LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000942945 secs Initial system volume: 47169.0686179046 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13827.528 -13827.528 -13979.06 -13979.06 293.15 293.15 47169.069 47169.069 3431.3683 3431.3683 1000 -13665.92 -13665.92 -13819.773 -13819.773 297.63958 297.63958 47688.478 47688.478 -1885.8296 -1885.8296 Loop time of 46.2625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.851 hours/ns, 21.616 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.89 | 45.89 | 45.89 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090736 | 0.090736 | 0.090736 | 0.0 | 0.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25279 | 0.25279 | 0.25279 | 0.0 | 0.55 Other | | 0.02856 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13665.92 -13665.92 -13819.773 -13819.773 297.63958 297.63958 47688.478 47688.478 -1885.8296 -1885.8296 2000 -13675.307 -13675.307 -13828.941 -13828.941 297.21651 297.21651 47560.089 47560.089 1054.4741 1054.4741 Loop time of 42.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.016 ns/day, 11.905 hours/ns, 23.333 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.483 | 42.483 | 42.483 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093831 | 0.093831 | 0.093831 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25254 | 0.25254 | 0.25254 | 0.0 | 0.59 Other | | 0.02939 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53999e+06 ave 1.53999e+06 max 1.53999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539988 Ave neighs/atom = 385.689 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13716.924 -13716.924 -13847.53 -13847.53 252.6665 252.6665 47530.987 47530.987 180.85805 180.85805 3000 -13715.661 -13715.661 -13848.839 -13848.839 257.64133 257.64133 47546.761 47546.761 -245.81366 -245.81366 Loop time of 42.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.849 hours/ns, 23.444 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.297 | 42.297 | 42.297 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092146 | 0.092146 | 0.092146 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.23586 | 0.23586 | 0.23586 | 0.0 | 0.55 Other | | 0.02952 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54072e+06 ave 1.54072e+06 max 1.54072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540718 Ave neighs/atom = 385.18 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13715.661 -13715.661 -13848.839 -13848.839 257.64133 257.64133 47546.761 47546.761 -245.81366 -245.81366 4000 -13714.253 -13714.253 -13843.58 -13843.58 250.19219 250.19219 47563.079 47563.079 -463.41691 -463.41691 Loop time of 45.6539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.682 hours/ns, 21.904 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.253 | 45.253 | 45.253 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093493 | 0.093493 | 0.093493 | 0.0 | 0.20 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.26457 | 0.26457 | 0.26457 | 0.0 | 0.58 Other | | 0.04242 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54068e+06 ave 1.54068e+06 max 1.54068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540682 Ave neighs/atom = 385.171 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13714.253 -13714.253 -13843.58 -13843.58 250.19219 250.19219 47563.079 47563.079 -463.41691 -463.41691 5000 -13717.559 -13717.559 -13847.836 -13847.836 252.0296 252.0296 47564.633 47564.633 -767.1722 -767.1722 Loop time of 45.2856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.082 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.91 | 44.91 | 44.91 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095375 | 0.095375 | 0.095375 | 0.0 | 0.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25023 | 0.25023 | 0.25023 | 0.0 | 0.55 Other | | 0.02961 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54015e+06 ave 1.54015e+06 max 1.54015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540148 Ave neighs/atom = 385.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.612834036907, Press = 331.611248976636 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13717.559 -13717.559 -13847.836 -13847.836 252.0296 252.0296 47564.633 47564.633 -767.1722 -767.1722 6000 -13712.505 -13712.505 -13845.675 -13845.675 257.62711 257.62711 47568.072 47568.072 -692.99331 -692.99331 Loop time of 44.9445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.485 hours/ns, 22.250 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.562 | 44.562 | 44.562 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.26 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.23469 | 0.23469 | 0.23469 | 0.0 | 0.52 Other | | 0.02922 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53986e+06 ave 1.53986e+06 max 1.53986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539858 Ave neighs/atom = 384.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884669356341, Press = 63.1754667134351 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13712.505 -13712.505 -13845.675 -13845.675 257.62711 257.62711 47568.072 47568.072 -692.99331 -692.99331 7000 -13717.889 -13717.889 -13847.977 -13847.977 251.66349 251.66349 47508.768 47508.768 787.2574 787.2574 Loop time of 43.4453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.068 hours/ns, 23.017 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.077 | 43.077 | 43.077 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092824 | 0.092824 | 0.092824 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24619 | 0.24619 | 0.24619 | 0.0 | 0.57 Other | | 0.02952 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54066e+06 ave 1.54066e+06 max 1.54066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540656 Ave neighs/atom = 385.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96097104003, Press = 36.688878107925 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13717.889 -13717.889 -13847.977 -13847.977 251.66349 251.66349 47508.768 47508.768 787.2574 787.2574 8000 -13710.641 -13710.641 -13843.814 -13843.814 257.63389 257.63389 47504.515 47504.515 1251.0933 1251.0933 Loop time of 44.1127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.669 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.737 | 43.737 | 43.737 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24046 | 0.24046 | 0.24046 | 0.0 | 0.55 Other | | 0.02986 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5415e+06 ave 1.5415e+06 max 1.5415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541498 Ave neighs/atom = 385.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26514068419, Press = 11.8428370820813 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13710.641 -13710.641 -13843.814 -13843.814 257.63389 257.63389 47504.515 47504.515 1251.0933 1251.0933 9000 -13717.879 -13717.879 -13846.895 -13846.895 249.59031 249.59031 47515.499 47515.499 621.54574 621.54574 Loop time of 42.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.099 | 42.099 | 42.099 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24883 | 0.24883 | 0.24883 | 0.0 | 0.59 Other | | 0.03007 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54254e+06 ave 1.54254e+06 max 1.54254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542536 Ave neighs/atom = 385.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.522087312359, Press = 4.47155094317905 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13717.879 -13717.879 -13846.895 -13846.895 249.59031 249.59031 47515.499 47515.499 621.54574 621.54574 10000 -13715.483 -13715.483 -13847.456 -13847.456 255.31113 255.31113 47537.591 47537.591 52.333187 52.333187 Loop time of 42.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.703 hours/ns, 23.735 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.762 | 41.762 | 41.762 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093287 | 0.093287 | 0.093287 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23402 | 0.23402 | 0.23402 | 0.0 | 0.56 Other | | 0.04223 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54255e+06 ave 1.54255e+06 max 1.54255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542550 Ave neighs/atom = 385.