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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000332832 secs Initial system volume: 48192.1869268995 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12970.594 -12970.594 -13132.465 -13132.465 313.15 313.15 48192.187 48192.187 3587.6661 3587.6661 1000 -12796.256 -12796.256 -12961.901 -12961.901 320.45291 320.45291 48759.421 48759.421 -1596.0915 -1596.0915 Loop time of 62.8727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.465 hours/ns, 15.905 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.317 | 62.317 | 62.317 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36382 | 0.36382 | 0.36382 | 0.0 | 0.58 Other | | 0.02294 | | | 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12796.256 -12796.256 -12961.901 -12961.901 320.45291 320.45291 48759.421 48759.421 -1596.0915 -1596.0915 2000 -12809.751 -12809.751 -12964.673 -12964.673 299.70729 299.70729 48600.064 48600.064 2456.0991 2456.0991 Loop time of 71.3832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.829 hours/ns, 14.009 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.704 | 70.704 | 70.704 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16981 | 0.16981 | 0.16981 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.4255 | 0.4255 | 0.4255 | 0.0 | 0.60 Other | | 0.08357 | | | 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: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277860 Ave neighs/atom = 319.465 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12809.751 -12809.751 -12964.673 -12964.673 299.70729 299.70729 48600.064 48600.064 2456.0991 2456.0991 3000 -12802.417 -12802.417 -12964.28 -12964.28 313.13524 313.13524 48695.348 48695.348 -277.51731 -277.51731 Loop time of 80.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.232 hours/ns, 12.495 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.222 | 79.222 | 79.222 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21978 | 0.21978 | 0.21978 | 0.0 | 0.27 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.50961 | 0.50961 | 0.50961 | 0.0 | 0.64 Other | | 0.0837 | | | 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: 1.27855e+06 ave 1.27855e+06 max 1.27855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278546 Ave neighs/atom = 319.637 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12802.417 -12802.417 -12964.28 -12964.28 313.13524 313.13524 48695.348 48695.348 -277.51731 -277.51731 4000 -12806.584 -12806.584 -12969.083 -12969.083 314.36516 314.36516 48721.384 48721.384 -1372.8366 -1372.8366 Loop time of 85.4588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.739 hours/ns, 11.702 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.773 | 84.773 | 84.773 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47385 | 0.47385 | 0.47385 | 0.0 | 0.55 Other | | 0.08379 | | | 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: 1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278158 Ave neighs/atom = 319.539 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12806.584 -12806.584 -12969.083 -12969.083 314.36516 314.36516 48721.384 48721.384 -1372.8366 -1372.8366 5000 -12806.609 -12806.609 -12968.68 -12968.68 313.53581 313.53581 48661.331 48661.331 779.04595 779.04595 Loop time of 85.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.740 hours/ns, 11.701 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.591 | 84.591 | 84.591 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26265 | 0.26265 | 0.26265 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56753 | 0.56753 | 0.56753 | 0.0 | 0.66 Other | | 0.04365 | | | 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: 1.2785e+06 ave 1.2785e+06 max 1.2785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278498 Ave neighs/atom = 319.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.333611575605, Press = -266.369086194032 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12806.609 -12806.609 -12968.68 -12968.68 313.53581 313.53581 48661.331 48661.331 779.04595 779.04595 6000 -12802.752 -12802.752 -12968.615 -12968.615 320.87303 320.87303 48739.791 48739.791 -1647.9801 -1647.9801 Loop time of 83.7917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.275 hours/ns, 11.934 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.187 | 83.187 | 83.187 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37226 | 0.37226 | 0.37226 | 0.0 | 0.44 Other | | 0.0836 | | | 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: 1.2783e+06 ave 1.2783e+06 max 1.2783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278296 Ave neighs/atom = 319.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.595709802502, Press = -7.02572200242765 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12802.752 -12802.752 -12968.615 -12968.615 320.87303 320.87303 48739.791 48739.791 -1647.9801 -1647.9801 7000 -12807.91 -12807.91 -12967.749 -12967.749 309.21936 309.21936 48619.923 48619.923 1641.7043 1641.7043 Loop time of 81.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.576 hours/ns, 12.304 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.609 | 80.609 | 80.609 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45048 | 0.45048 | 0.45048 | 0.0 | 0.55 Other | | 0.06359 | | | 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: 1.27792e+06 ave 1.27792e+06 max 1.27792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277918 Ave neighs/atom = 319.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035069546775, Press = -32.3880311845337 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12807.91 -12807.91 -12967.749 -12967.749 309.21936 309.21936 48619.923 48619.923 1641.7043 1641.7043 8000 -12803.908 -12803.908 -12966.528 -12966.528 314.6 314.6 48714.145 48714.145 -920.5791 -920.5791 Loop time of 77.1865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.441 hours/ns, 12.956 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.415 | 76.415 | 76.415 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17955 | 0.17955 | 0.17955 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5483 | 0.5483 | 0.5483 | 0.0 | 0.71 Other | | 0.04382 | | | 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: 1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278572 Ave neighs/atom = 319.