LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 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 = 0.000344992 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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) = 9.433 | 9.433 | 9.433 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 56.8971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.805 hours/ns, 17.576 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.354 | 56.354 | 56.354 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39566 | 0.39566 | 0.39566 | 0.0 | 0.70 Other | | 0.04154 | | | 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: 1.52e+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) = 9.435 | 9.435 | 9.435 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 59.2209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.450 hours/ns, 16.886 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.724 | 58.724 | 58.724 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30257 | 0.30257 | 0.30257 | 0.0 | 0.51 Other | | 0.0475 | | | 0.08 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 1.54276e+06 max 1.54276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542756 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) = 9.435 | 9.435 | 9.435 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 58.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.322 hours/ns, 17.019 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.242 | 58.242 | 58.242 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32732 | 0.32732 | 0.32732 | 0.0 | 0.56 Other | | 0.06196 | | | 0.11 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) = 9.435 | 9.435 | 9.435 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 57.9151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.088 hours/ns, 17.267 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.45 | 57.45 | 57.45 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13986 | 0.13986 | 0.13986 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3036 | 0.3036 | 0.3036 | 0.0 | 0.52 Other | | 0.02174 | | | 0.04 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) = 9.435 | 9.435 | 9.435 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 56.9241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.812 hours/ns, 17.567 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.506 | 56.506 | 56.506 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08547 | 0.08547 | 0.08547 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.291 | 0.291 | 0.291 | 0.0 | 0.51 Other | | 0.04206 | | | 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) = 9.435 | 9.435 | 9.435 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 55.3981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.388 hours/ns, 18.051 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.899 | 54.899 | 54.899 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31837 | 0.31837 | 0.31837 | 0.0 | 0.57 Other | | 0.0619 | | | 0.11 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) = 9.435 | 9.435 | 9.435 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 54.3966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.110 hours/ns, 18.383 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.902 | 53.902 | 53.902 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.29822 | 0.29822 | 0.29822 | 0.0 | 0.55 Other | | 0.04191 | | | 0.08 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) = 9.435 | 9.435 | 9.435 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 50.0993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.916 hours/ns, 19.960 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.551 | 49.551 | 49.551 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36681 | 0.36681 | 0.36681 | 0.0 | 0.73 Other | | 0.02181 | | | 0.04 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) = 9.435 | 9.435 | 9.435 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 51.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.338 hours/ns, 19.374 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.052 | 51.052 | 51.052 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33738 | 0.33738 | 0.33738 | 0.0 | 0.65 Other | | 0.06186 | | | 0.12 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) = 9.435 | 9.435 | 9.435 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 50.3184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.977 hours/ns, 19.873 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.875 | 49.875 | 49.875 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25681 | 0.25681 | 0.25681 | 0.0 | 0.51 Other | | 0.04173 | | | 0.08 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) = 9.435 | 9.435 | 9.435 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 49.751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.820 hours/ns, 20.100 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.365 | 49.365 | 49.365 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21843 | 0.21843 | 0.21843 | 0.0 | 0.44 Other | | 0.02181 | | | 0.04 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) = 9.435 | 9.435 | 9.435 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 47.4692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.186 hours/ns, 21.066 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total -------------------------------------------------------------------- Pair | 44.566 | 44.566 | 44.566 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085177 | 0.085177 | 0.085177 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26821 | 0.26821 | 0.26821 | 0.0 | 0.60 Other | | 0.04189 | | | 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: 1.54415e+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) = 9.435 | 9.435 | 9.435 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 41.