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411410726036, Press = 1.85389193535478 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13715.483 -13715.483 -13847.456 -13847.456 255.31113 255.31113 47537.591 47537.591 52.333187 52.333187 11000 -13719.329 -13719.329 -13849.288 -13849.288 251.41295 251.41295 47542.778 47542.778 -255.39631 -255.39631 Loop time of 44.4749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.485 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.09 | 44.09 | 44.09 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093847 | 0.093847 | 0.093847 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26089 | 0.26089 | 0.26089 | 0.0 | 0.59 Other | | 0.02982 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54102e+06 ave 1.54102e+06 max 1.54102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541022 Ave neighs/atom = 385.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.117395335148, Press = 0.58523296020709 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13719.329 -13719.329 -13849.288 -13849.288 251.41295 251.41295 47542.778 47542.778 -255.39631 -255.39631 12000 -13712.444 -13712.444 -13843.885 -13843.885 254.28024 254.28024 47582.95 47582.95 -984.5944 -984.5944 Loop time of 44.4738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.485 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.103 | 44.103 | 44.103 | 0.0 | 99.17 Neigh | 0 | 0 | | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24959 | 0.24959 | 0.24959 | 0.0 | 0.55 Other | | 0.02983 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54415e+06 ave 1.54415e+06 max 1.54415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544154 Ave neighs/atom = 386.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.648719224894, Press = 8.21987312205606 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13653.205 -13653.205 -13815.053 -13815.053 313.10666 313.10666 47720.18 47720.18 -2374.242 -2374.242 13000 -13654.076 -13654.076 -13813.833 -13813.833 309.0595 309.0595 47663.242 47663.242 -719.4387 -719.4387 Loop time of 41.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.581 hours/ns, 23.987 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.328 | 41.328 | 41.328 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094453 | 0.094453 | 0.094453 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23783 | 0.23783 | 0.23783 | 0.0 | 0.57 Other | | 0.02995 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54011e+06 ave 1.54011e+06 max 1.54011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540114 Ave neighs/atom = 385.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.450226864605, Press = -5.66749318567531 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13654.076 -13654.076 -13813.833 -13813.833 309.0595 309.0595 47663.242 47663.242 -719.4387 -719.4387 14000 -13655.342 -13655.342 -13817.557 -13817.557 313.81716 313.81716 47600.25 47600.25 870.45984 870.45984 Loop time of 42.267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.741 hours/ns, 23.659 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.901 | 41.901 | 41.901 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096004 | 0.096004 | 0.096004 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23937 | 0.23937 | 0.23937 | 0.0 | 0.57 Other | | 0.03048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54169e+06 ave 1.54169e+06 max 1.54169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541690 Ave neighs/atom = 385.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.546811407858, Press = 3.74113939323526 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13655.342 -13655.342 -13817.557 -13817.557 313.81716 313.81716 47600.25 47600.25 870.45984 870.45984 15000 -13649.188 -13649.188 -13813.515 -13813.515 317.90264 317.90264 47648.098 47648.098 -178.42535 -178.42535 Loop time of 42.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.016 ns/day, 11.907 hours/ns, 23.328 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.49 | 42.49 | 42.49 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24495 | 0.24495 | 0.24495 | 0.0 | 0.57 Other | | 0.03071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54339e+06 ave 1.54339e+06 max 1.54339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543386 Ave neighs/atom = 385.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.763560402836, Press = 5.24967613527891 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13649.188 -13649.188 -13813.515 -13813.515 317.90264 317.90264 47648.098 47648.098 -178.42535 -178.42535 16000 -13655.104 -13655.104 -13817.258 -13817.258 313.69982 313.69982 47668.047 47668.047 -992.03623 -992.03623 Loop time of 42.8319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.898 hours/ns, 23.347 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.453 | 42.453 | 42.453 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095897 | 0.095897 | 0.095897 | 0.0 | 0.22 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.25274 | 0.25274 | 0.25274 | 0.0 | 0.59 Other | | 0.03056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54276e+06 ave 1.54276e+06 max 1.54276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542758 Ave neighs/atom = 385.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963732149592, Press = 1.77818174499366 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13655.104 -13655.104 -13817.258 -13817.258 313.69982 313.69982 47668.047 47668.047 -992.03623 -992.03623 17000 -13655.328 -13655.328 -13815.815 -13815.815 310.473 310.473 47611.556 47611.556 617.75831 617.75831 Loop time of 42.0359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.677 hours/ns, 23.789 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.667 | 41.667 | 41.667 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096517 | 0.096517 | 0.096517 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24221 | 0.24221 | 0.24221 | 0.0 | 0.58 Other | | 0.03039 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54138e+06 ave 1.54138e+06 max 1.54138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541380 Ave neighs/atom = 385.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.042362536003, Press = -2.67253311682718 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13655.328 -13655.328 -13815.815 -13815.815 310.473 310.473 47611.556 47611.556 617.75831 617.75831 18000 -13648.896 -13648.896 -13810.803 -13810.803 313.22015 313.22015 47562.715 47562.715 2355.0328 2355.0328 Loop time of 40.9706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.381 hours/ns, 24.408 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.611 | 40.611 | 40.611 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094092 | 0.094092 | 0.094092 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23574 | 0.23574 | 0.23574 | 0.0 | 0.58 Other | | 0.02987 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54341e+06 ave 1.54341e+06 max 1.54341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543406 Ave neighs/atom = 385.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.984262158211, Press = 5.33757138866312 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13648.896 -13648.896 -13810.803 -13810.803 313.22015 313.22015 47562.715 47562.715 2355.0328 2355.0328 19000 -13655.358 -13655.358 -13813.038 -13813.038 305.04335 305.04335 47672.632 47672.632 -996.68857 -996.68857 Loop time of 41.169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.099 ns/day, 11.436 hours/ns, 24.290 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.807 | 40.807 | 40.807 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093978 | 0.093978 | 0.093978 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.23761 | 0.23761 | 0.23761 | 0.0 | 0.58 Other | | 0.03009 | | | 0.07 Nlocal: 4000 ave 4000 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54232e+06 ave 1.54232e+06 max 1.54232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542316 Ave neighs/atom = 385.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180722047907, Press = -2.65898784326021 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13632.421 -13632.421 -13802.498 -13802.498 329.02606 329.02606 47741.039 47741.039 -1940.2488 -1940.2488 20000 -13628.424 -13628.424 -13799.812 -13799.812 331.56261 331.56261 47740.112 47740.112 -1761.2061 -1761.2061 Loop time of 41.4947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.133 | 41.133 | 41.133 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094601 | 0.094601 | 0.094601 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23733 | 0.23733 | 0.23733 | 0.0 | 0.57 Other | | 0.02994 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54129e+06 ave 1.54129e+06 max 1.54129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541290 Ave neighs/atom = 385.