.21619 332.21619 44033.746 44033.746 3901.0901 3901.0901 Loop time of 34.8764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.688 hours/ns, 28.673 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 | 34.219 | 34.219 | 34.219 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19353 | 0.19353 | 0.19353 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42276 | 0.42276 | 0.42276 | 0.0 | 1.21 Other | | 0.04139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 666694 ave 666694 max 666694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666694 Ave neighs/atom = 166.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950466277815, Press = 2.87274245713448 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17454.202 -17454.202 -17625.928 -17625.928 332.21619 332.21619 44033.746 44033.746 3901.0901 3901.0901 21000 -17446.724 -17446.724 -17620.765 -17620.765 336.69297 336.69297 44208.366 44208.366 -1981.9734 -1981.9734 Loop time of 34.6709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.631 hours/ns, 28.843 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 | 33.894 | 33.894 | 33.894 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49276 | 0.49276 | 0.49276 | 0.0 | 1.42 Other | | 0.1014 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671638 ave 671638 max 671638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671638 Ave neighs/atom = 167.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818869401512, Press = 3.87253740920625 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17446.724 -17446.724 -17620.765 -17620.765 336.69297 336.69297 44208.366 44208.366 -1981.9734 -1981.9734 22000 -17453.165 -17453.165 -17624.484 -17624.484 331.42794 331.42794 44114.125 44114.125 1073.4259 1073.4259 Loop time of 32.9039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.140 hay, 9.429 hours/ns, 29.461 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.364 | 33.364 | 33.364 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17303 | 0.17303 | 0.17303 | 0.0 | 0.51 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38427 | 0.38427 | 0.38427 | 0.0 | 1.13 Other | | 0.02119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677370 ave 677370 max 677370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677370 Ave neighs/atom = 169.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.747289396863, Press = -0.230804639323828 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17535.844 -17535.844 -17666.158 -17666.158 252.1004 252.1004 44048.656 44048.656 -1816.8165 -1816.8165 23000 -17531.483 -17531.483 -17662.682 -17662.682 253.81453 253.81453 44004.543 44004.543 264.34708 264.34708 Loop time of 33.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.322 hours/ns, 29.797 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 | 32.979 | 32.979 | 32.979 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40761 | 0.40761 | 0.40761 | 0.0 | 1.21 Other | | 0.04133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675848 ave 675848 max 675848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675848 Ave neighs/atom = 168.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734530070749, Press = -4.50534457628582 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17531.483 -17531.483 -17662.682 -17662.682 253.81453 253.81453 44004.543 44004.543 264.34708 264.34708 24000 -17534.42 -17534.42 -17665.521 -17665.521 253.62357 253.62357 43969.533 43969.533 1326.2705 1326.2705 Loop time of 32.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.918 hours/ns, 31.148 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 | 31.557 | 31.557 | 31.557 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42398 | 0.42398 | 0.42398 | 0.0 | 1.32 Other | | 0.02122 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676672 ave 676672 max 676672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676672 Ave neighs/atom = 169.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.766151132715, Press = 0.703596524226625 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17534.42 -17534.42 -17665.521 -17665.521 253.62357 253.62357 43969.533 43969.533 1326.2705 1326.2705 25000 -17533.675 -17533.675 -17662.987 -17662.987 250.16346 250.16346 44020.552 44020.552 -447.23887 -447.23887 Loop time of 33.6906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.682 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.08 | 33.08 | 33.08 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41587 | 0.41587 | 0.41587 | 0.0 | 1.23 Other | | 0.08152 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 678082 ave 678082 max 678082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678082 Ave neighs/atom = 169.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856976380535, Press = 0.29149255194319 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17533.675 -17533.675 -17662.987 -17662.987 250.16346 250.16346 44020.552 44020.552 -447.23887 -447.23887 26000 -17535.051 -17535.051 -17666.771 -17666.771 254.8221 254.8221 44010.586 44010.586 -407.99454 -407.99454 Loop time of 29.8645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.893 ns/day, 8.296 hours/ns, 33.485 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 | 29.385 | 29.385 | 29.385 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052614 | 0.052614 | 0.052614 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40456 | 0.40456 | 0.40456 | 0.0 | 1.35 Other | | 0.02188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676230 ave 676230 max 676230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676230 Ave neighs/atom = 169.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901199705594, Press = -1.10713563096272 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17535.051 -17535.051 -17666.771 -17666.771 254.8221 254.8221 44010.586 268 44127.268 -312.62875 -312.62875 27000 -17470.504 -17470.504 -17629.858 -17629.858 308.28132 308.28132 44070.272 44070.272 1767.72 1767.72 Loop time of 30.327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.974 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.739 | 29.739 | 29.739 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44461 | 0.44461 | 0.44461 | 0.0 | 1.47 Other | | 0.04144 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669442 ave 669442 max 669442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669442 Ave neighs/atom = 167.