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.554 hours/ns, 24.042 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.169 | 41.169 | 41.169 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085541 | 0.085541 | 0.085541 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31729 | 0.31729 | 0.31729 | 0.0 | 0.76 Other | | 0.02162 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 44.4788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.355 hours/ns, 22.483 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.079 | 44.079 | 44.079 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26161 | 0.26161 | 0.26161 | 0.0 | 0.59 Other | | 0.02289 | | | 0.05 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: 0 0 0 0 0 0 0 0 Total # of neighbors = 1543600 Ave neighs/atom = 385.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730174730936, Press = 5.94185641730287 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13671.299 -13671.299 -13824.78 -13824.78 296.91883 296.91883 47658.445 47658.445 -1429.0892 -1429.0892 15000 -13675.671 -13675.671 -13827.33 -13827.33 293.39312 293.39312 47571.402 47571.402 822.01299 822.01299 Loop time of 46.4425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.901 hours/ns, 21.532 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.986 | 45.986 | 45.986 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09543 | 0.09543 | 0.09543 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31874 | 0.31874 | 0.31874 | 0.0 | 0.69 Other | | 0.04181 | | | 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: 1.5402e+06 ave 1.5402e+06 max 1.5402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540202 Ave neighs/atom = 385.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771331516256, Press = 0.560796784971718 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13675.671 -13675.671 -13827.33 -13827.33 293.39312 293.39312 47571.402 47571.402 822.01299 822.01299 16000 -13671.643 -13671.643 -13824.943 -13824.943 296.56909 296.56909 47629.023 47629.023 -596.14261 -596.14261 Loop time of 43.0749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.965 hours/ns, 23.215 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.73 | 42.73 | 42.73 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065184 | 0.065184 | 0.065184 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25839 | 0.25839 | 0.25839 | 0.0 | 0.60 Other | | 0.02161 | | | 0.05 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: 1.54333e+06 ave 1.54333e+06 max 1.54333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543332 Ave neighs/atom = 385.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704434216351, Press = 5.69657496909953 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13671.643 -13671.643 -13824.943 -13824.943 296.56909 296.56909 47629.023 47629.023 -596.14261 -596.14261 17000 -13678.528 -13678.528 -13826.597 -13826.597 286.45007 286.45007 47591.296 47541.296 978.21469 978.21469 Loop time of 42.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.129 | 42.129 | 42.129 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064647 | 0.064647 | 0.064647 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 0.59 Other | | 0.04174 | | | 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: 1.53876e+06 ave 1.53876e+06 max 1.53876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538760 Ave neighs/atom = 384.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.688037160053, Press = 3.79142170789571 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13692.492 -13692.492 -13834.956 -13834.956 275.60656 275.60656 47541.296 47541.296 978.21469 978.21469 18000 -13697.275 -13697.275 -13837.514 -13837.514 271.30065 271.30065 47576.106 47576.106 -225.78982 -225.78982 Loop time of 44.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.828 | 43.828 | 43.828 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26192 | 0.26192 | 0.26192 | 0.0 | 0.59 Other | | 0.04191 | | | 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: 1.5434e+06 ave 1.5434e+06 max 1.5434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543396 Ave neighs/atom = 385.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.659052393791, Press = 0.769739791983061 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13697.275 -13697.275 -13837.514 -13837.514 271.30065 271.30065 47576.106 47576.106 -225.78982 -225.78982 19000 -13694.422 -13694.422 -13835.691 -13835.691 273.29479 273.29479 47587.439 47587.439 -388.59967 -388.59967 Loop time of 45.4767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.989 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.101 | 45.101 | 45.101 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084794 | 0.084794 | 0.084794 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24867 | 0.24867 | 0.24867 | 0.0 | 0.65 Other | | 0.04161 | | | 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: 1.54253e+06 ave 1.54253e+06 max 1.54253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542530 Ave neighs/atom = 385.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.6019915533, Press = 1.05315928998515 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13673.796 -13673.796 -13824.469 -13824.469 291.48783 291.48783 47601.01 47601.01 157.4475 157.4475 20000 -13672.215 -13672.215 -13824.393 -13824.393 294.39962 294.39962 47598.258 47598.258 271.84283 271.84283 Loop time of 45.1972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.555 hours/ns, 22.125 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.894 | 44.894 | 44.894 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17733 | 0.17733 | 0.17733 | 0.0 | 0.39 Other | | 0.0216 | | | 0.05 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: 1.54218e+06 ave 1.54218e+06 max 1.54218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542182 Ave neighs/atom = 385.