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186138696135, Press = -5.17555998128617 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13628.424 -13628.424 -13799.812 -13799.812 331.56261 331.56261 47740.112 47740.112 -1761.2061 -1761.2061 21000 -13635.301 -13635.301 -13806.818 -13806.818 331.81138 331.81138 47677.796 47677.796 -430.5383 -430.5383 Loop time of 39.5139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.976 hours/ns, 25.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.165 | 39.165 | 39.165 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090392 | 0.090392 | 0.090392 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 0.58 Other | | 0.02837 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54202e+06 ave 1.54202e+06 max 1.54202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542016 Ave neighs/atom = 385.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297377215279, Press = -4.71819702928573 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_mress v_P_metal 21000 -13675.798 -13675.798 -13827.715 -13827.715 293.89534 293.89534 47639.218 47639.218 -1116.6321 -1116.6321 22000 -13670.741 -13670.741 -13827.237 -13827.237 302.75238 302.75238 47572.755 47572.755 879.58859 879.58859 Loop time of 38.8738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.798 hours/ns, 25.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.535 | 38.535 | 38.535 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08843 | 0.08843 | 0.08843 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.22224 | 0.22224 | 0.22224 | 0.0 | 0.57 Other | | 0.02799 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5404e+06 ave 1.5404e+06 max 1.5404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540402 Ave neighs/atom = 385.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74509655761, Press = 4.59963577797673 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13670.741 -13670.741 -13827.237 -13827.237 302.75238 302.75238 47572.755 47572.755 879.58859 879.58859 23000 -13674.982 -13674.982 -13825.214 -13825.214 290.63498 290.63498 47635.57 47635.57 -908.4919 -908.4919 Loop time of 38.2992 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.963 | 37.963 | 37.963 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087827 | 0.087827 | 0.087827 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.22068 | 0.22068 | 0.22068 | 0.0 | 0.58 Other | | 0.02736 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543238 Ave neighs/atom = 385.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750927632829, Press = 0.324272239392959 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13674.982 -13674.982 -13825.214 -13825.214 290.63498 290.63498 47635.57 47635.57 -908.4919 -908.4919 24000 -13673.625 -13673.625 -13826.401 -13826.401 295.55548 295.55548 47566.203 47566.203 1042.0574 1042.0574 Loop time of 38.9704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.825 hours/ns, 25.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.63 | 38.63 | 38.63 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089113 | 0.089113 | 0.089113 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22332 | 0.22332 | 0.22332 | 0.0 | 0.57 Other | | 0.02788 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54205e+06 ave 1.54205e+06 max 1.54205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542048 Ave neighs/atom = 385.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712774647983, Press = 2.9472684089411 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13673.625 -13673.625 -13826.401 -13826.401 295.55548 295.55548 47566.203 47566.203 1042.0574 1042.0574 25000 -13676.846 -13676.846 -13826.757 -13826.757 290.01285 290.01285 47649.106 47649.106 -1355.2502 -1355.2502 Loop time of 38.4898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.154 | 38.154 | 38.154 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088007 | 0.088007 | 0.088007 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22069 | 0.22069 | 0.22069 | 0.0 | 0.57 Other | | 0.02742 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54361e+06 ave 1.54361e+06 max 1.54361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543610 Ave neighs/atom = 385.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.716195606783, Press = 1.00796699330941 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13676.846 -13676.846 -13826.757 -13826.757 290.01285 290.01285 47649.106 47649.106 -1355.2502 -1355.2502 26000 -13670.834 -13670.834 -13827.051 -13827.051 302.21225 302.21225 47514.606 47514.606 2558.3531 2558.3531 Loop time of 37.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.552 hours/ns, 26.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.652 | 37.652 | 37.652 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087202 | 0.087202 | 0.087202 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2187 | 0.2187 | 0.2187 | 0.0 | 0.58 Other | | 0.0273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54108e+06 ave 1.54108e+06 max 1.54108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541078 Ave neighs/atom = 385.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788700690406, Press = 1.53957843009491 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13670.834 -13670.834 -13827.051 -13827.051 302.21225 302.21225 47514.606 47514.606 2558.3531 2558.3531 27000 -13672.903 -13672.903 -13823.748 -13823.748 291.81957 291.81957 47691.292 47691.292 -2312.0799 -2312.0799 Loop time of 37.6467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.457 hours/ns, 26.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.315 | 37.315 | 37.315 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086663 | 0.086663 | 0.086663 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.58 Other | | 0.02704 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54542e+06 ave 1.54542e+06 max 1.54542e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1545424 Ave neighs/atom = 386.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.784386762432, Press = 2.96353856266827 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13672.903 -13672.903 -13823.748 -13823.748 291.81957 291.81957 47691.292 47691.292 -2312.0799 -2312.0799 28000 -13674.919 -13674.919 -13825.453 -13825.453 291.21702 291.21702 47568.485 47568.485 1017.0624 1017.0624 Loop time of 38.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.605 hours/ns, 26.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.845 | 37.845 | 37.845 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087602 | 0.087602 | 0.087602 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21895 | 0.21895 | 0.21895 | 0.0 | 0.57 Other | | 0.0275 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54003e+06 ave 1.54003e+06 max 1.54003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540032 Ave neighs/atom = 385.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824704803998, Press = 0.851041883811899 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13674.919 -13674.919 -13825.453 -13825.453 291.21702 291.21702 47568.485 47568.485 1017.0624 1017.0624 29000 -13673.598 -13673.598 -13824.905 -13824.905 292.71376 292.71376 47624.53 47624.53 -518.90012 -518.90012 Loop time of of 39.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.852 hours/ns, 25.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.727 | 38.727 | 38.727 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088749 | 0.088749 | 0.088749 | 0.0 | 0.23 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.22412 | 0.22412 | 0.22412 | 0.0 | 0.57 Other | | 0.02827 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54208e+06 ave 1.54208e+06 max 1.54208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542084 Ave neighs/atom = 385.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929191158717, Press = 0.735250243331347 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13689.891 -13689.891 -13834.674 -13834.674 280.09199 280.09199 47566.113 47566.113 338.51659 338.51659 30000 -13695.254 -13695.254 -13836.812 -13836.812 273.8538 273.8538 47590.828 47590.828 -562.40899 -562.40899 Loop time of 35.3298 on 1 procs for 1000 steps with 4000 atoms Performance: 2.446 ns/day, 9.814 hours/ns, 28.