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327107034214, Press = -0.892958851013672 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17470.504 -17470.504 -17629.858 -17629.858 308.28132 308.28132 44070.272 44070.272 1767.72 1767.72 28000 -17469.865 -17469.865 -17635.277 -17635.277 320.00169 320.00169 44146.508 44146.508 -1470.806 -1470.806 Loop time of 28.8563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.654 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.293 | 28.293 | 28.293 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20362 | 0.20362 | 0.20362 | 0.0 | 0.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3381 | 0.3381 | 0.3381 | 0.0 | 1.17 Other | | 0.02121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670742 ave 670742 max 670742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670742 Ave neighs/atom = 167.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409783226191, Press = -2.18372450949102 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17469.865 -17469.865 -17635.277 -17635.277 320.00169 320.00169 44146.508 44146.508 -1470.806 -1470.806 29000 -17468.569 -17468.569 -17629.661 -17629.661 311.64288 311.64288 44139.197 44139.197 -677.96396 -677.96396 Loop time of 29.6784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.911 ns/day, 8.244 hours/ns, 33.695 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.082 | 29.082 | 29.082 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072716 | 0.072716 | 0.072716 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46246 | 0.46246 | 0.46246 | 0.0 | 1.56 Other | | 0.06127 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669764 ave 669764 max 669764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669764 Ave neighs/atom = 167.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393498781908, Press = 0.670673236332855 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17468.569 -17468.569 -17629.661 -17629.661 311.64288 311.64288 44139.197 44139.197 -677.96396 -677.96396 30000 -17468.15 -17468.15 -17631.031 -17631.031 315.10355 315.10355 44070.381 44070.381 1781.0202 1781.0202 Loop time of 34.9701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.471 ns/day, 9.714 hours/ns, 28.596 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.269 | 34.269 | 34.269 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5149 | 0.5149 | 0.5149 | 0.0 | 1.47 Other | | 0.07229 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669220 ave 669220 max 669220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669220 Ave neighs/atom = 167.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491031355825, Press = -0.530280415235443 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17468.15 -17468.15 -17631.031 -17631.031 315.10355 315.10355 44070.381 44070.381 1781.0202 1781.0202 31000 -17471.441 -17471.441 -17632.369 -17632.369 311.32534 311.32534 44199.326 44199.326 -3230.8979 -3230.8979 Loop time of 34.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.498 ns/day, 9.608 hours/ns, 28.911 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 | 34.082 | 34.082 | 34.082 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34805 | 0.34805 | 0.34805 | 0.0 | 1.01 Other | | 0.04168 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671166 ave 671166 max 671166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671166 Ave neighs/atom = 167.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482290534658, Press = -3.78393392489706 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.0ion (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17448.661 -17448.661 -17620.298 -17620.298 332.04416 332.04416 44097.478 44097.478 2069.9237 2069.9237 32000 -17447.507 -17447.507 -17621.9 -17621.9 337.3741 337.3741 44166.883 44166.883 -604.68255 -604.68255 Loop time of 34.1497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.530 ns/day, 9.486 hours/ns, 29.283 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.418 | 33.418 | 33.418 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093956 | 0.093956 | 0.093956 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49578 | 0.49578 | 0.49578 | 0.0 | 1.45 Other | | 0.1416 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669610 ave 669610 max 669610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669610 Ave neighs/atom = 167.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997355566753, Press = 3.72260262735937 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.507 -17447.507 -17621.9 -17621.9 337.3741 337.3741 44166.883 44166.883 -604.68255 -604.68255 33000 -17452.043 -17452.043 -17620.947 -17620.947 326.75552 326.75552 44140.154 44140.154 349.12408 349.12408 Loop time of 33.7915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.557 ns/day, 9.387 hours/ns, 29.593 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 | 33.069 | 33.069 | 33.069 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.58699 | 0.58699 | 0.58699 | 0.0 | 1.74 Other | | 0.02157 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 667772 ave 667772 max 667772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667772 Ave neighs/atom = 166.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005736390221, Press = 0.276012962872967 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17452.043 -17452.043 -17620.947 -17620.947 326.75552 326.75552 44140.154 44140.154 349.12408 349.12408 34000 -17450.8 -17450.8 -17621.698 -17621.698 330.61456 330.61456 44137.259 44137.259 441.39592 441.39592 Loop time of 33.5492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.807 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------- %total --------------------------------------------------------------- Pair | 32.792 | 32.792 | 32.792 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45197 | 0.45197 | 0.45197 | 0.0 | 1.35 Other | | 0.0818 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670822 ave 670822 max 670822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670822 Ave neighs/atom = 167.