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.553455156508, Press = 5.35713212674899 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13672.215 -13672.215 -13824.393 -13824.393 294.39962 294.39962 47598.258 47598.258 271.84283 271.84283 21000 -13675.798 -13675.798 -13827.715 -13827.715 293.89534 293.89534 47639.218 47639.218 -1116.6321 -1116.6321 Loop time of 42.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.819 hours/ns, 23.502 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.145 | 42.145 | 42.145 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14526 | 0.14526 | 0.14526 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21772 | 0.21772 | 0.21772 | 0.0 | 0.51 Other | | 0.04172 | | | 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: 1.54296e+06 ave 1.54296e+06 max 1.54296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542964 Ave neighs/atom = 385.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.587277189703, Press = -2.66139971037207 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13697.281 -13697.281 -13837.584 -13837.584 271.4247 271.4247 47583.814 47583.814 -449.33883 -449.33883 22000 -13694.52 -13694.52 -13835.965 -13835.965 273.63622 273.63622 47619.38 47619.38 -1330.8283 -1330.8283 Loop time of 40.9973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.388 hours/ns, 24.392 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.571 | 40.571 | 40.571 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067031 | 0.067031 | 0.067031 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31708 | 0.31708 | 0.31708 | 0.0 | 0.77 Other | | 0.04172 | | | 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: 1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541526 Ave neighs/atom = 385.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.782270688822, Press = 3.92595576550213 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13694.52 -13694.52 -13835.965 -13835.965 273.63622 273.63622 47619.38 47619.38 -1330.8283 -1330.8283 23000 -13697.103 -13697.103 -13837.315 -13837.315 271.2497 271.2497 47521.195 47521.195 1353.1159 1353.1159 Loop time of 42.6488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.847 hours/ns, 23.447 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.251 | 42.251 | 42.251 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23757 | 0.23757 | 0.23757 | 0.0 | 0.56 Other | | 0.05181 | | | 0.12 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: 1.54063e+06 ave 1.54063e+06 max 1.54063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540626 Ave neighs/atom = 385.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832585108116, Press = 1.83089811311185 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13697.103 -13697.103 -13837.315 -13837.315 271.2497 271.2497 47521.195 47521.195 1353.1159 1353.1159 24000 -13697.944 -13697.944 -13837.439 -13837.439 269.86374 269.86374 47582.409 47582.409 -418.30385 -418.30385 Loop time of 42.5707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.825 hours/ns, 23.490 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.176 | 42.176 | 42.176 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1248 | 0.1248 | 0.1248 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24837 | 0.24837 | 0.24837 | 0.0 | 0.58 Other | | 0.02176 | | | 0.05 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: 1.54323e+06 ave 1.54323e+06 max 1.54323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543234 Ave neighs/atom = 385.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829840423967, Press = 0.356147519563807 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13697.944 -13697.944 -13837.439 -13837.439 269.86374 269.86374 47582.409 47582.409 -418.30385 -418.30385 25000 -13692.43 -13692.43 -13834.084 -13834.084 274.03947 274.03947 47579.833 47579.833 -54.331375 -54.331375 Loop time of 41.7067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.585 hours/ns, 23.977 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.198 | 41.198 | 41.198 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31182 | 0.31182 | 0.31182 | 0.0 | 0.75 Other | | 0.09193 | | | 0.22 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: 1.54174e+06 ave 1.54174e+06 max 1.54174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541742 Ave neighs/atom = 385.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763846087648, Press = 1.71995518318681 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13692.43 -13692.43 -13834.084 -13834.084 274.03947 274.03947 47579.833 47579.833 -54.331375 -54.331375 26000 -13694.531 -13694.531 -13835.237 -13835.237 272.20696 272.20696 47564.504 47564.504 278.2964 278.2964 Loop time of 41.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.393 hours/ns, 24.382 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.641 | 40.641 | 40.641 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064633 | 0.064633 | 0.064633 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26774 | 0.26774 | 0.26774 | 0.0 | 0.65 Other | | 0.04175 | | | 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: 1.54156e+06 ave 1.54156e+06 max 1.54156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541564 Ave neighs/atom = 385.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779573727285, Press = 1.35150029435867 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13694.531 -13694.531 -13835.237 -13835.237 272.20696 272.20696 47564.504 47564.504 278.2964 278.2964 27000 -13693.567 -13693.567 -13833.52 -13833.52 270.7492 270.7492 47577.108 47577.108 7.3200441 7.3200441 Loop time of 48.0865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.357 hours/ns, 20.796 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.717 | 47.717 | 47.717 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22083 | 0.22083 | 0.22083 | 0.0 | 0.46 Other | | 0.02229 | | | 0.05 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: 1.54193e+06 ave 1.54193e+06 max 1.54193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541930 Ave neighs/atom = 385.