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.017 | 35.017 | 35.017 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081951 | 0.081951 | 0.081951 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.20515 | 0.20515 | 0.20515 | 0.0 | 0.58 Other | | 0.02574 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542618 Ave neighs/atom = 385.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9516209446, Press = 0.427723370011485 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13695.254 -13695.254 -13836.812 -13836.812 273.8538 273.8538 47590.828 47590.828 -562.40899 -562.40899 31000 -13694.619 -13694.619 -13833.198 -13833.198 268.0908 268.0908 47575.542 47575.542 25.274395 25.274395 Loop time of 34.668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.630 hours/ns, 28.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.358 | 34.358 | 34.358 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080441 | 0.080441 | 0.080441 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2042 | 0.2042 | 0.2042 | 0.0 | 0.59 Other | | 0.02537 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54278e+06 ave 1.54278e+06 max 1.54278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542776 Ave neighs/atom = 385.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749026294602, Press = 3.80013218420542 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13672.81 -13672.81 -13822.814 -13822.814 290.19404 290.19404 47628.32 47628.32 -515.01979 -515.01979 32000 -13677.505 -13677.505 -13827.868 -13827.868 290.88652 290.88652 47604.081 47604.081 -174.42214 -174.42214 Loop time of 35.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.829 hours/ns, 28.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.071 | 35.071 | 35.071 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08208 | 0.08208 | 0.08208 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20578 | 0.20578 | 0.20578 | 0.0 | 0.58 Other | | 0.0255 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542146 Ave neighs/atom = 385.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755195170611, Press = -1.56151204192107 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13677.505 -13677.505 -13827.868 -13827.868 290.88652 290.88652 47604.081 47604.081 -174.42214 -174.42214 33000 -13673.065 -13673.065 -13824.813 -13824.813 293.56786 293.56786 47591.953 47591.953 395.24775 395.24775 Loop time of 30.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.408 hours/ns, 33.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.996 | 29.996 | 29.996 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072244 | 0.072244 | 0.072244 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18035 | 0.18035 | 0.18035 | 0.0 | 0.60 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54223e+06 ave 1.54223e+06 max 1.54223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542232 Ave neighs/atom = 385.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70260859867, Press = 3.14213724260916 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13673.065 -13673.065 -13824.813 -13824.813 293.56786 293.56786 47591.953 47591.953 395.24775 395.24775 34000 -13677.316 -13677.316 -13827.34 -13827.34 290.23161 290.23161 47622.467 47622.467 -660.35822 -660.35822 Loop time of 30.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 2.864 ns/day, 8.381 hours/ns, 33.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.898 | 29.898 | 29.898 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07184 | 0.07184 | 0.07184 | 0.0 | 0.24 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.17938 | 0.17938 | 0.17938 | 0.0 | 0.59 Other | | 0.02172 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543240 Ave neighs/atom = 385.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.679130085216, Press = 0.141873586885585 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13677.316 -13677.316 -13827.34 -13827.34 290.23161 290.23161 47622.467 47622.467 -660.35822 -660.35822 35000 -13673.03 -13673.03 -13826.928 -13826.928 297.72734 297.72734 47577.788 47577.788 708.8561 708.8561 Loop time of 31.0554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.777 | 30.777 | 30.777 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072928 | 0.072928 | 0.072928 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 0.59 Other | | 0.02225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54173e+06 ave 1.54173e+06 max 1.54173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541730 Ave neighs/atom = 385.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693785900461, Press = 2.11433897618504 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13673.03 -13673.03 -13826.928 -13826.928 297.72734 297.72734 47577.788 47577.788 708.8561 708.8561 36000 -13674.463 -13674.463 -13825.805 -13825.805 292.78065 292.78065 47659.684 47659.684 -1555.9937 -1555.9937 Loop time of 30.1474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.374 hours/ns, 33.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.875 | 29.875 | 29.875 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071328 | 0.071328 | 0.071328 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17895 | 0.17895 | 0.17895 | 0.0 | 0.59 Other | | 0.02181 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54315e+06 ave 1.54315e+06 max 1.54315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543154 Ave neighs/atom = 385.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.690306074341, Press = 0.302332443223769 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13674.463 -13674.463 -13825.805 -13825.805 292.78065 292.78065 47659.684 47659.684 -1555.9937 -1555.9937 37000 -13671.155 -13671.155 -13823.258 -13823.258 294.2527 294.2527 47492.346 47492.346 3306.6341 3306.6341 Loop time of 30.3552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.082 | 30.082 | 30.082 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071734 | 0.071734 | 0.071734 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17981 | 0.17981 | 0.17981 | 0.0 | 0.59 Other | | 0.02186 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540568 Ave neighs/atom = 385.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756604520464, Press = 2.35893407605611 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13671.155 -13671.155 -13823.258 -13823.258 294.2527 294.2527 47492.346 47492.346 3306.6341 3306.6341 38000 -13676.756 -13676.756 -13824.45 -13824.45 285.72308 285.72308 47664.188 47664.188 -1708.1839 -1708.1839 Loop time of 30.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.807 ns/day, 8.549 hours/ns, 32.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.501 | 30.501 | 30.501 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072394 | 0.072394 | 0.072394 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 0.59 Other | | 0.02239 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54718e+06 ave 1.54718e+06 max 1.54718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1547180 Ave neighs/atom = 386.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780285783943, Press = 1.15062854281748 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13676.756 -13676.756 -13824.45 -13824.45 285.72308 285.72308 47664.188 47664.188 -1708.1839 -1708.1839 39000 -13674.032 -13674.032 -13825.826 -13825.826 293.65494 293.65494 47564.857 47564.857 1113.6328 1113.6328 Loop time of 30.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.393 | 30.393 | 30.393 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072123 | 0.072123 | 0.072123 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18133 | 0.18133 | 0.18133 | 0.0 | 0.59 Other | | 0.02198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54062e+06 ave 1.54062e+06 max 1.54062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540624 Ave neighs/atom = 385.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780604769215, Press = 1.28114470084586 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13674.032 -13674.032 -13825.826 -13825.826 293.65494 293.65494 47564.857 47564.857 1113.6328 1113.6328 40000 -13672.924 -13672.924 -13825.536 -13825.536 295.23801 295.23801 47644.101 47644.101 -1073.3636 -1073.3636 Loop time of 30.628 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.508 hours/ns, 32.