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930611718536, Press = -0.594600978872171 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12803.908 -12803.908 -12966.528 -12966.528 314.6 314.6 48714.145 48714.145 -920.5791 -920.5791 9000 -12806.791 -12806.791 -12970.464 -12970.464 316.63648 316.63648 48674.695 48674.695 -15.022385 -15.022385 Loop time of 77.0488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.402 hours/ns, 12.979 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.391 | 76.391 | 76.391 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29262 | 0.29262 | 0.29262 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3415 | 0.3415 | 0.3415 | 0.0 | 0.44 Other | | 0.02363 | | | 0.03 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: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278248 Ave neighs/atom = 319.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.794843922192, Press = -8.66647677892751 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12806.791 -12806.791 -12970.464 -12970.464 316.63648 316.63648 48674.695 48674.695 -15.022385 -15.022385 10000 -12805.567 -12805.567 -12968.548 -12968.548 315.29772 315.29772 48668.707 48668.707 333.65522 333.65522 Loop time of 79.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.206 hours/ns, 12.509 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.176 | 79.176 | 79.176 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48979 | 0.48979 | 0.48979 | 0.0 | 0.61 Other | | 0.08365 | | | 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: 1.27863e+06 ave 1.27863e+06 max 1.27863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278628 Ave neighs/atom = 319.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955714343374, Press = -1.9779592513271 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12805.567 -12805.567 -12968.548 -12968.548 315.29772 315.29772 48668.707 48668.707 333.65522 333.65522 11000 -12808.429 -12808.429 -12966.863 -12966.863 306.50199 306.50199 48738.86 48738.86 -1760.1784 -1760.1784 Loop time of 78.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.821 hours/ns, 12.730 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.755 | 77.755 | 77.755 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5583 | 0.5583 | 0.5583 | 0.0 | 0.71 Other | | 0.09381 | | | 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: 1.27823e+06 ave 1.27823e+06 max 1.27823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278226 Ave neighs/atom = 319.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.170719187244, Press = -17.2748611302685 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12808.429 -12808.429 -12966.863 -12966.863 306.50199 306.50199 48738.86 48738.86 -1760.1784 -1760.1784 12000 -12799.793 -12799.793 -12964.753 -12964.753 319.12568 319.12568 48658.363 48658.363 837.13991 837.13991 Loop time of 80.0032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.223 hours/ns, 12.500 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.188 | 79.188 | 79.188 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.59212 | 0.59212 | 0.59212 | 0.0 | 0.74 Other | | 0.05365 | | | 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: 1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278324 Ave neighs/atom = 319.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.204446028307, Press = 1.16113325189764 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12799.793 -12799.793 -12964.753 -12964.753 319.12568 319.12568 48658.363 48658.363 837.13991 837.13991 13000 -12806.66 -12806.66 -12971.164 -12971.164 318.24313 318.24313 48710.628 48710.628 -1073.7199 -1073.7199 Loop time of 80.641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.400 hours/ns, 12.401 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.847 | 79.847 | 79.847 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57267 | 0.57267 | 0.57267 | 0.0 | 0.71 Other | | 0.04771 | | | 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: 1.2784e+06 ave 1.2784e+06 max 1.2784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278402 Ave neighs/atom = 319.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.323968747562, Press = -4.40488122761717 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12806.66 -12806.66 -12971.164 -12971.164 318.24313 318.24313 48710.628 48710.628 -1073.7199 -1073.7199 14000 -12805.433 -12805.433 -12964.978 -12964.978 308.65074 308.65074 48718.502 48718.502 -807.22406 -807.22406 Loop time of 75.6328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.009 hours/ns, 13.222 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.088 | 75.088 | 75.088 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35131 | 0.35131 | 0.35131 | 0.0 | 0.46 Other | | 0.06399 | | | 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: 1.2785e+06 ave 1.2785e+06 max 1.2785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278502 Ave neighs/atom = 319.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420976310514, Press = -3.43064141219848 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12805.433 -12805.433 -12964.978 -12964.978 308.65074 308.65074 48718.502 48718.502 -807.22406 -807.22406 15000 -12804.633 -12804.633 -12965.946 -12965.946 312.06944 312.06944 48671.621 48671.621 355.47979 355.47979 Loop time of 71.5438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.873 hours/ns, 13.977 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.789 | 70.789 | 70.789 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22924 | 0.22924 | 0.22924 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48225 | 0.48225 | 0.48225 | 0.0 | 0.67 Other | | 0.04361 | | | 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: 1.27802e+06 ave 1.27802e+06 max 1.27802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278022 Ave neighs/atom = 319.