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783870238866, Press = 1.07032363779931 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13693.567 -13693.567 -13833.52 -13833.52 270.7492 270.7492 47577.108 47577.108 7.3200441 7.3200441 28000 -13695.831 -13695.831 -13835.54 -13835.54 270.27702 270.27702 47573.941 47573.941 -39.059457 -39.059457 Loop time of 47.7707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.270 hours/ns, 20.933 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.338 | 47.338 | 47.338 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30298 | 0.30298 | 0.30298 | 0.0 | 0.63 Other | | 0.02241 | | | 0.05 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: 1.54224e+06 ave 1.54224e+06 max 1.54224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542244 Ave neighs/atom = 385.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814199462783, Press = 1.25842229596745 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13695.831 -13695.831 -13835.54 -13835.54 270.27702 270.27702 47573.941 47573.941 -39.059457 -39.059457 29000 -13689.891 -13689.891 -13834.674 -13834.674 280.09199 280.09199 47566.113 47566.113 338.51659 338.51659 Loop time of 47.9666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.324 hours/ns, 20.848 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.594 | 47.594 | 47.594 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096993 | 0.096993 | 0.096993 | 0.0 | 0.20 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.23325 | 0.23325 | 0.23325 | 0.0 | 0.49 Other | | 0.04249 | | | 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: 1.54208e+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) = 9.435 | 9.435 | 9.435 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 44.9371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.483 hours/ns, 22.253 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.484 | 44.484 | 44.484 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1874 | 0.1874 | 0.1874 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.243 | 0.243 | 0.243 | 0.0 | 0.54 Other | | 0.02273 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 41.1378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.427 hours/ns, 24.309 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.706 | 40.706 | 40.706 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086674 | 0.086674 | 0.086674 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 .00 Modify | 0.30208 | 0.30208 | 0.30208 | 0.0 | 0.75 Other | | 0.04304 | | | 0.11 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) = 9.435 | 9.435 | 9.435 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 41.6846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.579 hours/ns, 23.990 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.271 | 41.271 | 41.271 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28285 | 0.28285 | 0.28285 | 0.0 | 0.68 Other | | 0.02266 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 42.3707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.770 hours/ns, 23.601 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.977 | 41.977 | 41.977 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08792 | 0.08792 | 0.08792 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28327 | 0.28327 | 0.28327 | 0.0 | 0.67 Other | | 0.02271 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 40.7817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.328 hours/ns, 24.521 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.489 | 40.489 | 40.489 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087911 | 0.087911 | 0.087911 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18216 | 0.18216 | 0.18216 | 0.0 | 0.45 Other | | 0.02262 | | | 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: 1.54324e+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) = 9.435 | 9.435 | 9.435 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 41.2902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.219 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.857 | 40.857 | 40.857 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28253 | 0.28253 | 0.28253 | 0.0 | 0.68 Other | | 0.02258 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 39.721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.034 hours/ns, 25.176 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.399 | 39.399 | 39.399 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087809 | 0.087809 | 0.087809 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19217 | 0.19217 | 0.19217 | 0.0 | 0.48 Other | | 0.04246 | | | 0.11 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) = 9.435 | 9.435 | 9.435 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 38.4828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.690 hours/ns, 25.986 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.129 | 38.129 | 38.129 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22316 | 0.22316 | 0.22316 | 0.0 | 0.58 Other | | 0.0229 | | | 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: 1.54057e+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) = 9.435 | 9.435 | 9.435 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 34.1653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.490 hours/ns, 29.269 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.892 | 33.892 | 33.892 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068047 | 0.068047 | 0.068047 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18259 | 0.18259 | 0.18259 | 0.0 | 0.53 Other | | 0.02255 | | | 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) = 9.435 | 9.435 | 9.435 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 36.