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426088425517, Press = -0.549666868504894 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17475.721 -17475.721 -17634.85 -17634.85 307.84624 307.84624 44140.501 44140.501 -1369.9013 -1369.9013 35000 -17468.59 -17468.59 -17631.994 -17631.994 316.11619 316.11619 44083.302 44083.302 1165.1841 1165.1841 Loop time of 32.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.076 hours/ns, 30.606 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 | 32.005 | 32.005 | 32.005 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25408 | 0.25408 | 0.25408 | 0.0 | 0.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37282 | 0.37282 | 0.37282 | 0.0 | 1.14 Other | | 0.04164 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669818 ave 669818 max 669818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669818 Ave neighs/atom = 167.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.348153935335, Press = 0.483449243514788 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17468.59 -17468.59 -17631.994 -17631.994 316.11619 316.11619 44083.302 44083.302 1165.1841 1165.1841 36000 -17472.128 -17472.128 -17633.073 -17633.073 311.35955 311.35955 44103.188 44103.188 269.05904 269.05904 Loop time of 32.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.007 hours/ns, 30.840 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.732 | 31.732 | 31.732 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46471 | 0.46471 | 0.46471 | 0.0 | 1.43 Other | | 0.09414 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670528 ave 670528 max 670528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670528 Ave neighs/atom = 167.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327233198772, Press = -2.43963967596835 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17472.128 -17472.128 -17633.073 -17633.073 311.35955 311.35955 44103.188 44103.188 269.05904 269.05904 37000 -17467.696 -17467.696 -17630.564 -17630.564 315.07787 315.07787 44202.293 44202.293 -3198.4606 -3198.4606 Loop time of 32.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.115 hours/ns, 30.475 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.133 | 32.133 | 32.133 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46475 | 0.46475 | 0.46475 | 0.0 | 1.42 Other | | 0.06161 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670382 ave 670382 max 670382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670382 Ave neighs/atom = 167.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384246699427, Press = 0.530978295365891 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17467.696 -17467.696 -17630.564 -17630.564 315.07787 315.07787 44202.293 44202.293 -3198.4606 -3198.4606 38000 -17469.493 -17469.493 -17631.217 -17631.217 312.86696 312.86696 44085.573 44085.573 1142.8391 1142.8391 Loop time of 31.5376 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.760 hours/ns, 31.708 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.938 | 30.938 | 30.938 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13351 | 0.13351 | 0.13351 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40426 | 0.40426 | 0.40426 | 0.0 | 1.28 Other | | 0.06148 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 667058 ave 667058 max 667058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667058 Ave neighs/atom = 166.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390502283233, Press = 0.570693295549746 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17469.493 -17469.493 -17631.217 -17631.217 312.86696 312.86696 44085.573 44085.573 1142.8391 1142.8391 39000 -17467.206 -17467.206 -17631.064 -17631.064 316.99496 316.99496 44125.694 44125.694 -270.39132 -270.39132 Loop time of 31.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.770 ns/day, 8.664 hours/ns, 32.061 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 | 30.541 | 30.541 | 30.541 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.37 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.48416 | 0.48416 | 0.48416 | 0.0 | 1.55 Other | | 0.05163 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670748 ave 670748 max 670748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670748 Ave neighs/atom = 167.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448138604754, Press = -1.29748905465934 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17467.206 -17467.206 -17631.064 -17631.064 316.99496 316.99496 44125.694 44125.694 -270.39132 -270.39132 40000 -17470.831 -17470.831 -17631.184 -17631.184 310.21323 310.21323 44135.482 44135.482 -729.02891 -729.02891 Loop time of 31.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.895 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.773 | 30.773 | 30.773 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40357 | 0.40357 | 0.40357 | 0.0 | 1.29 Other | | 0.02148 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669754 ave 669754 max 669754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669754 Ave neighs/atom = 167.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430490184521, Press = 0.335501054083753 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17470.831 -17470.831 -17631.184 -17631.184 310.21323 310.21323 44135.482 44135.482 -729.02891 -729.02891 41000 -17467.593 -17467.593 -17633.212 -17633.212 320.4014 320.4014 44071.113 44071.113 1590.7939 1590.7939 Loop time of 30.354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.945 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.655 | 29.655 | 29.655 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4812 | 0.4812 | 0.4812 | 0.0 | 1.59 Other | | 0.06342 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669478 ave 669478 max 669478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669478 Ave neighs/atom = 167.