LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -16962.387 0 -16790.178 4207.9743 43712.505 1000 348.94922 -16787.149 0 -16606.774 -179.78286 44125.184 Loop time of 1483.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 412.189 hours/ns, 0.674 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1477.6 | 1477.6 | 1477.6 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9314 | 1.9314 | 1.9314 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.6517 | 3.6517 | 3.6517 | 0.0 | 0.25 Other | | 0.6666 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.66934e+06 ave 1.66934e+06 max 1.66934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669340 Ave neighs/atom = 417.335 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 348.94922 -16787.149 0 -16606.774 -179.78286 44125.184 2000 335.26117 -16791.441 0 -16618.141 -2022.7461 44158.668 Loop time of 1488.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 413.569 hours/ns, 0.672 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1482.7 | 1482.7 | 1482.7 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.997 | 1.997 | 1.997 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.5411 | 3.5411 | 3.5411 | 0.0 | 0.24 Other | | 0.611 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6529e+06 ave 1.6529e+06 max 1.6529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652905 Ave neighs/atom = 413.226 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 335.26117 -16791.441 0 -16618.141 -2022.7461 44158.668 3000 339.11821 -16790.201 0 -16614.907 -624.13686 44127.919 Loop time of 1481.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 411.492 hours/ns, 0.675 timesteps/s 31.7% CPU use with 1 MPI tasks x x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1478.9 | 1478.9 | 1478.9 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3237 | 1.3237 | 1.3237 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.0105 | 4.0105 | 4.0105 | 0.0 | 0.27 Other | | 0.7121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65428e+06 ave 1.65428e+06 max 1.65428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654281 Ave neighs/atom = 413.57 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 316.81707 -16799.732 0 -16635.966 -352.16063 44097.861 4000 319.80178 -16800.67 0 -16635.36 -896.8845 44110.026 Loop time of 1452.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 403.595 hours/ns, 0.688 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1447.6 | 1447.6 | 1447.6 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5652 | 1.5652 | 1.5652 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 3.226 | 3.226 | 3.226 | 0.0 | 0.22 Other | | 0.5306 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65404e+06 ave 1.65404e+06 max 1.65404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654035 Ave neighs/atom = 413.509 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 319.80178 -16800.67 0 -16635.36 -896.8845 44110.026 5000 309.94427 -16797.354 0 -16637.141 -1291.6715 44122.019 Loop time of 1523.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.057 ns/day, 423.130 hours/ns, 0.656 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1516.9 | 1516.9 | 1516.9 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6416 | 1.6416 | 1.6416 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.688 | 3.688 | 3.688 | 0.0 | 0.24 Other | | 1.074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65338e+06 ave 1.65338e+06 max 1.65338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653378 Ave neighs/atom = 413.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.064041022236, Press = -214.065986709991 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 309.94427 -16797.354 0 -16637.141 -1291.6715 44122.019 6000 314.82269 -16798.16 0 -16635.424 -1803.6481 44135.289 Loop time of 1655.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 459.881 hours/ns, 0.604 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1647.1 | 1647.1 | 1647.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3258 | 2.3258 | 2.3258 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 5.2407 | 5.2407 | 5.2407 | 0.0 | 0.32 Other | | 0.8768 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65354e+06 ave 1.65354e+06 max 1.65354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653544 Ave neighs/atom = 413.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.006875520612, Press = -15.0898358731894 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 314.82269 -16798.16 0 -16635.424 -1803.6481 44135.289 7000 310.44647 -16798.251 0 -16637.778 -2134.3867 44141.123 Loop time of 1753.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 487.157 hours/ns, 0.570 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1746.1 | 1746.1 | 1746.1 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2775 | 2.2775 | 2.2775 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.2173 | 4.2173 | 4.2173 | 0.0 | 0.24 Other | | 1.171 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65209e+06 ave 1.65209e+06 max 1.65209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652092 Ave neighs/atom = 413.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.112693440814, Press = -1.16895037418158 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 310.44647 -16798.251 0 -16637.778 -2134.3867 44141.123 8000 320.53166 -16797.172 0 -16631.486 -2828.8855 44163.682 Loop time of 1976.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 548.929 hours/ns, 0.506 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1967.9 | 1967.9 | 1967.9 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5729 | 2.5729 | 2.5729 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.4823 | 4.4823 | 4.4823 | 0.0 | 0.23 Other | | 1.204 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65257e+06 ave 1.65257e+06 max 1.65257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652574 Ave neighs/atom = 413.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.317986105265, Press = 11.1288615556609 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 320.53166 -16797.172 0 -16631.486 -2828.8855 44163.682 9000 310.57121 -16796.962 0 -16636.424 -1236.4017 44122.141 Loop time of 1908.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.080 hours/ns, 0.524 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1901.6 | 1901.6 | 1901.6 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.441 | 1.441 | 1.441 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.107 | 4.107 | 4.107 | 0.0 | 0.22 Other | | 1.16 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65166e+06 ave 1.65166e+06 max 1.65166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1651656 Ave neighs/atom = 412.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.507270964068, Press = 10.1747219923505 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 310.57121 -16796.962 0 -16636.424 -1236.4017 44122.141 10000 317.56853 -16796.481 0 -16632.326 -134.71105 44098.02 Loop time of 1895.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.523 hours/ns, 0.528 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.2 | 1888.2 | 1888.2 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0553 | 2.0553 | 2.0553 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.288 | 4.288 | 4.288 | 0.0 | 0.23 Other | | 0.9749 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65349e+06 ave 1.65349e+06 max 1.65349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653489 Ave neighs/atom = 413.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506557206563, Press = 5.06747979864767 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 317.56853 -16796.481 0 -16632.326 -134.71105 44098.02 11000 306.94856 -16796.285 0 -16637.62 314.09583 44084.621 Loop time of 1829.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.047 ns/day, 508.260 hours/ns, 0.547 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1821.8 | 1821.8 | 1821.8 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9255 | 1.9255 | 1.9255 | 0.0 | 0.11 Outut | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.6839 | 4.6839 | 4.6839 | 0.0 | 0.26 Other | | 0.9526 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65782e+06 ave 1.65782e+06 max 1.65782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657817 Ave neighs/atom = 414.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.325744003466, Press = -5.34426353245972 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 249.58131 -16830.896 0 -16701.884 -1525.2275 44050.834 12000 255.06561 -16829.836 0 -16697.989 2077.4491 43967.447 Loop time of 1766.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 490.625 hours/ns, 0.566 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1758.9 | 1758.9 | 1758.9 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.468 | 2.468 | 2.468 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 4.0473 | 4.0473 | 4.0473 | 0.0 | 0.23 Other | | 0.8175 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65613e+06 ave 1.65613e+06 max 1.65613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656134 Ave neighs/atom = 414.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.119371636855, Press = 3.70279870239803 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 255.06561 -16829.836 0 -16697.989 2077.4491 43967.447 13000 252.327 -16830.802 0 -16700.371 -454.62595 44025.586 Loop time of 1764.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 490.178 hours/ns, 0.567 timesteps/s 25.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1756.2 | 1756.2 | 1756.2 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5577 | 2.5577 | 2.5577 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.0275 | 5.0275 | 5.0275 | 0.0 | 0.28 Other | | 0.8525 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65854e+06 ave 1.65854e+06 max 1.65854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658538 Ave neighs/atom = 414.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.118271441155, Press = -9.20490932389604 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 252.327 -16830.802 0 -16700.371 -454.62595 44025.586 14000 256.97568 -16829.586 0 -16696.752 -440.84466 44028.982 Loop time of 1638.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 455.225 hours/ns, 0.610 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1629.9 | 1629.9 | 1629.9 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6952 | 1.6952 | 1.6952 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 5.5278 | 5.5278 | 5.5278 | 0.0 | 0.34 Other | | 1.734 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65664e+06 ave 1.65664e+06 max 1.65664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656645 Ave neighs/atom = 414.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238521396156, Press = -0.309843442515652 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 256.97568 -16829.586 0 -16696.752 -440.84466 44028.982 15000 256.43708 -16833.635 0 -16701.08 634.14959 43996.592 Loop time of 1627.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 452.139 hours/ns, 0.614 timesteps/s 27.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.7 | 1620.7 | 1620.7 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4809 | 1.4809 | 1.4809 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.476 | 4.476 | 4.476 | 0.0 | 0.27 Other | | 1.029 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65684e+06 ave 1.65684e+06 max 1.65684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656843 Ave neighs/atom = 414.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.322115439155, Press = -2.74076915883537 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 256.43708 -16833.635 0 -16701.08 634.14959 43996.592 16000 245.15529 -16829.885 0 -16703.161 -1144.3161 44042.822 Loop time of 1535.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 426.446 hours/ns, 0.651 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1525.4 | 1525.4 | 1525.4 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5958 | 1.5958 | 1.5958 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.123 | 5.123 | 5.123 | 0.0 | 0.33 Other | | 3.126 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65752e+06 ave 1.65752e+06 max 1.65752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657515 Ave neighs/atom = 414.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.313419453232, Press = -3.35437356697021 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 245.15529 -16829.885 0 -16703.161 -1144.3161 44042.822 17000 254.15933 -16829.821 0 -16698.443 1330.9394 43985.556 Loop time of 1426.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.061 ns/day, 396.202 hours/ns, 0.701 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1419.2 | 1419.2 | 1419.