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.396 ns/day, 10.015 hours/ns, 27.736 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.709 | 35.709 | 35.709 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099597 | 0.099597 | 0.099597 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.223 | 0.223 | 0.223 | 0.0 | 0.62 Other | | 0.02263 | | | 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: 1.54062e+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) = 9.435 | 9.435 | 9.435 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 32.698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.083 hours/ns, 30.583 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.403 | 32.403 | 32.403 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068533 | 0.068533 | 0.068533 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20404 | 0.20404 | 0.20404 | 0.0 | 0.62 Other | | 0.02274 | | | 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) = 9.435 | 9.435 | 9.435 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 46.9274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.035 hours/ns, 21.310 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.493 | 46.493 | 46.493 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090714 | 0.090714 | 0.090714 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28166 | 0.28166 | 0.28166 | 0.0 | 0.60 Other | | 0.06165 | | | 0.13 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) = 9.435 | 9.435 | 9.435 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 44.3702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.325 hours/ns, 22.538 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.069 | 44.069 | 44.069 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091227 | 0.091227 | 0.091227 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1867 | 0.1867 | 0.1867 | 0.0 | 0.42 Other | | 0.0237 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 46.5573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.136 | 46.136 | 46.136 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13134 | 0.13134 | 0.13134 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26637 | 0.26637 | 0.26637 | 0.0 | 0.57 Other | | 0.02372 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 49.1324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.648 hours/ns, 20.353 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.808 | 48.808 | 48.808 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18828 | 0.18828 | 0.18828 | 0.0 | 0.38 Other | | 0.02371 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 46.1136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.73 | 45.73 | 45.73 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22823 | 0.22823 | 0.22823 | 0.0 | 0.49 Other | | 0.02383 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 46.2893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.858 hours/ns, 21.603 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.922 | 45.922 | 45.922 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23266 | 0.23266 | 0.23266 | 0.0 | 0.50 Other | | 0.02378 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 45.632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.676 hours/ns, 21.914 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.029 | 45.029 | 45.029 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09122 | 0.09122 | 0.09122 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48805 | 0.48805 | 0.48805 | 0.0 | 1.07 Other | | 0.02359 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 46.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.337 | 46.337 | 46.337 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28795 | 0.28795 | 0.28795 | 0.0 | 0.62 Other | | 0.02369 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 45.7983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.722 hours/ns, 21.835 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.497 | 45.497 | 45.497 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16686 | 0.16686 | 0.16686 | 0.0 | 0.36 Other | | 0.02367 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 41.5834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.551 hours/ns, 24.048 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.121 | 41.121 | 41.121 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30844 | 0.30844 | 0.30844 | 0.0 | 0.74 Other | | 0.04353 | | | 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: 1.54157e+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) = 9.435 | 9.435 | 9.435 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 46.7375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.983 hours/ns, 21.396 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.276 | 46.276 | 46.276 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071107 | 0.071107 | 0.071107 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34686 | 0.34686 | 0.34686 | 0.0 | 0.74 Other | | 0.04356 | | | 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: 1.54341e+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) = 9.435 | 9.435 | 9.435 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 51.9476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.430 hours/ns, 19.250 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.491 | 51.491 | 51.491 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30245 | 0.30245 | 0.30245 | 0.0 | 0.58 Other | | 0.04337 | | | 0.08 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) = 9.435 | 9.435 | 9.435 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 49.8653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.405 | 49.405 | 49.405 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21102 | 0.21102 | 0.21102 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22469 | 0.22469 | 0.22469 | 0.0 | 0.45 Other | | 0.02418 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 50.