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.352 | 30.352 | 30.352 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07227 | 0.07227 | 0.07227 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18123 | 0.18123 | 0.18123 | 0.0 | 0.59 Other | | 0.02213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54352e+06 ave 1.54352e+06 max 1.54352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543524 Ave neighs/atom = 385.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771585506429, Press = 1.31831643687201 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13672.924 -13672.924 -13825.536 -13825.536 295.23801 295.23801 47644.101 47644.101 -1073.3636 -1073.3636 41000 -13674.171 -13674.171 -13825.32 -13825.32 292.40842 292.40842 47559.895 47559.895 1287.8245 1287.8245 Loop time of 30.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.101 | 30.101 | 30.101 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072021 | 0.072021 | 0.072021 | 0.0 | 0.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.1805 | 0.1805 | 0.1805 | 0.0 | 0.59 Other | | 0.02193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54062e+06 ave 1.54062e+06 max 1.54062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540622 Ave neighs/atom = 385.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.727784284212, Press = 0.574987685192644 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13674.171 -13674.171 -13825.32 -13825.32 292.40842 292.40842 47559.895 47559.895 1287.8245 1287.8245 42000 -13677.664 -13677.664 -13828.011 -13828.011 290.85714 290.85714 47664.233 47664.233 -1884.8497 -1884.8497 Loop time of 30.2408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.400 hours/ns, 33.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.966 | 29.966 | 29.966 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072395 | 0.072395 | 0.072395 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.60 Other | | 0.02219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54389e+06 ave 1.54389e+06 max 1.54389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543888 Ave neighs/atom = 385.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.721412149198, Press = 2.46004447565967 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13677.664 -13677.664 -13828.011 -13828.011 290.85714 290.85714 47664.233 47664.233 -1884.8497 -1884.8497 43000 -13671.667 -13671.667 -13822.009 -13822.009 290.84657 290.84657 47569.269 47569.269 1230.3321 1230.3321 Loop time of 29.754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.265 hours/ns, 33.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.484 | 29.484 | 29.484 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070964 | 0.070964 | 0.070964 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1776 | 0.1776 | 0.1776 | 0.0 | 0.60 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54037e+06 ave 1.54037e+06 max 1.54037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540374 Ave neighs/atom = 385.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.71427209073, Press = -0.134276126904292 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13671.667 -13671.667 -13822.009 -13822.009 290.84657 290.84657 47569.269 47569.269 1230.3321 1230.3321 44000 -13672.246 -13672.246 -13825.088 -13825.088 295.68261 295.68261 47619.361 47619.361 -340.75686 -340.75686 Loop time of 30.8776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.6 | 30.6 | 30.6 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072875 | 0.072875 | 0.072875 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18222 | 0.18222 | 0.18222 | 0.0 | 0.59 Other | | 0.02219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54387e+06 ave 1.54387e+06 max 1.54387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543866 Ave neighs/atom = 385.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.728745899345, Press = 1.82239776701315 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13672.246 -13672.246 -13825.088 -13825.088 295.68261 295.68261 47619.361 47619.361 -340.75686 -340.75686 45000 -13675.487 -13675.487 -13825.004 -13825.004 289.25092 289.25092 47602.56 47602.56 42.939565 42.939565 Loop time of 30.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.791 ns/day, 8.600 hours/ns, 32.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.68 | 30.68 | 30.68 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072948 | 0.072948 | 0.072948 | 0.0 | 0.24 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 0.59 Other | | 0.02251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542326 Ave neighs/atom = 385.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746934887388, Press = 0.396454536095316 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13675.487 -13675.487 -13825.004 -13825.004 289.25092 289.25092 47602.56 47602.56 42.939565 42.939565 46000 -13671.995 -13671.995 -13824.78 -13824.78 295.57383 295.57383 47604.602 47604.602 113.60623 113.60623 Loop time of 30.1729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.381 hours/ns, 33.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.901 | 29.901 | 29.901 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071722 | 0.071722 | 0.071722 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17888 | 0.17888 | 0.17888 | 0.0 | 0.59 Other | | 0.0217 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54247e+06 ave 1.54247e+06 max 1.54247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542470 Ave neighs/atom = 385.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712416971809, Press = 1.84165655856845 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13671.995 -13671.995 -13824.78 -13824.78 295.57383 295.57383 47604.602 47604.602 113.60623 113.60623 47000 -13676.465 -13676.465 -13825.656 -13825.656 288.61932 288.61932 47628.189 47628.189 -712.24295 -712.24295 Loop time of 30.4293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.453 hours/ns, 32.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.155 | 30.155 | 30.155 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072133 | 0.072133 | 0.072133 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17996 | 0.17996 | 0.17996 | 0.0 | 0.59 Other | | 0.02191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54237e+06 ave 1.54237e+06 max 1.54237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542372 Ave neighs/atom = 385.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.709895923802, Press = -0.592677293840263 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13676.465 -13676.465 -13825.656 -13825.656 288.61932 288.61932 47628.189 47628.189 -712.24295 -712.24295 48000 -13675.633 -13675.633 -13825.979 -13825.979 290.85324 290.85324 47547.34 47547.34 1597.8097 1597.8097 Loop time of 30.0736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.354 hours/ns, 33.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.8 | 29.8 | 29.8 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072636 | 0.072636 | 0.072636 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17874 | 0.17874 | 0.17874 | 0.0 | 0.59 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54146e+06 ave 1.54146e+06 max 1.54146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541456 Ave neighs/atom = 385.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703702065978, Press = 2.53920568383956 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13675.633 -13675.633 -13825.979 -13825.979 290.85324 290.85324 47547.34 47547.34 1597.8097 1597.8097 49000 -13675.14 -13675.14 -13825.428 -13825.428 290.74164 290.74164 47627.782 47627.782 -659.57626 -659.57626 Loop time of 30.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.546 hours/ns, 32.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.489 | 30.489 | 30.489 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072658 | 0.072658 | 0.072658 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.18232 | 0.18232 | 0.18232 | 0.0 | 0.59 Other | | 0.02236 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54384e+06 ave 1.54384e+06 max 1.54384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543840 Ave neighs/atom = 385.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665889222648, Press = 0.648430328406298 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13675.14 -13675.14 -13825.428 -13825.428 290.74164 290.74164 47627.782 47627.782 -659.57626 -659.57626 50000 -13670.326 -13670.326 -13824.196 -13824.196 297.67283 297.67283 47584.96 47584.96 710.94584 710.94584 Loop time of 30.6812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.404 | 30.404 | 30.404 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072883 | 0.072883 | 0.072883 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18207 | 0.18207 | 0.18207 | 0.0 | 0.59 Other | | 0.02214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54157e+06 ave 1.54157e+06 max 1.54157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541570 Ave neighs/atom = 385.