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4617 | 1.4617 | 1.4617 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.1945 | 4.1945 | 4.1945 | 0.0 | 0.29 Other | | 1.466 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65692e+06 ave 1.65692e+06 max 1.65692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656921 Ave neighs/atom = 414.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167570713668, Press = 3.01481616523726 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.15933 -16829.821 0 -16698.443 1330.9394 43985.556 18000 249.3999 -16829.71 0 -16700.792 168.62472 44012.764 Loop time of 1313.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 364.869 hours/ns, 0.761 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1308.8 | 1308.8 | 1308.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90422 | 0.90422 | 0.90422 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8154 | 2.8154 | 2.8154 | 0.0 | 0.21 Other | | 0.9737 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65771e+06 ave 1.65771e+06 max 1.65771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657708 Ave neighs/atom = 414.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154253611989, Press = -5.8923806497294 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 249.3999 -16829.71 0 -16700.792 168.62472 44012.764 19000 253.42787 -16829.638 0 -16698.638 -659.15646 44033.215 Loop time of 1184.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.073 ns/day, 328.934 hours/ns, 0.844 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1179.2 | 1179.2 | 1179.2 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0759 | 1.0759 | 1.0759 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.2091 | 3.2091 | 3.2091 | 0.0 | 0.27 Other | | 0.6355 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65783e+06 ave 1.65783e+06 max 1.65783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657831 Ave neighs/atom = 414.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022334674342, Press = -0.246182829693012 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 253.42787 -16829.638 0 -16698.638 -659.15646 44033.215 20000 253.11591 -16832.695 0 -16701.857 560.55308 43998.541 Loop time of 1162.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.074 ns/day, 322.883 hours/ns, 0.860 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1158.6 | 1158.6 | 1158.6 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94689 | 0.94689 | 0.94689 | 0.0 | 0.08 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 2.7074 | 2.7074 | 2.7074 | 0.0 | 0.23 Other | | 0.173 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6563e+06 ave 1.6563e+06 max 1.6563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656295 Ave neighs/atom = 414.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997278890455, Press = -1.88712906810782 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.11591 -16832.695 0 -16701.857 560.55308 43998.541 21000 257.13571 -16829.964 0 -16697.048 -1084.2259 44044.057 Loop time of 1153.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.075 ns/day, 320.351 hours/ns, 0.867 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1148.5 | 1148.5 | 1148.5 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1349 | 1.1349 | 1.1349 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.1843 | 3.1843 | 3.1843 | 0.0 | 0.28 Other | | 0.4378 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65816e+06 ave 1.65816e+06 max 1.65816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658155 Ave neighs/atom = 414.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897946633121, Press = -1.95641989797894 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 257.13571 -16829.964 0 -16697.048 -1084.2259 44044.057 22000 248.81744 -16830.989 0 -16702.373 961.44339 43990.198 Loop time of 1108.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 307.839 hours/ns, 0.902 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1102.9 | 1102.9 | 1102.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5033 | 1.5033 | 1.5033 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.0719 | 3.0719 | 3.0719 | 0.0 | 0.28 Other | | 0.7085 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65679e+06 ave 1.65679e+06 max 1.65679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656786 Ave neighs/atom = 414.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853349116018, Press = 0.734937537659564 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 248.81744 -16830.989 0 -16702.373 961.44339 43990.198 23000 254.20306 -16829.947 0 -16698.547 -20.60511 44017.29 Loop time of 1115.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 309.910 hours/ns, 0.896 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1111.6 | 1111.6 | 1111.6 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84437 | 0.84437 | 0.84437 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8296 | 2.8296 | 2.8296 | 0.0 | 0.25 Other | | 0.3615 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65799e+06 ave 1.65799e+06 max 1.65799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657988 Ave neighs/atom = 414.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910108893086, Press = -4.98675880475896 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 254.20306 -16829.947 0 -16698.547 -20.60511 44017.29 24000 249.85539 -16830.412 0 -16701.259 -1204.4826 44044.03 Loop time of 1089.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.079 ns/day, 302.707 hours/ns, 0.918 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1084.7 | 1084.7 | 1084.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3763 | 1.3763 | 1.3763 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.9719 | 2.9719 | 2.9719 | 0.0 | 0.27 Other | | 0.724 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65739e+06 ave 1.65739e+06 max 1.65739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657393 Ave neighs/atom = 414.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982008934795, Press = 0.719959840515988 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 249.85539 -16830.412 0 -16701.259 -1204.4826 44044.03 25000 255.86088 -16828.702 0 -16696.444 570.00521 44006.328 Loop time of 942.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.092 ns/day, 261.835 hours/ns, 1.061 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 938.36 | 938.36 | 938.36 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0971 | 1.0971 | 1.0971 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.5765 | 2.5765 | 2.5765 | 0.0 | 0.27 Other | | 0.5746 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65615e+06 ave 1.65615e+06 max 1.65615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656149 Ave neighs/atom = 414.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.995874248468, Press = -1.13052314969975 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 255.86088 -16828.702 0 -16696.444 570.00521 44006.328 26000 247.05741 -16827.594 0 -16699.887 -207.51535 44024.657 Loop time of 875.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.099 ns/day, 243.231 hours/ns, 1.142 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 871.84 | 871.84 | 871.84 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95384 | 0.95384 | 0.95384 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.3542 | 2.3542 | 2.3542 | 0.0 | 0.27 Other | | 0.4816 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65774e+06 ave 1.65774e+06 max 1.65774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657744 Ave neighs/atom = 414.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019424070179, Press = -1.46405593584834 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 247.05741 -16827.594 0 -16699.887 -207.51535 44024.657 27000 255.1692 -16830.678 0 -16698.778 184.7052 44012.224 Loop time of 838.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 232.841 hours/ns, 1.193 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 834.87 | 834.87 | 834.87 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73012 | 0.73012 | 0.73012 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.9612 | 1.9612 | 1.9612 | 0.0 | 0.23 Other | | 0.6651 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65633e+06 ave 1.65633e+06 max 1.65633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656328 Ave neighs/atom = 414.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039384603256, Press = -0.237385799789355 Setting up Verlet ruCurrent step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 312.25977 -16798.193 0 -16636.783 1693.0343 44049.368 28000 308.78661 -16800.063 0 -16640.448 670.7798 44070.009 Loop time of 798.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.108 ns/day, 221.728 hours/ns, 1.253 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 794.87 | 794.87 | 794.87 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80343 | 0.80343 | 0.80343 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.9602 | 1.9602 | 1.9602 | 0.0 | 0.25 Other | | 0.5834 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65544e+06 ave 1.65544e+06 max 1.65544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655445 Ave neighs/atom = 413.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.443593796569, Press = 0.0448377833433621 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 308.78661 -16800.063 0 -16640.448 670.7798 44070.009 29000 313.82176 -16798.139 0 -16635.92 80.504961 44088.865 Loop time of 757.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.348 hours/ns, 1.321 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 754.12 | 754.12 | 754.12 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7339 | 0.7339 | 0.7339 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.9436 | 1.9436 | 1.9436 | 0.0 | 0.26 Other | | 0.4564 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65386e+06 ave 1.65386e+06 max 1.65386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653865 Ave neighs/atom = 413.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.463029647361, Press = -0.317101584814081 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 313.82176 -16798.139 0 -16635.92 80.504961 44088.865 30000 314.985 -16796.813 0 -16633.993 -60.667097 44094.817 Loop time of 682.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.668 hours/ns, 1.465 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 679.65 | 679.65 | 679.65 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73063 | 0.73063 | 0.73063 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.0753 | 2.0753 | 2.0753 | 0.0 | 0.30 Other | | 0.3465 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6542e+06 ave 1.6542e+06 max 1.6542e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654205 Ave neighs/atom = 413.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.450096676108, Press = -0.47865585690072 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 314.985 -16796.813 0 -16633.993 -60.667097 44094.817 31000 315.24122 -16800.556 0 -16637.604 -899.0651 44109.065 Loop time of 614.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.639 hours/ns, 1.628 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612 | 612 | 612 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66002 | 0.66002 | 0.66002 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.2871 | 1.2871 | 1.2871 | 0.0 | 0.21 Other | | 0.3543 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65351e+06 ave 1.65351e+06 max 1.65351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653507 Ave neighs/atom = 413.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.423290777978, Press = -0.888753203772446 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 315.24122 -16800.556 0 -16637.604 -899.0651 44109.065 32000 315.56663 -16797.871 0 -16634.751 -1912.4228 44138.125 Loop time of 599.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.410 hours/ns, 1.669 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.18 | 596.18 | 596.18 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98378 | 0.98378 | 0.98378 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.4593 | 1.4593 | 1.4593 | 0.0 | 0.24 Other | | 0.4495 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65345e+06 ave 1.65345e+06 max 1.65345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653449 Ave neighs/atom = 413.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.381884231952, Press = -0.188561067900853 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 315.56663 -16797.871 0 -16634.751 -1912.4228 44138.125 33000 304.52318 -16797.369 0 -16639.957 -1898.1751 44135.754 Loop time of 599.