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.987 hours/ns, 19.860 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.954 | 49.954 | 49.954 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069576 | 0.069576 | 0.069576 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30412 | 0.30412 | 0.30412 | 0.0 | 0.60 Other | | 0.02326 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 52.5169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.588 hours/ns, 19.041 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.987 | 51.987 | 51.987 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090213 | 0.090213 | 0.090213 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37623 | 0.37623 | 0.37623 | 0.0 | 0.72 Other | | 0.06339 | | | 0.12 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) = 9.435 | 9.435 | 9.435 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 51.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.190 hours/ns, 19.576 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.658 | 50.658 | 50.658 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26204 | 0.26204 | 0.26204 | 0.0 | 0.51 Other | | 0.05321 | | | 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: 1.54252e+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) = 9.435 | 9.435 | 9.435 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 48.4566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.460 hours/ns, 20.637 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.995 | 47.995 | 47.995 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1716 | 0.1716 | 0.1716 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24655 | 0.24655 | 0.24655 | 0.0 | 0.51 Other | | 0.04342 | | | 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: 1.54324e+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) = 9.435 | 9.435 | 9.435 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 53.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.778 hours/ns, 18.797 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.705 | 52.705 | 52.705 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28424 | 0.28424 | 0.28424 | 0.0 | 0.53 Other | | 0.0433 | | | 0.08 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) = 9.435 | 9.435 | 9.435 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 49.6448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.790 hours/ns, 20.143 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.265 | 49.265 | 49.265 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24596 | 0.24596 | 0.24596 | 0.0 | 0.50 Other | | 0.0233 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 53.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.845 hours/ns, 18.712 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.942 | 52.942 | 52.942 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34575 | 0.34575 | 0.34575 | 0.0 | 0.65 Other | | 0.02327 | | | 0.04 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) = 9.435 | 9.435 | 9.435 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 47.7677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.269 hours/ns, 20.935 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.329 | 47.329 | 47.329 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08969 | 0.08969 | 0.08969 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32543 | 0.32543 | 0.32543 | 0.0 | 0.68 Other | | 0.02323 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 44.9305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.481 hours/ns, 22.257 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.522 | 44.522 | 44.522 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23483 | 0.23483 | 0.23483 | 0.0 | 0.52 Other | | 0.02344 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 46.5177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.922 hours/ns, 21.497 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.138 | 46.138 | 46.138 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24689 | 0.24689 | 0.24689 | 0.0 | 0.53 Other | | 0.02349 | | | 0.05 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) = 9.435 | 9.435 | 9.435 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 43.746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.332 | 43.332 | 43.332 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26312 | 0.26312 | 0.26312 | 0.0 | 0.60 Other | | 0.04297 | | | 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: 1.54252e+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) = 9.435 | 9.435 | 9.435 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 37.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.403 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.523 | 37.523 | 37.523 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087847 | 0.087847 | 0.087847 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22148 | 0.22148 | 0.22148 | 0.0 | 0.58 Other | | 0.04283 | | | 0.11 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) = 9.435 | 9.435 | 9.435 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 37.1949 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.332 hours/ns, 26.885 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.804 | 36.804 | 36.804 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22064 | 0.22064 | 0.22064 | 0.0 | 0.59 Other | | 0.04292 | | | 0.12 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) = 9.435 | 9.435 | 9.435 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 37.6407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.456 hours/ns, 26.567 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.288 | 37.288 | 37.288 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.54 Other | | 0.02272 | | | 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: 1.54166e+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) = 9.435 | 9.435 | 9.435 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 36.7504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.208 hours/ns, 27.211 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.397 | 36.397 | 36.397 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089043 | 0.089043 | 0.089043 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24193 | 0.24193 | 0.24193 | 0.0 | 0.66 Other | | 0.02272 | | | 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: 1.54212e+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) = 9.435 | 9.435 | 9.435 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 34.