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470844427448, Press = -0.172215119660978 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17467.593 -17467.593 -17633.212 -17633.212 320.4014 320.4014 44071.113 44071.113 1590.7939 1590.7939 42000 -17468.342 -17468.342 -17629.038 -17629.038 310.87635 310.87635 44164.117 44164.117 -1605.0793 -1605.0793 Loop time of 29.4858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.930 ns/day, 8.191 hours/ns, 33.915 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094555 | 0.094555 | 0.094555 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4254 | 0.4254 | 0.4254 | 0.0 | 1.44 Other | | 0.02147 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671022 ave 671022 max 671022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671022 Ave neighs/atom = 167.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478484730083, Press = -1.33044453399662 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17468.342 -17468.342 -17629.038 -17629.038 310.87635 310.87635 44164.117 44164.117 -1605.0793 -1605.0793 43000 -17472.029 -17472.029 -17630.304 -17630.304 306.19485 306.19485 44104.572 44104.572 494.19406 494.19406 Loop time of 30.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.497 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 | 30.259 | 30.259 | 30.259 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31858 | 0.31858 | 0.31858 | 0.0 | 1.04 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 668734 ave 668734 max 668734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668734 Ave neighs/atom = 167.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484779447315, Press = 0.791347288667823 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17472.029 -17472.029 -17630.304 -17630.304 306.19485 306.19485 44104.572 44104.572 494.19406 494.19406 44000 -17468.304 -17468.304 -17631.947 -17631.947 316.57812 316.57812 44106.61 44106.61 304.91426 304.91426 Loop time of 30.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.493 hours/ns, 32.707 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.086 | 30.086 | 30.086 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33288 | 0.33288 | 0.33288 | 0.0 | 1.09 Other | | 0.04132 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670704 ave 670704 max 670704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670704 Ave neighs/atom = 167.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420188532766, Press = -0.645801283055459 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17468.304 -17468.304 -17631.947 -17631.947 316.57812 316.57812 44106.61 44106.61 304.91426 304.91426 45000 -17471.351 -17471.351 -17632.808 -17632.808 312.34971 312.34971 44122.446 44122.446 -395.19801 -395.19801 Loop time of 28.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.884 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.087 | 28.087 | 28.087 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073702 | 0.073702 | 0.073702 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40442 | 0.40442 | 0.40442 | 0.0 | 1.41 Other | | 0.1015 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670628 ave 670628 max 670628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670628 Ave neighs/atom = 167.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408201823907, Press = -0.246614447289187 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17471.351 -17471.351 -17632.808 -17632.808 312.34971 312.34971 44122.446 44122.446 -395.19801 -395.19801 46000 -17468.755 -17468.755 -17632.213 -17632.213 316.2196 316.2196 44109.375 44109.375 208.58 208.58 Loop time of 28.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.013 hours/ns, 34.666 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.379 | 28.379 | 28.379 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073637 | 0.073637 | 0.073637 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33243 | 0.33243 | 0.33243 | 0.0 | 1.15 Other | | 0.06152 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670110 ave 670110 max 670110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670110 Ave neighs/atom = 167.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447184959441, Press = -0.0383140211469988 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17468.755 -17468.755 -17632.213 -17632.213 316.2196 316.2196 44109.375 44109.375 208.58 208.58 47000 -17469.679 -17469.679 -17633.6 -17633.6 317.11698 317.11698 44118.597 44118.597 -249.71291 -249.71291 Loop time of 28.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.991 ns/day, 8.023 hours/ns, 34.621 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.473 | 28.473 | 28.473 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084024 | 0.084024 | 0.084024 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30574 | 0.30574 | 0.30574 | 0.0 | 1.06 Other | | 0.02138 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670510 ave 670510 max 670510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670510 Ave neighs/atom = 167.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458422522434, Press = -1.10453500238512 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17469.679 -17469.679 -17633.6 -17633.6 317.11698 317.11698 44118.597 44118.597 -249.71291 -249.71291 48000 -17474.561 -17474.561 -17634.501 -17634.501 309.41589 309.41589 44139.688 44139.688 -1312.7412 -1312.7412 Loop time of 29.3856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.163 hours/ns, 34.030 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.746 | 28.746 | 28.746 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46347 | 0.46347 | 0.46347 | 0.0 | 1.58 Other | | 0.04164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670146 ave 670146 max 670146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670146 Ave neighs/atom = 167.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443255277175, Press = 0.401913401326624 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17474.561 -17474.561 -17634.501 -17634.501 309.41589 309.41589 44139.688 44139.688 -1312.7412 -1312.7412 49000 -17469.323 -17469.323 -17633.501 -17633.501 317.61288 317.61288 44061.13 44061.13 1879.6097 1879.6097 Loop time of 28.