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.461 hours/ns, 1.669 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.73 | 596.73 | 596.73 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78211 | 0.78211 | 0.78211 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.5492 | 1.5492 | 1.5492 | 0.0 | 0.26 Other | | 0.196 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65306e+06 ave 1.65306e+06 max 1.65306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653062 Ave neighs/atom = 413.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.38216003711, Press = 0.590134520741839 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 304.52318 -16797.369 0 -16639.957 -1898.1751 44135.754 34000 314.09405 -16796.562 0 -16634.203 -1355.7018 44126.978 Loop time of 578.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.583 hours/ns, 1.730 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 575.96 | 575.96 | 575.96 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49925 | 0.49925 | 0.49925 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.3078 | 1.3078 | 1.3078 | 0.0 | 0.23 Other | | 0.3344 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65224e+06 ave 1.65224e+06 max 1.65224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652240 Ave neighs/atom = 413.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.38164807034, Press = 1.62464264960696 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 314.09405 -16796.562 0 -16634.203 -1355.7018 44126.978 35000 313.27877 -16795.095 0 -16633.157 -241.86801 44101.478 Loop time of 541.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.160 ns/day, 150.281 hours/ns, 1.848 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.81 | 538.81 | 538.81 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50099 | 0.50099 | 0.50099 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.368 | 1.368 | 1.368 | 0.0 | 0.25 Other | | 0.3307 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65339e+06 ave 1.65339e+06 max 1.65339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653391 Ave neighs/atom = 413.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.459132299407, Press = 1.16376026800851 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 313.27877 -16795.095 0 -16633.157 -241.86801 44101.478 36000 309.04313 -16797.902 0 -16638.155 251.01567 44084.156 Loop time of 492.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.713 hours/ns, 2.032 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.21 | 490.21 | 490.21 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39053 | 0.39053 | 0.39053 | 0.0 | 0.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 1.1637 | 1.1637 | 1.1637 | 0.0 | 0.24 Other | | 0.4075 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65317e+06 ave 1.65317e+06 max 1.65317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653171 Ave neighs/atom = 413.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.523149519895, Press = 0.607454269305865 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 309.04313 -16797.902 0 -16638.155 251.01567 44084.156 37000 314.16383 -16799.895 0 -16637.5 602.03315 44073.735 Loop time of 495.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.749 hours/ns, 2.017 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.8 | 493.8 | 493.8 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49284 | 0.49284 | 0.49284 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.2272 | 1.2272 | 1.2272 | 0.0 | 0.25 Other | | 0.376 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65477e+06 ave 1.65477e+06 max 1.65477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654766 Ave neighs/atom = 413.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.56562132922, Press = 0.221577216858364 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 314.16383 -16799.895 0 -16637.5 602.03315 44073.735 38000 313.88682 -16797.024 0 -16634.772 1163.9005 44064.539 Loop time of 494.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.256 hours/ns, 2.024 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.95 | 491.95 | 491.95 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60614 | 0.60614 | 0.60614 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.249 | 1.249 | 1.249 | 0.0 | 0.25 Other | | 0.316 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65413e+06 ave 1.65413e+06 max 1.65413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654131 Ave neighs/atom = 413.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.581713241023, Press = -0.0513271905435928 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 313.88682 -16797.024 0 -16634.772 1163.9005 44064.539 39000 311.66336 -16801.028 0 -16639.925 2314.6217 44029.776 Loop time of 494.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.370 hours/ns, 2.022 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.64 | 492.64 | 492.64 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44361 | 0.44361 | 0.44361 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.94924 | 0.94924 | 0.94924 | 0.0 | 0.19 Other | | 0.5054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65492e+06 ave 1.65492e+06 max 1.65492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654916 Ave neighs/atom = 413.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.58471876327, Press = -1.29557267503131 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 311.66336 -16801.028 0 -16639.925 2314.6217 44029.776 40000 306.23711 -16799.788 0 -16641.491 1174.6093 44058.234 Loop time of 488.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.563 hours/ns, 2.049 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.9 | 485.9 | 485.9 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64668 | 0.64668 | 0.64668 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.1097 | 1.1097 | 1.1097 | 0.0 | 0.23 Other | | 0.3676 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6552e+06 ave 1.6552e+06 max 1.6552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655201 Ave neighs/atom = 413.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.602923706199, Press = -1.63326424775952 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 306.23711 -16799.788 0 -16641.491 1174.6093 44058.234 41000 319.68569 -16799.422 0 -16634.172 -76.766655 44093.774 Loop time of 495.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.692 hours/ns, 2.017 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.9 | 493.9 | 493.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47755 | 0.47755 | 0.47755 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.1646 | 1.1646 | 1.1646 | 0.0 | 0.23 Other | | 0.1553 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65548e+06 ave 1.65548e+06 max 1.65548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655478 Ave neighs/atom = 413.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.597775454062, Press = -1.15717307699586 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 319.68569 -16799.422 0 -16634.172 -76.766655 44093.774 42000 310.48525 -16798.949 0 -16638.456 -272.95369 44095.376 Loop time of 496.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.950 hours/ns, 2.014 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.49 | 494.49 | 494.49 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55826 | 0.55826 | 0.55826 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.2266 | 1.2266 | 1.2266 | 0.0 | 0.25 Other | | 0.3423 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65363e+06 ave 1.65363e+06 max 1.65363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653634 Ave neighs/atom = 413.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.554497956851, Press = -0.87025077116857 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 310.48525 -16798.949 0 -16638.456 -272.95369 44095.376 43000 313.2154 -16796.927 0 -16635.022 -480.20245 44105.277 Loop time of 500.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 139.118 hours/ns, 1.997 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.18 | 498.18 | 498.18 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71839 | 0.71839 | 0.71839 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.6066 | 1.6066 | 1.6066 | 0.0 | 0.32 Other | | 0.3226 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65355e+06 ave 1.65355e+06 max 1.65355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653553 Ave neighs/atom = 413.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.565296988751, Press = -0.686899884946493 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 313.2154 -16796.927 0 -16635.022 -480.20245 44105.277 44000 313.32252 -16802.893 0 -16640.933 -780.44155 44101.661 Loop time of 496.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.999 hours/ns, 2.013 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.77 | 494.77 | 494.77 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52484 | 0.52484 | 0.52484 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.1523 | 1.1523 | 1.1523 | 0.0 | 0.23 Other | | 0.3463 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65393e+06 ave 1.65393e+06 max 1.65393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653929 Ave neighs/atom = 413.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.521099701972, Press = -0.488473118331961 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 313.32252 -16802.893 0 -16640.933 -780.44155 44101.661 45000 315.03263 -16800.128 0 -16637.284 -1117.0851 44116.399 Loop time of 494.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.393 hours/ns, 2.022 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.67 | 492.67 | 492.67 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53313 | 0.53313 | 0.53313 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.2143 | 1.2143 | 1.2143 | 0.0 | 0.25 Other | | 0.2003 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65332e+06 ave 1.65332e+06 max 1.65332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653317 Ave neighs/atom = 413.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.532797215484, Press = -0.662065222976703 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 315.03263 -16800.128 0 -16637.284 -1117.0851 44116.399 46000 319.70729 -16797.261 0 -16632.001 -2498.1529 44155.236 Loop time of 446.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.145 hours/ns, 2.238 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.25 | 445.25 | 445.25 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41302 | 0.41302 | 0.41302 | 0.0 | 0.09 Output | 0.020435 | 0.020435 | 0.020435 | 0.0 | 0.00 Modify | 1.009 | 1.009 | 1.009 | 0.0 | 0.23 Other | | 0.2348 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65329e+06 ave 1.65329e+06 max 1.65329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653289 Ave neighs/atom = 413.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.564009240975, Press = -0.471839649088242 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 319.70729 -16797.261 0 -16632.001 -2498.1529 44155.236 47000 307.82831 -16799.318 0 -16640.198 -2694.2078 44152.936 Loop time of 432.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.234 hours/ns, 2.310 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.01 | 431.01 | 431.01 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43034 | 0.43034 | 0.43034 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.1105 | 1.1105 | 1.1105 | 0.0 | 0.26 Other | | 0.2888 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65157e+06 ave 1.65157e+06 max 1.65157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1651570 Ave neighs/atom = 412.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.584649922212, Press = 0.304439854582165 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 307.82831 -16799.318 0 -16640.198 -2694.2078 44152.936 48000 310.44819 -16794.577 0 -16634.103 -1037.5798 44122.011 Loop time of 431.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.989 hours/ns, 2.315 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.02 | 430.02 | 430.02 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46719 | 0.46719 | 0.46719 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.2391 | 1.2391 | 1.2391 | 0.0 | 0.29 Other | | 0.2352 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6524e+06 ave 1.6524e+06 max 1.6524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652405 Ave neighs/atom = 413.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.577399737107, Press = 0.657110557472512 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 310.44819 -16794.577 0 -16634.103 -1037.5798 44122.011 49000 312.48936 -16800.026 0 -16638.496 -314.76075 44094.074 Loop time of 435.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.042 hours/ns, 2.295 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 434.1 | 434.1 | 434.1 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42215 | 0.42215 | 0.42215 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.0276 | 1.0276 | 1.0276 | 0.0 | 0.24 Other | | 0.1985 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65257e+06 ave 1.65257e+06 max 1.65257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652570 Ave neighs/atom = 413.