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.691745698296, Press = 1.1817546380021 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13670.326 -13670.326 -13824.196 -13824.196 297.67283 297.67283 47584.96 47584.96 710.94584 710.94584 51000 -13674.679 -13674.679 -13825.257 -13825.257 291.3029 291.3029 47644.692 47644.692 -1127.6037 -1127.6037 Loop time of 30.1005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.361 hours/ns, 33.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.829 | 29.829 | 29.829 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071262 | 0.071262 | 0.071262 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17857 | 0.17857 | 0.17857 | 0.0 | 0.59 Other | | 0.02172 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54341e+06 ave 1.54341e+06 max 1.54341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543414 Ave neighs/atom = 385.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730066749004, Press = 0.745099440050625 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13674.679 -13674.679 -13825.257 -13825.257 291.3029 291.3029 47644.692 47644.692 -1127.6037 -1127.6037 52000 -13672.046 -13672.046 -13823.346 -13823.346 292.70085 292.70085 47545.508 47545.508 1779.6807 1779.6807 Loop time of 30.013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.337 hours/ns, 33.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.741 | 29.741 | 29.741 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072029 | 0.072029 | 0.072029 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17868 | 0.17868 | 0.17868 | 0.0 | 0.60 Other | | 0.02161 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54116e+06 ave 1.54116e+06 max 1.54116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541164 Ave neighs/atom = 385.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756080523884, Press = 1.07939101728766 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13672.046 -13672.046 -13823.346 -13823.346 292.70085 292.70085 47545.508 47545.508 1779.6807 1779.6807 53000 -13671.649 -13671.649 -13821.614 -13821.614 290.11645 290.11645 47696.346 47696.346 -2346.1144 -2346.1144 Loop time of 30.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.266 | 30.266 | 30.266 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072048 | 0.072048 | 0.072048 | 0.0 | 0.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.18052 | 0.18052 | 0.18052 | 0.0 | 0.59 Other | | 0.02198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54513e+06 ave 1.54513e+06 max 1.54513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1545132 Ave neighs/atom = 386.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.729487886694, Press = 0.897007354070158 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13671.649 -13671.649 -13821.614 -13821.614 290.11645 290.11645 47696.346 47696.346 -2346.1144 -2346.1144 54000 -13674.998 -13674.998 -13827.434 -13827.434 294.89743 294.89743 47554.566 47554.566 1319.7495 1319.7495 Loop time of 31.4169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.136 | 31.136 | 31.136 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073519 | 0.073519 | 0.073519 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18425 | 0.18425 | 0.18425 | 0.0 | 0.59 Other | | 0.02271 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54027e+06 ave 1.54027e+06 max 1.54027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540268 Ave neighs/atom = 385.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736111441147, Press = 0.708230701451588 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13674.998 -13674.998 -13827.434 -13827.434 294.89743 294.89743 47554.566 47554.566 1319.7495 1319.7495 55000 -13674.28 -13674.28 -13825.135 -13825.135 291.83878 291.83878 47626.991 47626.991 -639.4621 -639.4621 Loop time of 30.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.795 ns/day, 8.587 hours/ns, 32.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.636 | 30.636 | 30.636 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072803 | 0.072803 | 0.072803 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.59 Other | | 0.02228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5439e+06 ave 1.5439e+06 max 1.5439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543898 Ave neighs/atom = 385.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743493715997, Press = 1.1918910641211 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13674.28 -13674.28 -13825.135 -13825.135 291.83878 291.83878 47626.991 47626.991 -639.4621 -639.4621 56000 -13671.326 -13671.326 -13823.955 -13823.955 295.27123 295.27123 47594.246 47594.246 395.57612 395.57612 Loop time of 30.2347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.858 ns/day, 8.399 hours/ns, 33.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.961 | 29.961 | 29.961 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071783 | 0.071783 | 0.071783 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.60 Other | | 0.02208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54252e+06 ave 1.54252e+06 max 1.54252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542522 Ave neighs/atom = 385.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753211308032, Press = 0.526308497129036 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13671.326 -13671.326 -13823.955 -13823.955 295.27123 295.27123 47594.246 47594.246 395.57612 395.57612 57000 -13677.47 -13677.47 -13826.857 -13826.857 288.99766 288.99766 47605.399 47605.399 -162.75341 -162.75341 Loop time of 31.9311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.870 hours/ns, 31.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.647 | 31.647 | 31.647 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.59 Other | | 0.02309 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543236 Ave neighs/atom = 385.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.748837324498, Press = 1.27398446463708 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13677.47 -13677.47 -13826.857 -13826.857 288.99766 288.99766 47605.399 47605.399 -162.75341 -162.75341 58000 -13673.441 -13673.441 -13825.982 -13825.982 295.10027 295.10027 47610.327 47610.327 -157.90483 -157.90483 Loop time of 31.1033 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.640 hours/ns, 32.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.825 | 30.825 | 30.825 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072991 | 0.072991 | 0.072991 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18289 | 0.18289 | 0.18289 | 0.0 | 0.59 Other | | 0.0225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54221e+06 ave 1.54221e+06 max 1.54221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542214 Ave neighs/atom = 385.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73481773162, Press = -0.0641574553227508 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13673.441 -13673.441 -13825.982 -13825.982 295.10027 295.10027 47610.327 47610.327 -157.90483 -157.90483 59000 -13675.438 -13675.438 -13826.519 -13826.519 292.27546 292.27546 47575.447 47575.447 756.0375 756.0375 Loop time of 30.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.513 hours/ns, 32.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.372 | 30.372 | 30.372 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072105 | 0.072105 | 0.072105 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18123 | 0.18123 | 0.18123 | 0.0 | 0.59 Other | | 0.02228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54192e+06 ave 1.54192e+06 max 1.54192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541920 Ave neighs/atom = 385.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706596884424, Press = 1.91871741261895 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13675.438 -13675.438 -13826.519 -13826.519 292.27546 292.27546 47575.447 47575.447 756.0375 756.0375 60000 -13675.982 -13675.982 -13827.166 -13827.166 292.47634 292.47634 47636.74 47636.74 -1038.2114 -1038.2114 Loop time of 31.