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.131 | 28.131 | 28.131 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094317 | 0.094317 | 0.094317 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 1.05 Other | | 0.04164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669566 ave 669566 max 669566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669566 Ave neighs/atom = 167.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41621803425, Press = -0.0829472541043751 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17469.323 -17469.323 -17633.501 -17633.501 317.61288 317.61288 44061.13 44061.13 1879.6097 1879.6097 50000 -17469.036 -17469.036 -17633.27 -17633.27 317.72094 317.72094 44136.692 44136.692 -917.84952 -917.84952 Loop time of 28.4858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.105 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.99 | 27.99 | 27.99 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17923 | 0.17923 | 0.17923 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29469 | 0.29469 | 0.29469 | 0.0 | 1.03 Other | | 0.02168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671318 ave 671318 max 671318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671318 Ave neighs/atom = 167.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461558248016, Press = -1.32279269809131 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17469.036 -17469.036 -17633.27 -17633.27 317.72094 317.72094 44136.692 44136.692 -917.84952 -917.84952 51000 -17467.112 -17467.112 -17632.291 -17632.291 319.54913 319.54913 44133.722 44133.722 -652.68531 -652.68531 Loop time of 27.6002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.130 ns/day, 7.667 hours/ns, 36.232 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.131 | 27.131 | 27.131 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31404 | 0.31404 | 0.31404 | 0.0 | 1.14 Other | | 0.04149 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669980 ave 669980 max 669980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669980 Ave neighs/atom = 167.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468767881326, Press = 0.473208380061521 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17467.112 -17467.112 -17632.291 -17632.291 319.54913 319.54913 44133.722 44133.722 -652.68531 -652.68531 52000 -17466.829 -17466.829 -17629.55 -17629.55 314.79481 314.79481 44095.261 44095.261 1029.9223 1029.9223 Loop time of 26.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.482 hours/ns, 37.124 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.354 | 26.354 | 26.354 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34305 | 0.34305 | 0.34305 | 0.0 | 1.27 Other | | 0.08273 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669732 ave 669732 max 669732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669732 Ave neighs/atom = 167.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465658524252, Press = -0.282183219073053 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17466.829 -17466.829 -17629.55 -17629.55 314.79481 314.79481 44095.261 44095.261 1029.9223 1029.9223 53000 -17474.357 -17474.357 -17634.404 -17634.404 309.62305 309.62305 44137.033 44137.033 -1119.4289 -1119.4289 Loop time of 28.3659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.879 hours/ns, 35.254 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.841 | 27.841 | 27.841 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22495 | 0.22495 | 0.22495 | 0.0 | 0.79 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23799 | 0.23799 | 0.23799 | 0.0 | 0.84 Other | | 0.06169 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670230 ave 670230 max 670230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670230 Ave neighs/atom = 167.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465978240593, Press = -0.69909539617085 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17474.357 -17474.357 -17634.404 -17634.404 309.62305 309.62305 44137.033 44137.033 -1119.4289 -1119.4289 54000 -17467.846 -17467.846 -17630.979 -17630.979 315.59205 315.59205 44092.083 44092.083 954.30474 954.30474 Loop time of 28.7252 on 1 procs for 1000 steps with 4000 atoms Performance: 3.008 ns/day, 7.979 hours/ns, 34.813 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.167 | 28.167 | 28.167 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13402 | 0.13402 | 0.13402 | 0.0 | 0.47 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38192 | 0.38192 | 0.38192 | 0.0 | 1.33 Other | | 0.04175 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669502 ave 669502 max 669502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669502 Ave neighs/atom = 167.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489670218879, Press = 0.796049033743717 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17467.846 -17467.846 -17630.979 -17630.979 315.59205 315.59205 44092.083 44092.083 954.30474 954.30474 55000 -17470.231 -17470.231 -17630.209 -17630.209 309.48885 309.48885 44080.511 44080.511 1398.6537 1398.6537 Loop time of 26.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.216 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.351 | 26.351 | 26.351 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34448 | 0.34448 | 0.34448 | 0.0 | 1.28 Other | | 0.04147 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670666 ave 670666 max 670666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670666 Ave neighs/atom = 167.