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.560807914465, Press = 0.360294285199076 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 312.48936 -16800.026 0 -16638.496 -314.76075 44094.074 50000 316.95672 -16800.09 0 -16636.251 43.993533 44087.116 Loop time of 433.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.515 hours/ns, 2.305 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.17 | 432.17 | 432.17 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32324 | 0.32324 | 0.32324 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.0546 | 1.0546 | 1.0546 | 0.0 | 0.24 Other | | 0.3081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65361e+06 ave 1.65361e+06 max 1.65361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653612 Ave neighs/atom = 413.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.5585642256, Press = 0.23601418258247 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 316.95672 -16800.09 0 -16636.251 43.993533 44087.116 51000 322.63296 -16795.384 0 -16628.611 542.93457 44085.682 Loop time of 433.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.298 hours/ns, 2.309 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.4 | 431.4 | 431.4 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47528 | 0.47528 | 0.47528 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.95851 | 0.95851 | 0.95851 | 0.0 | 0.22 Other | | 0.2397 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65377e+06 ave 1.65377e+06 max 1.65377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653767 Ave neighs/atom = 413.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.589306313489, Press = 0.333065131072772 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 322.63296 -16795.384 0 -16628.611 542.93457 44085.682 52000 315.99932 -16799.265 0 -16635.922 1282.9793 44059.095 Loop time of 433.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.297 hours/ns, 2.309 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.37 | 431.37 | 431.37 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47517 | 0.47517 | 0.47517 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.98542 | 0.98542 | 0.98542 | 0.0 | 0.23 Other | | 0.2434 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65407e+06 ave 1.65407e+06 max 1.65407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654072 Ave neighs/atom = 413.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.646790873708, Press = 0.126659504167902 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 315.99932 -16799.265 0 -16635.922 1282.9793 44059.095 53000 313.08115 -16800.191 0 -16638.356 1856.3642 44042.159 Loop time of 434.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.609 hours/ns, 2.303 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.68 | 432.68 | 432.68 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43019 | 0.43019 | 0.43019 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.94235 | 0.94235 | 0.94235 | 0.0 | 0.22 Other | | 0.1373 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6546e+06 ave 1.6546e+06 max 1.6546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654599 Ave neighs/atom = 413.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.638444988329, Press = -0.250234284745133 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 313.08115 -16800.191 0 -16638.356 1856.3642 44042.159 54000 311.31727 -16795.76 0 -16634.837 1599.5024 44055.761 Loop time of 419.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.584 hours/ns, 2.383 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.15 | 418.15 | 418.15 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42549 | 0.42549 | 0.42549 | 0.0 | 0.10 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.93668 | 0.93668 | 0.93668 | 0.0 | 0.22 Other | | 0.1902 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65487e+06 ave 1.65487e+06 max 1.65487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654869 Ave neighs/atom = 413.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.658497447825, Press = -0.801166119119735 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 311.31727 -16795.76 0 -16634.837 1599.5024 44055.761 55000 306.28833 -16797.133 0 -16638.809 743.15148 44072.447 Loop time of 383.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.540 hours/ns, 2.607 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.05 | 382.05 | 382.05 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28432 | 0.28432 | 0.28432 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.85585 | 0.85585 | 0.85585 | 0.0 | 0.22 Other | | 0.3565 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65465e+06 ave 1.65465e+06 max 1.65465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654654 Ave neighs/atom = 413.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.662122792404, Press = -0.914251989142532 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 306.28833 -16797.133 0 -16638.809 743.15148 44072.447 56000 315.63429 -16798.741 0 -16635.586 -459.74819 44101.948 Loop time of 380.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.678 hours/ns, 2.629 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.04 | 379.04 | 379.04 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30221 | 0.30221 | 0.30221 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.87642 | 0.87642 | 0.87642 | 0.0 | 0.23 Other | | 0.2252 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65392e+06 ave 1.65392e+06 max 1.65392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653918 Ave neighs/atom = 413.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.676736133545, Press = -0.993933917583327 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 315.63429 -16798.741 0 -16635.586 -459.74819 44101.948 57000 315.73291 -16796.934 0 -16633.728 -995.97664 44117.796 Loop time of 379.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.500 hours/ns, 2.633 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.4 | 378.4 | 378.4 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35152 | 0.35152 | 0.35152 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.73013 | 0.73013 | 0.73013 | 0.0 | 0.19 Other | | 0.3193 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65383e+06 ave 1.65383e+06 max 1.65383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653830 Ave neighs/atom = 413.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.672572393163, Press = -0.826718189220647 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 315.73291 -16796.934 0 -16633.728 -995.97664 44117.796 58000 311.51726 -16797.36 0 -16636.333 -1193.3229 44121.489 Loop time of 385.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.158 hours/ns, 2.592 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.17 | 384.17 | 384.17 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47209 | 0.47209 | 0.47209 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.86086 | 0.86086 | 0.86086 | 0.0 | 0.22 Other | | 0.2635 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65286e+06 ave 1.65286e+06 max 1.65286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652858 Ave neighs/atom = 413.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.657002607127, Press = -0.517991605639662 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 311.51726 -16797.36 0 -16636.333 -1193.3229 44121.489 59000 314.82745 -16798.791 0 -16636.053 -1529.5354 44127.03 Loop time of 382.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.337 hours/ns, 2.612 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.24 | 381.24 | 381.24 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4217 | 0.4217 | 0.4217 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.87599 | 0.87599 | 0.87599 | 0.0 | 0.23 Other | | 0.2793 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65276e+06 ave 1.65276e+06 max 1.65276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652763 Ave neighs/atom = 413.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.62957620662, Press = -0.101587963715221 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 314.82745 -16798.791 0 -16636.053 -1529.5354 44127.03 60000 316.6147 -16797.113 0 -16633.451 -1807.7777 44136.839 Loop time of 382.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.299 hours/ns, 2.613 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.27 | 381.27 | 381.27 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36927 | 0.36927 | 0.36927 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.79743 | 0.79743 | 0.79743 | 0.0 | 0.21 Other | | 0.2422 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65266e+06 ave 1.65266e+06 max 1.65266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652665 Ave neighs/atom = 413.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.623479723166, Press = 0.140417864165496 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 316.6147 -16797.113 0 -16633.451 -1807.7777 44136.839 61000 318.0324 -16801.751 0 -16637.356 -2038.3473 44135.261 Loop time of 381.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.884 hours/ns, 2.623 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.72 | 379.72 | 379.72 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28265 | 0.28265 | 0.28265 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.97214 | 0.97214 | 0.97214 | 0.0 | 0.26 Other | | 0.2056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65246e+06 ave 1.65246e+06 max 1.65246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652458 Ave neighs/atom = 413.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.621761581079, Press = 0.941032078756593 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 318.0324 -16801.751 0 -16637.356 -2038.3473 44135.261 62000 311.81579 -16795.597 0 -16634.416 -569.26328 44108.908 Loop time of 344.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.823 hours/ns, 2.899 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.58 | 343.58 | 343.58 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27997 | 0.27997 | 0.27997 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.87279 | 0.87279 | 0.87279 | 0.0 | 0.25 Other | | 0.2298 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65247e+06 ave 1.65247e+06 max 1.65247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652469 Ave neighs/atom = 413.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.625667490513, Press = 1.20245990573227 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 311.81579 -16795.597 0 -16634.416 -569.26328 44108.908 63000 312.30478 -16797.783 0 -16636.349 212.89862 44085.967 Loop time of 339.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.339 hours/ns, 2.944 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.29 | 338.29 | 338.29 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31983 | 0.31983 | 0.31983 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.74777 | 0.74777 | 0.74777 | 0.0 | 0.22 Other | | 0.2661 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65308e+06 ave 1.65308e+06 max 1.65308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653085 Ave neighs/atom = 413.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.631439782486, Press = 0.400787446962899 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 312.30478 -16797.783 0 -16636.349 212.89862 44085.967 64000 309.62527 -16798.942 0 -16638.893 464.08727 44077.745 Loop time of 341.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.942 hours/ns, 2.926 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.55 | 340.55 | 340.55 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30343 | 0.30343 | 0.30343 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.74408 | 0.74408 | 0.74408 | 0.0 | 0.22 Other | | 0.193 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65421e+06 ave 1.65421e+06 max 1.65421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654206 Ave neighs/atom = 413.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.608996952341, Press = 0.240150463529691 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 309.62527 -16798.942 0 -16638.893 464.08727 44077.745 65000 316.18983 -16798.433 0 -16634.991 661.06231 44075.606 Loop time of 314.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.275 ns/day, 87.382 hours/ns, 3.179 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.38 | 313.38 | 313.38 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31211 | 0.31211 | 0.31211 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.73744 | 0.73744 | 0.73744 | 0.0 | 0.23 Other | | 0.1496 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65346e+06 ave 1.65346e+06 max 1.65346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653456 Ave neighs/atom = 413.