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.627 hours/ns, 32.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.78 | 30.78 | 30.78 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073038 | 0.073038 | 0.073038 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18364 | 0.18364 | 0.18364 | 0.0 | 0.59 Other | | 0.02259 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54272e+06 ave 1.54272e+06 max 1.54272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542722 Ave neighs/atom = 385.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715572496906, Press = -0.0122520382442722 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13675.982 -13675.982 -13827.166 -13827.166 292.47634 292.47634 47636.74 47636.74 -1038.2114 -1038.2114 61000 -13674.42 -13674.42 -13826.069 -13826.069 293.37402 293.37402 47568.344 47568.344 983.52524 983.52524 Loop time of 31.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.988 | 30.988 | 30.988 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073724 | 0.073724 | 0.073724 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18435 | 0.18435 | 0.18435 | 0.0 | 0.59 Other | | 0.0226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54084e+06 ave 1.54084e+06 max 1.54084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540844 Ave neighs/atom = 385.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752780464364, Press = 1.40947378439805 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13674.42 -13674.42 -13826.069 -13826.069 293.37402 293.37402 47568.344 47568.344 983.52524 983.52524 62000 -13672.939 -13672.939 -13828.022 -13828.022 300.01843 300.01843 47634.607 47634.607 -914.3431 -914.3431 Loop time of 31.1598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.655 hours/ns, 32.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.881 | 30.881 | 30.881 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073019 | 0.073019 | 0.073019 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18311 | 0.18311 | 0.18311 | 0.0 | 0.59 Other | | 0.02249 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54348e+06 ave 1.54348e+06 max 1.54348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543482 Ave neighs/atom = 385.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790794310424, Press = 0.494731762462683 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13672.939 -13672.939 -13828.022 -13828.022 300.01843 300.01843 47634.607 47634.607 -914.3431 -914.3431 63000 -13670.264 -13670.264 -13825.312 -13825.312 299.95122 299.95122 47600.704 47600.704 164.8523 164.8523 Loop time of 30.4873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.212 | 30.212 | 30.212 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18076 | 0.18076 | 0.18076 | 0.0 | 0.59 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54128e+06 ave 1.54128e+06 max 1.54128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541278 Ave neighs/atom = 385.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810261648469, Press = 0.711296596692147 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13670.264 -13670.264 -13825.312 -13825.312 299.95122 299.95122 47600.704 47600.704 164.8523 164.8523 64000 -13674.192 -13674.192 -13826.84 -13826.84 295.30855 295.30855 47606.491 47606.491 -135.98322 -135.98322 Loop time of 30.369 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.436 hours/ns, 32.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.093 | 30.093 | 30.093 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072199 | 0.072199 | 0.072199 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.60 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54252e+06 ave 1.54252e+06 max 1.54252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542522 Ave neighs/atom = 385.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833880186701, Press = 0.735994087379135 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13674.192 -13674.192 -13826.84 -13826.84 295.30855 295.30855 47606.491 47606.491 -135.98322 -135.98322 65000 -13670.457 -13670.457 -13825.58 -13825.58 300.096 300.096 47615.132 47615.132 -207.22676 -207.22676 Loop time of 30.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.506 hours/ns, 32.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.347 | 30.347 | 30.347 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07191 | 0.07191 | 0.07191 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18119 | 0.18119 | 0.18119 | 0.0 | 0.59 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54196e+06 ave 1.54196e+06 max 1.54196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541962 Ave neighs/atom = 385.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823596892124, Press = 0.608199501903381 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13670.457 -13670.457 -13825.58 -13825.58 300.096 300.096 47615.132 47615.132 -207.22676 -207.22676 66000 -13675.232 -13675.232 -13826.502 -13826.502 292.64187 292.64187 47603.637 47603.637 -34.390161 -34.390161 Loop time of 30.4638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.462 hours/ns, 32.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.189 | 30.189 | 30.189 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071928 | 0.071928 | 0.071928 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18045 | 0.18045 | 0.18045 | 0.0 | 0.59 Other | | 0.0219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54171e+06 ave 1.54171e+06 max 1.54171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541710 Ave neighs/atom = 385.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849801857697, Press = 0.621282995260114 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13675.232 -13675.232 -13826.502 -13826.502 292.64187 292.64187 47603.637 47603.637 -34.390161 -34.390161 67000 -13668.855 -13668.855 -13822.584 -13822.584 297.39958 297.39958 47602.31 47602.31 327.89379 327.89379 Loop time of 30.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.853 | 29.853 | 29.853 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072675 | 0.072675 | 0.072675 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17942 | 0.17942 | 0.17942 | 0.0 | 0.60 Other | | 0.02207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54166e+06 ave 1.54166e+06 max 1.54166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541658 Ave neighs/atom = 385.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881808192935, Press = 0.763516214519152 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13668.855 -13668.855 -13822.584 -13822.584 297.39958 297.39958 47602.31 47602.31 327.89379 327.89379 68000 -13677.367 -13677.367 -13827.324 -13827.324 290.10192 290.10192 47616.724 47616.724 -478.89448 -478.89448 Loop time of 34.7896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.664 hours/ns, 28.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.477 | 34.477 | 34.477 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081612 | 0.081612 | 0.081612 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20603 | 0.20603 | 0.20603 | 0.0 | 0.59 Other | | 0.02529 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54212e+06 ave 1.54212e+06 max 1.54212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542124 Ave neighs/atom = 385.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89737962461, Press = 0.451941054757127 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13677.367 -13677.367 -13827.324 -13827.324 290.10192 290.10192 47616.724 47616.724 -478.89448 -478.89448 69000 -13672.444 -13672.444 -13824.328 -13824.328 293.82856 293.82856 47572.782 47572.782 998.63035 998.63035 Loop time of 35.27 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.797 hours/ns, 28.353 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.957 | 34.957 | 34.957 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082233 | 0.082233 | 0.082233 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.58 Other | | 0.02545 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541430 Ave neighs/atom = 385.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903593551706, Press = 0.861062592518358 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13672.444 -13672.444 -13824.328 -13824.328 293.82856 293.82856 47572.782 47572.782 998.63035 998.63035 70000 -13669.962 -13669.962 -13823.388 -13823.388 296.81359 296.81359 47672.732 47672.732 -1721.1939 -1721.1939 Loop time of 34.5767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.605 hours/ns, 28.