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506889927798, Press = -1.8290406538059 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17470.231 -17470.231 -17630.209 -17630.209 309.48885 309.48885 44080.511 44080.511 1398.6537 1398.6537 56000 -17471.864 -17471.864 -17635.047 -17635.047 315.68768 315.68768 44159.536 44159.536 -2063.8257 -2063.8257 Loop time of 27.5 on 1 procs for 1000 steps with 4000 atoms Performance: 3.142 ns/day, 7.639 hours/ns, 36.364 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.96 | 26.96 | 26.96 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.45 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.33379 | 0.33379 | 0.33379 | 0.0 | 1.21 Other | | 0.08137 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671106 ave 671106 max 671106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671106 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503974872105, Press = 0.0992588108135539 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17471.864 -17471.864 -17635.047 -17635.047 315.68768 315.68768 44159.536 44159.536 -2063.8257 -2063.8257 57000 -17464.767 -17464.767 -17627.755 -17627.755 315.31178 315.31178 44112.764 44112.764 552.38557 552.38557 Loop time of 27.5732 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.659 hours/ns, 36.267 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.057 | 27.057 | 27.057 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21356 | 0.21356 | 0.21356 | 0.0 | 0.77 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26161 | 0.26161 | 0.26161 | 0.0 | 0.95 Other | | 0.04131 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 668572 ave 668572 max 668572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668572 Ave neighs/atom = 167.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.511344761636, Press = 0.062620065598961 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17464.767 -17464.767 -17627.755 -17627.755 315.31178 315.31178 44112.764 44112.764 552.38557 552.38557 58000 -17473.478 -17473.478 -17634.011 -17634.011 310.56191 310.56191 44100.351 44100.351 255.6752 255.6752 Loop time of 28.3404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.872 hours/ns, 35.285 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.871 | 27.871 | 27.871 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073856 | 0.073856 | 0.073856 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29383 | 0.29383 | 0.29383 | 0.0 | 1.04 Other | | 0.1015 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669582 ave 669582 max 669582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669582 Ave neighs/atom = 167.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.53848688255, Press = -0.563468180317777 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17473.478 -17473.478 -17634.011 -17634.011 310.56191 310.56191 44100.351 44100.351 255.6752 255.6752 59000 -17467.748 -17467.748 -17632.049 -17632.049 317.85169 317.85169 44134.123 44134.123 -651.62711 -651.62711 Loop time of 27.0702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.192 ns/day, 7.520 hours/ns, 36.941 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.465 | 26.465 | 26.465 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.46562 | 0.46562 | 0.46562 | 0.0 | 1.72 Other | | 0.02526 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670422 ave 670422 max 670422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670422 Ave neighs/atom = 167.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.538477083104, Press = 0.0253669491911867 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17467.748 -17467.748 -17632.049 -17632.049 317.85169 317.85169 44134.123 44134.123 -651.62711 -651.62711 60000 -17474.811 -17474.811 -17635.876 -17635.876 311.59016 311.59016 44063.274 44063.274 1499.8627 1499.8627 Loop time of 27.4394 on 1 procs for 1000 steps with 4000 atoms Performance: 3.149 ns/day, 7.622 hours/ns, 36.444 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.968 | 26.968 | 26.968 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2552 | 0.2552 | 0.2552 | 0.0 | 0.93 Other | | 0.06161 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669524 ave 669524 max 669524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669524 Ave neighs/atom = 167.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52365435333, Press = -0.276494213653361 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17474.811 -17474.811 -17635.876 -17635.876 311.59016 311.59016 44063.274 44063.274 1499.8627 1499.8627 61000 -17469.238 -17469.238 -17630.026 -17630.026 311.05528 311.05528 44159.054 44159.054 -1486.5469 -1486.5469 Loop time of 28.1095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.808 hours/ns, 35.575 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.541 | 27.541 | 27.541 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 1.50 Other | | 0.02161 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671710 ave 671710 max 671710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671710 Ave neighs/atom = 167.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.486393111534, Press = -1.16150666869906 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17469.238 -17469.238 -17630.026 -17630.026 311.05528 311.05528 44159.054 44159.054 -1486.5469 -1486.5469 62000 -17471.321 -17471.321 -17633.688 -17633.688 314.1097 314.1097 44114.846 44114.846 -193.88761 -193.88761 Loop time of 29.1486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.097 hours/ns, 34.307 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.609 | 28.609 | 28.609 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083787 | 0.083787 | 0.083787 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41393 | 0.41393 | 0.41393 | 0.0 | 1.42 Other | | 0.04158 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 668490 ave 668490 max 668490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668490 Ave neighs/atom = 167.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.471144303424, Press = 0.805484556800718 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17471.321 -17471.321 -17633.688 -17633.688 314.1097 314.1097 44114.846 44114.846 -193.88761 -193.88761 63000 -17470.037 -17470.037 -17633.761 -17633.761 316.73573 316.73573 44074.17 44074.17 1379.2675 1379.2675 Loop time of 27.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.594 hours/ns, 36.578 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 1.41 Other | | 0.02135 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670452 ave 670452 max 670452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670452 Ave neighs/atom = 167.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493755931766, Press = -0.768698348755027 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17470.037 -17470.037 -17633.761 -17633.761 316.73573 316.73573 44074.17 44074.17 1379.2675 1379.2675 64000 -17471.807 -17471.807 -17633.589 -17633.589 312.97817 312.97817 44146.851 44146.851 -1438.9927 -1438.9927 Loop time of 25.