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.596578998929, Press = -0.0312979341862299 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 316.18983 -16798.433 0 -16634.991 661.06231 44075.606 66000 311.707 -16794.631 0 -16633.506 1424.3556 44062.459 Loop time of 280.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.828 hours/ns, 3.569 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.08 | 279.08 | 279.08 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26704 | 0.26704 | 0.26704 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.69591 | 0.69591 | 0.69591 | 0.0 | 0.25 Other | | 0.1393 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65422e+06 ave 1.65422e+06 max 1.65422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654225 Ave neighs/atom = 413.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.585666254664, Press = -0.260224519063932 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 311.707 -16794.631 0 -16633.506 1424.3556 44062.459 67000 311.94008 -16796.09 0 -16634.845 1616.8697 44055.325 Loop time of 278.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.296 hours/ns, 3.594 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.17 | 277.17 | 277.17 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27156 | 0.27156 | 0.27156 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.71095 | 0.71095 | 0.71095 | 0.0 | 0.26 Other | | 0.1138 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65373e+06 ave 1.65373e+06 max 1.65373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653726 Ave neighs/atom = 413.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.61853563497, Press = -0.716512054367216 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 311.94008 -16796.09 0 -16634.845 1616.8697 44055.325 68000 317.65205 -16797.217 0 -16633.019 596.61535 44080.702 Loop time of 279.083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.523 hours/ns, 3.583 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.97 | 277.97 | 277.97 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31939 | 0.31939 | 0.31939 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.6667 | 0.6667 | 0.6667 | 0.0 | 0.24 Other | | 0.1302 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65453e+06 ave 1.65453e+06 max 1.65453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654526 Ave neighs/atom = 413.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.639270036862, Press = -0.972719475628453 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 317.65205 -16797.217 0 -16633.019 596.61535 44080.702 69000 317.63577 -16802.84 0 -16638.65 -622.16652 44099.302 Loop time of 279.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.710 hours/ns, 3.575 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.75 | 278.75 | 278.75 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19369 | 0.19369 | 0.19369 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.61816 | 0.61816 | 0.61816 | 0.0 | 0.22 Other | | 0.192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65353e+06 ave 1.65353e+06 max 1.65353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653531 Ave neighs/atom = 413.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.652940590301, Press = -0.849814595358827 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 317.63577 -16802.84 0 -16638.65 -622.16652 44099.302 70000 309.03408 -16796.442 0 -16636.698 -695.36849 44110.045 Loop time of 279.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.626 hours/ns, 3.578 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.39 | 278.39 | 278.39 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27853 | 0.27853 | 0.27853 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.68386 | 0.68386 | 0.68386 | 0.0 | 0.24 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65352e+06 ave 1.65352e+06 max 1.65352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653516 Ave neighs/atom = 413.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.625011171131, Press = -0.537154469547255 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 309.03408 -16796.442 0 -16636.698 -695.36849 44110.045 71000 312.24618 -16799.913 0 -16638.51 -533.17712 44101.065 Loop time of 278.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.371 hours/ns, 3.590 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.52 | 277.52 | 277.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23816 | 0.23816 | 0.23816 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.601 | 0.601 | 0.601 | 0.0 | 0.22 Other | | 0.1711 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.653e+06 ave 1.653e+06 max 1.653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653004 Ave neighs/atom = 413.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.627375056193, Press = -0.174022934898537 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 312.24618 -16799.913 0 -16638.51 -533.17712 44101.065 72000 315.60369 -16799.484 0 -16636.345 -426.46446 44100.719 Loop time of 277.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.140 hours/ns, 3.601 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.79 | 276.79 | 276.79 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22952 | 0.22952 | 0.22952 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.58721 | 0.58721 | 0.58721 | 0.0 | 0.21 Other | | 0.1013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65314e+06 ave 1.65314e+06 max 1.65314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653139 Ave neighs/atom = 413.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.598541986626, Press = -0.0543351427460945 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 315.60369 -16799.484 0 -16636.345 -426.46446 44100.719 73000 309.07866 -16799.51 0 -16639.744 -267.50327 44094.381 Loop time of 278.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.430 hours/ns, 3.587 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.72 | 277.72 | 277.72 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28324 | 0.28324 | 0.28324 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.60509 | 0.60509 | 0.60509 | 0.0 | 0.22 Other | | 0.1344 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65355e+06 ave 1.65355e+06 max 1.65355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653554 Ave neighs/atom = 413.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.606484979874, Press = -0.0100907308460743 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 309.07866 -16799.51 0 -16639.744 -267.50327 44094.381 74000 306.4669 -16796.524 0 -16638.107 -178.64744 44096.719 Loop time of 280.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.977 hours/ns, 3.562 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.63 | 279.63 | 279.63 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31205 | 0.31205 | 0.31205 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.66847 | 0.66847 | 0.66847 | 0.0 | 0.24 Other | | 0.1104 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65353e+06 ave 1.65353e+06 max 1.65353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653526 Ave neighs/atom = 413.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.618445172429, Press = 0.0282324290273486 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 306.4669 -16796.524 0 -16638.107 -178.64744 44096.719 75000 316.14486 -16796.129 0 -16632.71 -103.34407 44098.725 Loop time of 279.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.697 hours/ns, 3.575 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.67 | 278.67 | 278.67 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26309 | 0.26309 | 0.26309 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.64739 | 0.64739 | 0.64739 | 0.0 | 0.23 Other | | 0.1308 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65363e+06 ave 1.65363e+06 max 1.65363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653631 Ave neighs/atom = 413.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.664426729935, Press = 0.15742701417478 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 316.14486 -16796.129 0 -16632.71 -103.34407 44098.725 76000 314.56287 -16802.213 0 -16639.612 328.69751 44076.955 Loop time of 279.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.501 hours/ns, 3.584 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.94 | 277.94 | 277.94 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24669 | 0.24669 | 0.24669 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.64631 | 0.64631 | 0.64631 | 0.0 | 0.23 Other | | 0.1759 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65319e+06 ave 1.65319e+06 max 1.65319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653191 Ave neighs/atom = 413.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683880434551, Press = 0.282595395896658 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 314.56287 -16802.213 0 -16639.612 328.69751 44076.955 77000 323.48672 -16800.644 0 -16633.43 1264.5936 44059.747 Loop time of 278.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.280 hours/ns, 3.594 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.2 | 277.2 | 277.2 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26249 | 0.26249 | 0.26249 | 0.0 | 0.09 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.60794 | 0.60794 | 0.60794 | 0.0 | 0.22 Other | | 0.1342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6547e+06 ave 1.6547e+06 max 1.6547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654701 Ave neighs/atom = 413.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.704064554827, Press = 0.383724591123966 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 323.48672 -16800.644 0 -16633.43 1264.5936 44059.747 78000 310.47532 -16796.952 0 -16636.464 2690.791 44027.791 Loop time of 277.087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.969 hours/ns, 3.609 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.86 | 275.86 | 275.86 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30672 | 0.30672 | 0.30672 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.73783 | 0.73783 | 0.73783 | 0.0 | 0.27 Other | | 0.1827 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65451e+06 ave 1.65451e+06 max 1.65451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654511 Ave neighs/atom = 413.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.710400648223, Press = 0.193181289169051 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 310.47532 -16796.952 0 -16636.464 2690.791 44027.791 79000 318.2801 -16796.256 0 -16631.734 2087.4865 44046.074 Loop time of 279.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.566 hours/ns, 3.581 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.19 | 278.19 | 278.19 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25455 | 0.25455 | 0.25455 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.6628 | 0.6628 | 0.6628 | 0.0 | 0.24 Other | | 0.1298 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65586e+06 ave 1.65586e+06 max 1.65586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655857 Ave neighs/atom = 413.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.752246343122, Press = -0.321992330898805 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 318.2801 -16796.256 0 -16631.734 2087.4865 44046.074 80000 320.48648 -16802.553 0 -16636.89 297.82505 44078.137 Loop time of 280.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.899 hours/ns, 3.566 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.37 | 279.37 | 279.37 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29616 | 0.29616 | 0.29616 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.59397 | 0.59397 | 0.59397 | 0.0 | 0.21 Other | | 0.1799 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65468e+06 ave 1.65468e+06 max 1.65468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654680 Ave neighs/atom = 413.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766133094366, Press = -0.369422621788677 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 320.48648 -16802.553 0 -16636.89 297.82505 44078.137 81000 318.53187 -16798.583 0 -16633.93 -12.159174 44091.532 Loop time of 279.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.611 hours/ns, 3.579 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.22 | 278.22 | 278.22 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27462 | 0.27462 | 0.27462 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.71977 | 0.71977 | 0.71977 | 0.0 | 0.26 Other | | 0.1831 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65492e+06 ave 1.65492e+06 max 1.65492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654922 Ave neighs/atom = 413.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.752138888799, Press = -0.282988633447596 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 318.53187 -16798.583 0 -16633.93 -12.159174 44091.532 82000 314.56305 -16801.791 0 -16639.189 -180.40953 44088.842 Loop time of 278.