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.720 hours/ns, 28.578 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.717 | 34.717 | 34.717 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068668 | 0.068668 | 0.068668 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18346 | 0.18346 | 0.18346 | 0.0 | 0.52 Other | | 0.02289 | | | 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) = 9.435 | 9.435 | 9.435 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 39.8757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.077 hours/ns, 25.078 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.604 | 39.604 | 39.604 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067384 | 0.067384 | 0.067384 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18144 | 0.18144 | 0.18144 | 0.0 | 0.46 Other | | 0.02266 | | | 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: 1.54293e+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) = 9.435 | 9.435 | 9.435 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 39.9546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.162 ns/day, 11.098 hours/ns, 25.028 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.541 | 39.541 | 39.541 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24252 | 0.24252 | 0.24252 | 0.0 | 0.61 Other | | 0.02301 | | | 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: 1.53997e+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) = 9.435 | 9.435 | 9.435 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 37.9527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.542 hours/ns, 26.349 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.561 | 37.561 | 37.561 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22154 | 0.22154 | 0.22154 | 0.0 | 0.58 Other | | 0.06302 | | | 0.17 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) = 9.435 | 9.435 | 9.435 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 38.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.259 ns/day, 10.624 hours/ns, 26.146 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.891 | 37.891 | 37.891 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088614 | 0.088614 | 0.088614 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24334 | 0.24334 | 0.24334 | 0.0 | 0.64 Other | | 0.023 | | | 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: 1.54101e+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) = 9.435 | 9.435 | 9.435 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 37.532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.426 hours/ns, 26.644 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.258 | 37.258 | 37.258 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067989 | 0.067989 | 0.067989 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18341 | 0.18341 | 0.18341 | 0.0 | 0.49 Other | | 0.02281 | | | 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: 1.54269e+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) = 9.435 | 9.435 | 9.435 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 43.8571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.183 hours/ns, 22.801 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.495 | 43.495 | 43.495 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087855 | 0.087855 | 0.087855 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23114 | 0.23114 | 0.23114 | 0.0 | 0.53 Other | | 0.04269 | | | 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: 1.54248e+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) = 9.435 | 9.435 | 9.435 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 39.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.996 hours/ns, 25.263 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.189 | 39.189 | 39.189 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068332 | 0.068332 | 0.068332 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26398 | 0.26398 | 0.26398 | 0.0 | 0.67 Other | | 0.06288 | | | 0.16 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) = 9.435 | 9.435 | 9.435 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 40.2959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.193 hours/ns, 24.816 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.972 | 39.972 | 39.972 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08757 | 0.08757 | 0.08757 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21341 | 0.21341 | 0.21341 | 0.0 | 0.53 Other | | 0.02298 | | | 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: 1.5422e+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) = 9.435 | 9.435 | 9.435 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 39.5427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.289 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.208 | 39.208 | 39.208 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088333 | 0.088333 | 0.088333 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22354 | 0.22354 | 0.22354 | 0.0 | 0.57 Other | | 0.02289 | | | 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: 1.54281e+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) = 9.435 | 9.435 | 9.435 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 46.4182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.94 | 45.94 | 45.94 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12286 | 0.12286 | 0.12286 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29273 | 0.29273 | 0.29273 | 0.0 | 0.63 Other | | 0.06271 | | | 0.14 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