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.072 hours/ns, 39.281 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.075 | 25.075 | 25.075 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28605 | 0.28605 | 0.28605 | 0.0 | 1.12 Other | | 0.0221 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671674 ave 671674 max 671674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671674 Ave neighs/atom = 167.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512791874415, Press = -0.30329138859567 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17471.807 -17471.807 -17633.589 -17633.589 312.97817 312.97817 44146.851 44146.851 -1438.9927 -1438.9927 65000 -17473.025 -17473.025 -17634.021 -17634.021 311.45784 311.45784 44099.804 44099.804 330.76009 330.76009 Loop time of 27.9988 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.716 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.498 | 27.498 | 27.498 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094024 | 0.094024 | 0.094024 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34479 | 0.34479 | 0.34479 | 0.0 | 1.23 Other | | 0.06172 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669438 ave 669438 max 669438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669438 Ave neighs/atom = 167.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524815285582, Press = -0.00189937935662304 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17473.025 -17473.025 -17634.021 -17634.021 311.45784 311.45784 44099.804 44099.804 330.76009 330.76009 66000 -17469.116 -17469.116 -17631.567 -17631.567 314.27155 314.27155 44096.159 44096.159 771.76469 771.76469 Loop time of 28.2179 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.838 hours/ns, 35.438 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.637 | 27.637 | 27.637 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40541 | 0.40541 | 0.40541 | 0.0 | 1.44 Other | | 0.06165 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670310 ave 670310 max 670310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670310 Ave neighs/atom = 167.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499962747767, Press = -0.685919853259149 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17469.116 -17469.116 -17631.567 -17631.567 314.27155 314.27155 44096.159 44096.159 771.76469 771.76469 67000 -17476.342 -17476.342 -17634.903 -17634.903 306.74717 306.74717 44141.612 44141.612 -1397.7518 -1397.7518 Loop time of 28.521 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.062 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.991 | 27.991 | 27.991 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 1.24 Other | | 0.02162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670558 ave 670558 max 670558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670558 Ave neighs/atom = 167.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468927841361, Press = -0.309915525721207 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17476.342 -17476.342 -17634.903 -17634.903 306.74717 306.74717 44141.612 44141.612 -1397.7518 -1397.7518 68000 -17467.752 -17467.752 -17629.691 -17629.691 313.28306 313.28306 44062.688 44062.688 2185.9041 2185.9041 Loop time of 29.4797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.922 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.775 | 28.775 | 28.775 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17844 | 0.17844 | 0.17844 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4348 | 0.4348 | 0.4348 | 0.0 | 1.47 Other | | 0.09189 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669874 ave 669874 max 669874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669874 Ave neighs/atom = 167.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448100321866, Press = 0.908953116350654 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17467.752 -17467.752 -17629.691 -17629.691 313.28306 313.28306 44062.688 44062.688 2185.9041 2185.9041 69000 -17472.613 -17472.613 -17634.331 -17634.331 312.85351 312.85351 44091.708 44091.708 533.27697 533.27697 Loop time of 27.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.690 hours/ns, 36.120 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30715 | 0.30715 | 0.30715 | 0.0 | 1.11 Other | | 0.02129 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670852 ave 670852 max 670852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670852 Ave neighs/atom = 167.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416268198984, Press = -1.39315880376189 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17472.613 -17472.613 -17634.331 -17634.331 312.85351 312.85351 44091.708 44091.708 533.27697 533.27697 70000 -17470.474 -17470.474 -17631.881 -17631.881 312.25266 312.25266 44140.408 44140.408 -1004.1517 -1004.1517 Loop time of 28.0301 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.786 hours/ns, 35.676 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.354 | 27.354 | 27.354 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24064 | 0.24064 | 0.24064 | 0.0 | 0.86 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39444 | 0.39444 | 0.39444 | 0.0 | 1.41 Other | | 0.04144 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670962 ave 670962 max 670962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670962 Ave neighs/atom = 167.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396289474637, Press = 0.110744724349304 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17470.474 -17470.474 -17631.881 -17631.881 312.25266 312.25266 44140.408 44140.408 -1004.1517 -1004.1517 71000 -17468.063 -17468.063 -17630.678 -17630.678 314.59061 314.59061 44098.308 44098.308 747.47532 747.47532 Loop time of 28.783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.743 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.253 | 28.253 | 28.253 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093691 | 0.093691 | 0.093691 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39453 | 0.39453 | 0.39453 | 0.0 | 1.37 Other | | 0.04154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 668800 ave 668800 max 668800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668800 Ave neighs/atom = 167.