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.242 hours/ns, 3.596 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.18 | 277.18 | 277.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18437 | 0.18437 | 0.18437 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.59135 | 0.59135 | 0.59135 | 0.0 | 0.21 Other | | 0.1175 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65339e+06 ave 1.65339e+06 max 1.65339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653386 Ave neighs/atom = 413.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.753459907185, Press = -0.320782627917261 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 314.56305 -16801.791 0 -16639.189 -180.40953 44088.842 83000 314.76936 -16795.283 0 -16632.576 -650.19562 44112.443 Loop time of 278.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.383 hours/ns, 3.590 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.52 | 277.52 | 277.52 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.77649 | 0.77649 | 0.77649 | 0.0 | 0.28 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6538e+06 ave 1.6538e+06 max 1.6538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653805 Ave neighs/atom = 413.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.76118171423, Press = -0.500794733506196 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 314.76936 -16795.283 0 -16632.576 -650.19562 44112.443 84000 308.07154 -16795.814 0 -16636.569 -1505.8643 44129.892 Loop time of 281.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.254 hours/ns, 3.550 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.72 | 280.72 | 280.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29199 | 0.29199 | 0.29199 | 0.0 | 0.10 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.51418 | 0.51418 | 0.51418 | 0.0 | 0.18 Other | | 0.1886 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65337e+06 ave 1.65337e+06 max 1.65337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653373 Ave neighs/atom = 413.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776401601314, Press = -0.525067679740696 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 308.07154 -16795.814 0 -16636.569 -1505.8643 44129.892 85000 312.91701 -16795.245 0 -16633.494 -2197.8042 44149.652 Loop time of 280.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.831 hours/ns, 3.569 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.28 | 279.28 | 279.28 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18511 | 0.18511 | 0.18511 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.50026 | 0.50026 | 0.50026 | 0.0 | 0.18 Other | | 0.2244 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65253e+06 ave 1.65253e+06 max 1.65253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652529 Ave neighs/atom = 413.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813108469595, Press = -0.405632709389572 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 312.91701 -16795.245 0 -16633.494 -2197.8042 44149.652 86000 313.10687 -16797.152 0 -16635.304 -2137.9732 44144.617 Loop time of 277.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.053 hours/ns, 3.605 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.38 | 276.38 | 276.38 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27441 | 0.27441 | 0.27441 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.57116 | 0.57116 | 0.57116 | 0.0 | 0.21 Other | | 0.1705 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65221e+06 ave 1.65221e+06 max 1.65221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652208 Ave neighs/atom = 413.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810661717919, Press = -0.0516390292741104 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 313.10687 -16797.152 0 -16635.304 -2137.9732 44144.617 87000 310.3301 -16802.328 0 -16641.915 -1227.7742 44112.881 Loop time of 279.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.594 hours/ns, 3.580 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.14 | 278.14 | 278.14 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22266 | 0.22266 | 0.22266 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.79405 | 0.79405 | 0.79405 | 0.0 | 0.28 Other | | 0.1796 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65189e+06 ave 1.65189e+06 max 1.65189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1651890 Ave neighs/atom = 412.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.808359700505, Press = -0.0118802184094039 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 310.3301 -16802.328 0 -16641.915 -1227.7742 44112.881 88000 313.22873 -16797.368 0 -16635.456 -409.03403 44102.226 Loop time of 278.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.451 hours/ns, 3.586 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.59 | 277.59 | 277.59 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25529 | 0.25529 | 0.25529 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.85518 | 0.85518 | 0.85518 | 0.0 | 0.31 Other | | 0.1265 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65358e+06 ave 1.65358e+06 max 1.65358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653583 Ave neighs/atom = 413.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791282573436, Press = -0.0367030970028069 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 313.22873 -16797.368 0 -16635.456 -409.03403 44102.226 89000 314.73744 -16800.066 0 -16637.374 -356.90699 44096.521 Loop time of 280.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.963 hours/ns, 3.563 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.62 | 279.62 | 279.62 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24069 | 0.24069 | 0.24069 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.66903 | 0.66903 | 0.66903 | 0.0 | 0.24 Other | | 0.1393 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65342e+06 ave 1.65342e+06 max 1.65342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653417 Ave neighs/atom = 413.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784744709393, Press = 0.0457312812594291 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 314.73744 -16800.066 0 -16637.374 -356.90699 44096.521 90000 314.4374 -16797.37 0 -16634.834 -294.94468 44100.584 Loop time of 279.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.649 hours/ns, 3.577 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.42 | 278.42 | 278.42 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27508 | 0.27508 | 0.27508 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.75219 | 0.75219 | 0.75219 | 0.0 | 0.27 Other | | 0.08562 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65403e+06 ave 1.65403e+06 max 1.65403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654032 Ave neighs/atom = 413.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.819021831217, Press = 0.16396078776565 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 314.4374 -16797.37 0 -16634.834 -294.94468 44100.584 91000 314.37611 -16797.91 0 -16635.406 329.46039 44084.654 Loop time of 278.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.250 hours/ns, 3.596 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.95 | 276.95 | 276.95 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25441 | 0.25441 | 0.25441 | 0.0 | 0.09 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.72682 | 0.72682 | 0.72682 | 0.0 | 0.26 Other | | 0.1666 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65318e+06 ave 1.65318e+06 max 1.65318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653177 Ave neighs/atom = 413.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823317734733, Press = 0.367207414601364 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 314.37611 -16797.91 0 -16635.406 329.46039 44084.654 92000 321.14325 -16802.725 0 -16636.723 1011.5663 44060.619 Loop time of 280.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.795 hours/ns, 3.571 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.02 | 279.02 | 279.02 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32824 | 0.32824 | 0.32824 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61836 | 0.61836 | 0.61836 | 0.0 | 0.22 Other | | 0.098 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65432e+06 ave 1.65432e+06 max 1.65432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654324 Ave neighs/atom = 413.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853308873171, Press = 0.398132122030722 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 321.14325 -16802.725 0 -16636.723 1011.5663 44060.619 93000 322.04555 -16798.223 0 -16631.754 1851.7209 44049.148 Loop time of 280.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.792 hours/ns, 3.571 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.04 | 279.04 | 279.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20608 | 0.20608 | 0.20608 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.61164 | 0.61164 | 0.61164 | 0.0 | 0.22 Other | | 0.1968 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65482e+06 ave 1.65482e+06 max 1.65482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654817 Ave neighs/atom = 413.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860458100157, Press = 0.270792755787453 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 322.04555 -16798.223 0 -16631.754 1851.7209 44049.148 94000 309.24509 -16797.664 0 -16637.812 2158.34 44039.713 Loop time of 279.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.767 hours/ns, 3.572 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.97 | 278.97 | 278.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20638 | 0.20638 | 0.20638 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.62296 | 0.62296 | 0.62296 | 0.0 | 0.22 Other | | 0.1594 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65551e+06 ave 1.65551e+06 max 1.65551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655514 Ave neighs/atom = 413.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856674334317, Press = -0.0289776271511749 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 309.24509 -16797.664 0 -16637.812 2158.34 44039.713 95000 317.18911 -16804.094 0 -16640.136 1562.4539 44044.577 Loop time of 278.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.432 hours/ns, 3.587 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.71 | 277.71 | 277.71 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22628 | 0.22628 | 0.22628 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.67452 | 0.67452 | 0.67452 | 0.0 | 0.24 Other | | 0.1386 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65552e+06 ave 1.65552e+06 max 1.65552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655522 Ave neighs/atom = 413.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851266878867, Press = -0.329136124600042 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 317.18911 -16804.094 0 -16640.136 1562.4539 44044.577 96000 310.71832 -16795.228 0 -16634.614 1147.5839 44067.871 Loop time of 278.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.459 hours/ns, 3.586 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.64 | 277.64 | 277.64 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35601 | 0.35601 | 0.35601 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.77264 | 0.77264 | 0.77264 | 0.0 | 0.28 Other | | 0.08144 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65525e+06 ave 1.65525e+06 max 1.65525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655251 Ave neighs/atom = 413.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830509292708, Press = -0.428382158594591 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 310.71832 -16795.228 0 -16634.614 1147.5839 44067.871 97000 312.60202 -16802.59 0 -16641.002 111.36028 44081.078 Loop time of 279.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.621 hours/ns, 3.579 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.33 | 278.33 | 278.33 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33217 | 0.33217 | 0.33217 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60971 | 0.60971 | 0.60971 | 0.0 | 0.22 Other | | 0.163 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65473e+06 ave 1.65473e+06 max 1.65473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654732 Ave neighs/atom = 413.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.820091854604, Press = -0.385726941227915 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 312.60202 -16802.59 0 -16641.002 111.36028 44081.078 98000 314.53394 -16799.241 0 -16636.655 124.20634 44087.105 Loop time of 273.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 75.978 hours/ns, 3.656 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.59 | 272.59 | 272.