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.268 | 34.268 | 34.268 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080991 | 0.080991 | 0.080991 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20227 | 0.20227 | 0.20227 | 0.0 | 0.58 Other | | 0.0251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54293e+06 ave 1.54293e+06 max 1.54293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542932 Ave neighs/atom = 385.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915739536366, Press = 0.317122034688032 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13669.962 -13669.962 -13823.388 -13823.388 296.81359 296.81359 47672.732 47672.732 -1721.1939 -1721.1939 71000 -13673.119 -13673.119 -13826.082 -13826.082 295.91722 295.91722 47536.744 47536.744 1914.0552 1914.0552 Loop time of 34.6013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.611 hours/ns, 28.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.292 | 34.292 | 34.292 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081137 | 0.081137 | 0.081137 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.20238 | 0.20238 | 0.20238 | 0.0 | 0.58 Other | | 0.02571 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53997e+06 ave 1.53997e+06 max 1.53997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539970 Ave neighs/atom = 384.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954504118165, Press = 0.689427002227891 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13673.119 -13673.119 -13826.082 -13826.082 295.91722 295.91722 47536.744 47536.744 1914.0552 1914.0552 72000 -13671.024 -13671.024 -13823.149 -13823.149 294.29695 294.29695 47663.358 47663.358 -1470.9614 -1470.9614 Loop time of 33.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.432 hours/ns, 29.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.652 | 33.652 | 33.652 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08016 | 0.08016 | 0.08016 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19926 | 0.19926 | 0.19926 | 0.0 | 0.59 Other | | 0.02456 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54451e+06 ave 1.54451e+06 max 1.54451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544508 Ave neighs/atom = 386.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970630900067, Press = 0.731866574726521 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13671.024 -13671.024 -13823.149 -13823.149 294.29695 294.29695 47663.358 47663.358 -1470.9614 -1470.9614 73000 -13676.211 -13676.211 -13825.642 -13825.642 289.08308 289.08308 47583.38 47583.38 570.62312 570.62312 Loop time of 34.9241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.701 hours/ns, 28.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.613 | 34.613 | 34.613 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081468 | 0.081468 | 0.081468 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.58 Other | | 0.02527 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54101e+06 ave 1.54101e+06 max 1.54101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541006 Ave neighs/atom = 385.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001526471892, Press = 0.444384302613666 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13676.211 -13676.211 -13825.642 -13825.642 289.08308 289.08308 47583.38 47583.38 570.62312 570.62312 74000 -13672.775 -13672.775 -13824.322 -13824.322 293.1776 293.1776 47625.057 47625.057 -519.72197 -519.72197 Loop time of 35.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.827 hours/ns, 28.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.063 | 35.063 | 35.063 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081861 | 0.081861 | 0.081861 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20514 | 0.20514 | 0.20514 | 0.0 | 0.58 Other | | 0.02562 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54269e+06 ave 1.54269e+06 max 1.54269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542686 Ave neighs/atom = 385.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003461766635, Press = 0.660989309830382 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13672.775 -13672.775 -13824.322 -13824.322 293.1776 293.1776 47625.057 47625.057 -519.72197 -519.72197 75000 -13672.798 -13672.798 -13823.76 -13823.76 292.04651 292.04651 47592.08 47592.08 448.63281 448.63281 Loop time of 34.1269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.480 hours/ns, 29.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.822 | 33.822 | 33.822 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080328 | 0.080328 | 0.080328 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20031 | 0.20031 | 0.20031 | 0.0 | 0.59 Other | | 0.0247 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54248e+06 ave 1.54248e+06 max 1.54248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542482 Ave neighs/atom = 385.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972112317266, Press = 0.333614917559329 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13672.798 -13672.798 -13823.76 -13823.76 292.04651 292.04651 47592.08 47592.08 448.63281 448.63281 76000 -13675.791 -13675.791 -13825.198 -13825.198 289.03827 289.03827 47611.853 47611.853 -226.24661 -226.24661 Loop time of 34.1974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.89 | 33.89 | 33.89 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081645 | 0.081645 | 0.081645 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20109 | 0.20109 | 0.20109 | 0.0 | 0.59 Other | | 0.02478 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5432e+06 ave 1.5432e+06 max 1.5432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543198 Ave neighs/atom = 385.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9715951441, Press = 0.959609315172183 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13675.791 -13675.791 -13825.198 -13825.198 289.03827 289.03827 47611.853 47611.853 -226.24661 -226.24661 77000 -13670.058 -13670.058 -13822.401 -13822.401 294.71779 294.71779 47605.457 47605.457 194.41355 194.41355 Loop time of 34.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.603 hours/ns, 28.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.262 | 34.262 | 34.262 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081148 | 0.081148 | 0.081148 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.59 Other | | 0.02515 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5422e+06 ave 1.5422e+06 max 1.5422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542204 Ave neighs/atom = 385.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.975685151497, Press = -0.211996068919841 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13670.058 -13670.058 -13822.401 -13822.401 294.71779 294.71779 47605.457 47605.457 194.41355 194.41355 78000 -13676.146 -13676.146 -13827.185 -13827.185 292.1952 292.1952 47588.235 47588.235 330.72982 330.72982 Loop time of 34.0998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.472 hours/ns, 29.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.795 | 33.795 | 33.795 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080161 | 0.080161 | 0.080161 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20051 | 0.20051 | 0.20051 | 0.0 | 0.59 Other | | 0.02463 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54281e+06 ave 1.54281e+06 max 1.54281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542806 Ave neighs/atom = 385.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992236097036, Press = 1.23436996173014 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13676.146 -13676.146 -13827.185 -13827.185 292.1952 292.1952 47588.235 47588.235 330.72982 330.72982 79000 -13671.7 -13671.7 -13823.988 -13823.988 294.61013 294.61013 47632.797 47632.797 -707.99153 -707.99153 Loop time of 35.0915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.78 | 34.78 | 34.78 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081463 | 0.081463 | 0.081463 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20483 | 0.20483 | 0.20483 | 0.0 | 0.58 Other | | 0.02526 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54314e+06 ave 1.54314e+06 max 1.54314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543142 Ave neighs/atom = 385.786 Neighbor list builds = 0 Dangerous builds = 0 47604.8429356921 LAMMPS calculation completed