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365352562306, Press = -0.196687196872081 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17468.063 -17468.063 -17630.678 -17630.678 314.59061 314.59061 44098.308 44098.308 747.47532 747.47532 72000 -17473.858 -17473.858 -17633.666 -17633.666 309.15913 309.15913 44123.184 44123.184 -556.43899 -556.43899 Loop time of 27.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.717 hours/ns, 35.993 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.254 | 27.254 | 27.254 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083264 | 0.083264 | 0.083264 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40367 | 0.40367 | 0.40367 | 0.0 | 1.45 Other | | 0.04159 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670626 ave 670626 max 670626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670626 Ave neighs/atom = 167.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353508859746, Press = -0.639738850621085 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17473.858 -17473.858 -17633.666 -17633.666 309.15913 309.15913 44123.184 44123.184 -556.43899 -556.43899 73000 -17467.246 -17467.246 -17629.677 -17629.677 314.2335 314.2335 44139.606 44139.606 -733.23363 -733.23363 Loop time of 27.3253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.162 ns/day, 7.590 hours/ns, 36.596 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.758 | 26.758 | 26.758 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13396 | 0.13396 | 0.13396 | 0.0 | 0.49 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.41208 | 0.41208 | 0.41208 | 0.0 | 1.51 Other | | 0.02158 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669692 ave 669692 max 669692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669692 Ave neighs/atom = 167.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346360831672, Press = 0.464098001087196 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17467.246 -17467.246 -17629.677 -17629.677 314.2335 314.2335 44139.606 44139.606 -733.23363 -733.23363 74000 -17471.673 -17471.673 -17633.25 -17633.25 312.58175 312.58175 44039.455 44039.455 2689.9688 2689.9688 Loop time of 28.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.027 hours/ns, 34.605 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.297 | 28.297 | 28.297 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.154 | 0.154 | 0.154 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42442 | 0.42442 | 0.42442 | 0.0 | 1.47 Other | | 0.02141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669218 ave 669218 max 669218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669218 Ave neighs/atom = 167.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358397500743, Press = -0.424081612228642 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17471.673 -17471.673 -17633.25 -17633.25 312.58175 312.58175 44039.455 44039.455 2689.9688 2689.9688 75000 -17471.845 -17471.845 -17633.215 -17633.215 312.18189 312.18189 44166.282 44166.282 -2030.5747 -2030.5747 Loop time of 29.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.229 hours/ns, 33.755 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45515 | 0.45515 | 0.45515 | 0.0 | 1.54 Other | | 0.04157 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 672354 ave 672354 max 672354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672354 Ave neighs/atom = 168.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.323079018632, Press = -0.610854751880787 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17471.845 -17471.845 -17633.215 -17633.215 312.18189 312.18189 44166.282 44166.282 -2030.5747 -2030.5747 76000 -17471.659 -17471.659 -17632.661 -17632.661 311.46759 311.46759 44095.999 44095.999 627.94579 627.94579 Loop time of 28.551 on 1 procs for 1000 steps with 4000 atoms Performance: 3.026 ns/day, 7.931 hours/ns, 35.025 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.951 | 27.951 | 27.951 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40388 | 0.40388 | 0.40388 | 0.0 | 1.41 Other | | 0.06156 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 668536 ave 668536 max 668536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668536 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313437710625, Press = 0.469080468105936 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17471.659 -17471.659 -17632.661 -17632.661 311.46759 311.46759 44095.999 44095.999 627.94579 627.94579 77000 -17473.284 -17473.284 -17635.126 -17635.126 313.0938 313.0938 44088.053 44088.053 627.29149 627.29149 Loop time of 28.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.346 | 28.346 | 28.346 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073561 | 0.073561 | 0.073561 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34672 | 0.34672 | 0.34672 | 0.0 | 1.20 Other | | 0.04178 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670644 ave 670644 max 670644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670644 Ave neighs/atom = 167.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274310842039, Press = -0.667118416930483 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17473.284 -17473.284 -17635.126 -17635.126 313.0938 313.0938 44088.053 44088.053 627.29149 627.29149 78000 -17466.181 -17466.181 -17631.023 -17631.023 318.89716 318.89716 44155.771 44155.771 -1378.2281 -1378.2281 Loop time of 27.1288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.861 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.537 | 26.537 | 26.537 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42561 | 0.42561 | 0.42561 | 0.0 | 1.57 Other | | 0.04183 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 671202 ave 671202 max 671202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671202 Ave neighs/atom = 167.8 Neighbor list builds = 0 Dangerous builds = 0 44113.7250953297 LAMMPS calculation completed