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25807 | 0.25807 | 0.25807 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.55904 | 0.55904 | 0.55904 | 0.0 | 0.20 Other | | 0.1175 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65384e+06 ave 1.65384e+06 max 1.65384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653844 Ave neighs/atom = 413.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823532427466, Press = -0.394800234790023 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 314.53394 -16799.241 0 -16636.655 124.20634 44087.105 99000 305.99653 -16796.929 0 -16638.756 126.68724 44088.596 Loop time of 216.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.132 hours/ns, 4.619 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.77 | 215.77 | 215.77 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22993 | 0.22993 | 0.22993 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38812 | 0.38812 | 0.38812 | 0.0 | 0.18 Other | | 0.08826 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65482e+06 ave 1.65482e+06 max 1.65482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654825 Ave neighs/atom = 413.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842884620431, Press = -0.324526123081706 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 305.99653 -16796.929 0 -16638.756 126.68724 44088.596 100000 312.54651 -16796.257 0 -16634.698 -489.28374 44105.496 Loop time of 217.463 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.406 hours/ns, 4.598 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.56 | 216.56 | 216.56 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20688 | 0.20688 | 0.20688 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58341 | 0.58341 | 0.58341 | 0.0 | 0.27 Other | | 0.1137 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65341e+06 ave 1.65341e+06 max 1.65341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653410 Ave neighs/atom = 413.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864589605505, Press = -0.492812944823258 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 312.54651 -16796.257 0 -16634.698 -489.28374 44105.496 101000 309.57956 -16798.302 0 -16638.277 -1661.8409 44130.417 Loop time of 216.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.030 hours/ns, 4.627 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.24 | 215.24 | 215.24 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22203 | 0.22203 | 0.22203 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.56502 | 0.56502 | 0.56502 | 0.0 | 0.26 Other | | 0.08439 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6538e+06 ave 1.6538e+06 max 1.6538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653801 Ave neighs/atom = 413.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872615560388, Press = -0.603414429310131 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 309.57956 -16798.302 0 -16638.277 -1661.8409 44130.417 102000 315.3879 -16801.428 0 -16638.4 -2426.4817 44145.259 Loop time of 216.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.108 hours/ns, 4.621 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.46 | 215.46 | 215.46 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.332 | 0.332 | 0.332 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4987 | 0.4987 | 0.4987 | 0.0 | 0.23 Other | | 0.1047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65274e+06 ave 1.65274e+06 max 1.65274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652745 Ave neighs/atom = 413.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880625013314, Press = -0.352234769272699 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 315.3879 -16801.428 0 -16638.4 -2426.4817 44145.259 103000 319.38764 -16795.667 0 -16630.572 -1674.7225 44137.856 Loop time of 215.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.953 hours/ns, 4.633 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.01 | 215.01 | 215.01 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.51461 | 0.51461 | 0.51461 | 0.0 | 0.24 Other | | 0.1036 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65294e+06 ave 1.65294e+06 max 1.65294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652939 Ave neighs/atom = 413.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889231146257, Press = -0.104387610024995 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 319.38764 -16795.667 0 -16630.572 -1674.7225 44137.856 104000 308.40633 -16796.16 0 -16636.741 -705.2542 44111.018 Loop time of 203.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.636 hours/ns, 4.905 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.18 | 203.18 | 203.18 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24124 | 0.24124 | 0.24124 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.40312 | 0.40312 | 0.40312 | 0.0 | 0.20 Other | | 0.06321 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65273e+06 ave 1.65273e+06 max 1.65273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652734 Ave neighs/atom = 413.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901173437201, Press = 0.000235498583628699 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 308.40633 -16796.16 0 -16636.741 -705.2542 44111.018 105000 308.07856 -16799.6 0 -16640.351 -160.43216 44090.91 Loop time of 167.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.606 hours/ns, 5.960 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.14 | 167.14 | 167.14 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40838 | 0.40838 | 0.40838 | 0.0 | 0.24 Other | | 0.07028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65298e+06 ave 1.65298e+06 max 1.65298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652984 Ave neighs/atom = 413.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91506884812, Press = -0.0241459865363183 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 308.07856 -16799.6 0 -16640.351 -160.43216 44090.91 106000 313.80278 -16797.231 0 -16635.023 312.67982 44085.681 Loop time of 169.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.509 ns/day, 47.126 hours/ns, 5.894 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.01 | 169.01 | 169.01 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3584 | 0.3584 | 0.3584 | 0.0 | 0.21 Other | | 0.09197 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65438e+06 ave 1.65438e+06 max 1.65438e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654380 Ave neighs/atom = 413.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906650232405, Press = -0.126987339658182 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 313.80278 -16797.231 0 -16635.023 312.67982 44085.681 107000 312.8879 -16799.488 0 -16637.752 215.33417 44083.913 Loop time of 169.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.509 ns/day, 47.194 hours/ns, 5.886 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.36 | 169.36 | 169.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.09 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.3261 | 0.3261 | 0.3261 | 0.0 | 0.19 Other | | 0.05951 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65401e+06 ave 1.65401e+06 max 1.65401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654012 Ave neighs/atom = 413.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888850759477, Press = -0.134848988589453 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 312.8879 -16799.488 0 -16637.752 215.33417 44083.913 108000 309.00946 -16799.679 0 -16639.948 49.704817 44086.16 Loop time of 169.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.510 ns/day, 47.047 hours/ns, 5.904 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.65 | 168.65 | 168.65 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16832 | 0.16832 | 0.16832 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48029 | 0.48029 | 0.48029 | 0.0 | 0.28 Other | | 0.07594 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65446e+06 ave 1.65446e+06 max 1.65446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654455 Ave neighs/atom = 413.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884154850083, Press = -0.216027232514868 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 309.00946 -16799.679 0 -16639.948 49.704817 44086.16 109000 322.50476 -16797.404 0 -16630.698 -7.0824314 44095.395 Loop time of 167.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.633 hours/ns, 5.957 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.22 | 167.22 | 167.22 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42504 | 0.42504 | 0.42504 | 0.0 | 0.25 Other | | 0.07824 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65351e+06 ave 1.65351e+06 max 1.65351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653512 Ave neighs/atom = 413.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896199870649, Press = -0.232559823548519 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 322.50476 -16797.404 0 -16630.698 -7.0824314 44095.395 110000 313.15943 -16797.413 0 -16635.537 69.89387 44090.749 Loop time of 168.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.512 ns/day, 46.907 hours/ns, 5.922 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.21 | 168.21 | 168.21 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19654 | 0.19654 | 0.19654 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 0.23 Other | | 0.07951 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65382e+06 ave 1.65382e+06 max 1.65382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653818 Ave neighs/atom = 413.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901488632865, Press = -0.295492454536655 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 313.15943 -16797.413 0 -16635.537 69.89387 44090.749 111000 302.70387 -16801.298 0 -16644.827 308.10288 44074.824 Loop time of 169.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.985 hours/ns, 5.912 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.52 | 168.52 | 168.52 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14738 | 0.14738 | 0.14738 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43496 | 0.43496 | 0.43496 | 0.0 | 0.26 Other | | 0.04669 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6536e+06 ave 1.6536e+06 max 1.6536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653596 Ave neighs/atom = 413.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898116391539, Press = -0.45207326580188 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 302.70387 -16801.298 0 -16644.827 308.10288 44074.824 112000 315.68848 -16798.823 0 -16635.64 -553.40941 44104.03 Loop time of 170.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.506 ns/day, 47.447 hours/ns, 5.855 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.23 | 170.23 | 170.23 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38918 | 0.38918 | 0.38918 | 0.0 | 0.23 Other | | 0.0609 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65455e+06 ave 1.65455e+06 max 1.65455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654554 Ave neighs/atom = 413.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882996693913, Press = -0.72788410668624 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 315.68848 -16798.823 0 -16635.64 -553.40941 44104.03 113000 312.16065 -16797.865 0 -16636.505 -1794.6749 44134.466 Loop time of 168.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.679 hours/ns, 5.951 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.47 | 167.47 | 167.47 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15043 | 0.15043 | 0.15043 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31923 | 0.31923 | 0.31923 | 0.0 | 0.19 Other | | 0.1029 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65344e+06 ave 1.65344e+06 max 1.65344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653442 Ave neighs/atom = 413.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88915589052, Press = -0.787630369024896 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 312.16065 -16797.865 0 -16636.505 -1794.6749 44134.466 114000 313.81147 -16795.988 0 -16633.775 -2044.0901 44144.63 Loop time of 167.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.565 hours/ns, 5.965 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.02 | 167.02 | 167.02 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34287 | 0.34287 | 0.34287 | 0.0 | 0.20 Other | | 0.06606 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65214e+06 ave 1.65214e+06 max 1.65214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652140 Ave neighs/atom = 413.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887962570133, Press = -0.429523908202228 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 313.81147 -16795.988 0 -16633.775 -2044.0901 44144.63 115000 306.10364 -16797.269 0 -16639.041 -747.4659 44108.373 Loop time of 168.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.684 hours/ns, 5.950 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.41 | 167.41 | 167.41 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21189 | 0.21189 | 0.21189 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35152 | 0.35152 | 0.35152 | 0.0 | 0.21 Other | | 0.08682 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6523e+06 ave 1.6523e+06 max 1.6523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652301 Ave neighs/atom = 413.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885349652668, Press = -0.153852619787228 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 306.10364 -16797.269 0 -16639.041 -747.4659 44108.373 116000 315.37609 -16799.58 0 -16636.558 -370.4228 44097.932 Loop time of 168.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.512 ns/day, 46.878 hours/ns, 5.926 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.07 | 168.07 | 168.07 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45037 | 0.45037 | 0.45037 | 0.0 | 0.27 Other | | 0.08315 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65289e+06 ave 1.65289e+06 max 1.65289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652894 Ave neighs/atom = 413.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880455891994, Press = -0.139633427396722 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 315.37609 -16799.58 0 -16636.558 -370.4228 44097.932 117000 313.95347 -16795.49 0 -16633.204 -30.314109 44096.465 Loop time of 169.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.979 hours/ns, 5.913 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.53 | 168.53 | 168.53 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39335 | 0.39335 | 0.39335 | 0.0 | 0.23 Other | | 0.04633 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65374e+06 ave 1.65374e+06 max 1.65374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653743 Ave neighs/atom = 413.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87102906464, Press = -0.094826800552785 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 313.95347 -16795.49 0 -16633.204 -30.314109 44096.465 118000 319.26419 -16798.055 0 -16633.024 270.9195 44085.815 Loop time of 168.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.720 hours/ns, 5.946 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.48 | 167.48 | 167.48 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17585 | 0.17585 | 0.17585 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43239 | 0.43239 | 0.43239 | 0.0 | 0.26 Other | | 0.1033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65342e+06 ave 1.65342e+06 max 1.65342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653422 Ave neighs/atom = 413.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874258507241, Press = -0.0605829374020861 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 319.26419 -16798.055 0 -16633.024 270.9195 44085.815 119000 311.44685 -16798.994 0 -16638.004 724.08962 44071.043 Loop time of 129.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.031 hours/ns, 7.709 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.25 | 129.25 | 129.25 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088416 | 0.088416 | 0.088416 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.31979 | 0.31979 | 0.31979 | 0.0 | 0.25 Other | | 0.0574 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65446e+06 ave 1.65446e+06 max 1.65446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654461 Ave neighs/atom = 413.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88948142817, Press = -0.0321223486762404 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 311.44685 -16798.994 0 -16638.004 724.08962 44071.043 120000 320.078 -16797.73 0 -16632.278 1185.1456 44064.467 Loop time of 111.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.913 hours/ns, 8.986 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.89 | 110.89 | 110.89 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08959 | 0.08959 | 0.08959 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25729 | 0.25729 | 0.25729 | 0.0 | 0.23 Other | | 0.0506 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65427e+06 ave 1.65427e+06 max 1.65427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654267 Ave neighs/atom = 413.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906910642596, Press = 0.0340756593702163 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 320.078 -16797.73 0 -16632.278 1185.1456 44064.467 121000 315.41504 -16799.757 0 -16636.715 1845.7724 44043.974 Loop time of 109.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.496 hours/ns, 9.109 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.38 | 109.38 | 109.38 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22156 | 0.22156 | 0.22156 | 0.0 | 0.20 Other | | 0.04174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6547e+06 ave 1.6547e+06 max 1.6547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654702 Ave neighs/atom = 413.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925218228778, Press = -0.0871849429492314 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 315.41504 -16799.757 0 -16636.715 1845.7724 44043.974 122000 320.76693 -16796.105 0 -16630.297 2249.9077 44043.811 Loop time of 109.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.490 hours/ns, 9.110 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.32 | 109.32 | 109.32 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1295 | 0.1295 | 0.1295 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26267 | 0.26267 | 0.26267 | 0.0 | 0.24 Other | | 0.04938 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65507e+06 ave 1.65507e+06 max 1.65507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655070 Ave neighs/atom = 413.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932301837674, Press = -0.235469783428929 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 320.76693 -16796.105 0 -16630.297 2249.9077 44043.811 123000 310.47207 -16800.139 0 -16639.652 1569.6006 44049.127 Loop time of 108.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.210 hours/ns, 9.195 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.35 | 108.35 | 108.35 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086585 | 0.086585 | 0.086585 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26741 | 0.26741 | 0.26741 | 0.0 | 0.25 Other | | 0.04775 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65468e+06 ave 1.65468e+06 max 1.65468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654682 Ave neighs/atom = 413.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948410453056, Press = -0.44471956465249 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 310.47207 -16800.139 0 -16639.652 1569.6006 44049.127 124000 313.86501 -16794.805 0 -16632.565 466.20204 44085.572 Loop time of 110.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.724 hours/ns, 9.041 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.2 | 110.2 | 110.2 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 0.10 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23559 | 0.23559 | 0.23559 | 0.0 | 0.21 Other | | 0.05422 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65515e+06 ave 1.65515e+06 max 1.65515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655151 Ave neighs/atom = 413.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.954588520495, Press = -0.346828745145816 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 313.86501 -16794.805 0 -16632.565 466.20204 44085.572 125000 311.75447 -16798.623 0 -16637.474 126.47069 44087.012 Loop time of 108.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.246 hours/ns, 9.184 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.49 | 108.49 | 108.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096809 | 0.096809 | 0.096809 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25957 | 0.25957 | 0.25957 | 0.0 | 0.24 Other | | 0.04089 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65337e+06 ave 1.65337e+06 max 1.65337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653373 Ave neighs/atom = 413.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967432723015, Press = -0.30868550267665 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 311.75447 -16798.623 0 -16637.474 126.47069 44087.012 126000 324.72261 -16798.62 0 -16630.767 -165.10231 44098.76 Loop time of 110.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.745 hours/ns, 9.035 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.25 | 110.25 | 110.25 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24698 | 0.24698 | 0.24698 | 0.0 | 0.22 Other | | 0.03372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65391e+06 ave 1.65391e+06 max 1.65391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653913 Ave neighs/atom = 413.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976152918567, Press = -0.35401021268403 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 324.72261 -16798.62 0 -16630.767 -165.10231 44098.76 127000 308.90219 -16795.821 0 -16636.146 -244.2746 44100.515 Loop time of 109.724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.479 hours/ns, 9.114 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.32 | 109.32 | 109.32 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1051 | 0.1051 | 0.1051 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2462 | 0.2462 | 0.2462 | 0.0 | 0.22 Other | | 0.05784 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65312e+06 ave 1.65312e+06 max 1.65312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653120 Ave neighs/atom = 413.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981591479019, Press = -0.507746118196298 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 308.90219 -16795.821 0 -16636.146 -244.2746 44100.515 128000 301.40799 -16793.41 0 -16637.609 -1172.2933 44123.826 Loop time of 109.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.403 hours/ns, 9.137 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.06 | 109.06 | 109.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21203 | 0.21203 | 0.21203 | 0.0 | 0.19 Other | | 0.06563 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65385e+06 ave 1.65385e+06 max 1.65385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653848 Ave neighs/atom = 413.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.984287967245, Press = -0.6335618402401 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 301.40799 -16793.41 0 -16637.609 -1172.2933 44123.826 129000 315.17624 -16799.196 0 -16636.278 -2214.8439 44142.704 Loop time of 109.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.513 hours/ns, 9.104 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.48 | 109.48 | 109.48 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096745 | 0.096745 | 0.096745 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22172 | 0.22172 | 0.22172 | 0.0 | 0.20 Other | | 0.04958 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65251e+06 ave 1.65251e+06 max 1.65251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652513 Ave neighs/atom = 413.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.978699615462, Press = -0.490423695011592 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 315.17624 -16799.196 0 -16636.278 -2214.8439 44142.704 130000 305.49225 -16800.233 0 -16642.32 -1926.1289 44131.527 Loop time of 109.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.471 hours/ns, 9.116 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.3 | 109.3 | 109.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24511 | 0.24511 | 0.24511 | 0.0 | 0.22 Other | | 0.04082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65245e+06 ave 1.65245e+06 max 1.65245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652454 Ave neighs/atom = 413.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975713098135, Press = -0.240029876651318 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 305.49225 -16800.233 0 -16642.32 -1926.1289 44131.527 131000 316.83201 -16798.576 0 -16634.802 -1129.5645 44118.406 Loop time of 109.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.449 hours/ns, 9.123 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.14 | 109.14 | 109.14 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26978 | 0.26978 | 0.26978 | 0.0 | 0.25 Other | | 0.04922 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.65266e+06 ave 1.65266e+06 max 1.65266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1652658 Ave neighs/atom = 413.164 Neighbor list builds = 0 Dangerous builds = 0 44090.8849464928 ALL DONE Total wall time: 19:48:53