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.225511688984, Press = 3.22784694529486 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12804.633 -12804.633 -12965.946 -12965.946 312.06944 312.06944 48671.621 48671.621 355.47979 355.47979 16000 -12807.091 -12807.091 -12969.523 -12969.523 314.236 314.236 48719.047 48719.047 -1211.2652 -1211.2652 Loop time of 69.4504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.292 hours/ns, 14.399 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.026 | 69.026 | 69.026 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22184 | 0.22184 | 0.22184 | 0.0 | 0.32 Other | | 0.04347 | | | 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: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278250 Ave neighs/atom = 319.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31831686838, Press = -8.67029323269927 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12807.091 -12807.091 -12969.523 -12969.523 314.236 314.236 48719.047 48719.047 -1211.2652 -1211.2652 17000 -12804.722 -12804.722 -12968.735 -12968.735 317.29283 317.29283 48628.586 48628.586 1447.5636 1447.5636 Loop time of 69.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.361 hours/ns, 14.347 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.933 | 68.933 | 68.933 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.44 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.41261 | 0.41261 | 0.41261 | 0.0 | 0.59 Other | | 0.04354 | | | 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: 1.27836e+06 ave 1.27836e+06 max 1.27836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278358 Ave neighs/atom = 319.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301396714125, Press = 0.990847004182287 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12804.722 -12804.722 -12968.735 -12968.735 317.29283 317.29283 48628.586 48628.586 1447.5636 1447.5636 18000 -12802.987 -12802.987 -12969.191 -12969.191 321.53358 321.53358 48730.042 48730.042 -1450.7997 -1450.7997 Loop time of 69.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.382 hours/ns, 14.332 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.16 | 69.16 | 69.16 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11875 | 0.11875 | 0.11875 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39173 | 0.39173 | 0.39173 | 0.0 | 0.56 Other | | 0.1037 | | | 0.15 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: 1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278566 Ave neighs/atom = 319.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271930890764, Press = -4.15482549296604 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12802.987 -12802.987 -12969.191 -12969.191 321.53358 321.53358 48730.042 48730.042 -1450.7997 -1450.7997 19000 -12804.531 -12804.531 -12968.39 -12968.39 316.99505 316.99505 48655.171 48655.171 573.18673 573.18673 Loop time of 62.6734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.409 hours/ns, 15.956 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.161 | 62.161 | 62.161 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14844 | 0.14844 | 0.14844 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34063 | 0.34063 | 0.34063 | 0.0 | 0.54 Other | | 0.02333 | | | 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: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278252 Ave neighs/atom = 319.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389625056695, Press = -1.83501934682821 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12804.531 -12804.531 -12968.39 -12968.39 316.99505 316.99505 48655.171 48655.171 573.18673 573.18673 20000 -12802.414 -12802.414 -12968.187 -12968.187 320.6991 320.6991 48678.763 48678.763 -43.70595 -43.70595 Loop time of 66.1983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.388 hours/ns, 15.106 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.627 | 65.627 | 65.627 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13707 | 0.13707 | 0.13707 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35074 | 0.35074 | 0.35074 | 0.0 | 0.53 Other | | 0.08344 | | | 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: 1.2785e+06 ave 1.2785e+06 max 1.2785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278502 Ave neighs/atom = 319.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424306784818, Press = -0.394928080962973 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12802.414 -12802.414 -12968.187 -12968.187 320.6991 320.6991 48678.763 48678.763 -43.70595 -43.70595 21000 -12804.342 -12804.342 -12965.966 -12965.966 312.67364 312.67364 48667.769 48667.769 450.19015 450.19015 Loop time of 68.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.948 hours/ns, 14.660 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.659 | 67.659 | 67.659 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36148 | 0.36148 | 0.36148 | 0.0 | 0.53 Other | | 0.0435 | | | 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: 1.27858e+06 ave 1.27858e+06 max 1.27858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278584 Ave neighs/atom = 319.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.549112642899, Press = -3.2262883490034 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12804.342 -12804.342 -12965.966 -12965.966 312.67364 312.67364 48667.769 48667.769 450.19015 450.19015 22000 -12807.816 -12807.816 -12967.51 -12967.51 308.94013 308.94013 48718.191 48718.191 -1123.6398 -1123.6398 Loop time of 65.7108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.253 hours/ns, 15.218 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.097 | 65.097 | 65.097 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44094 | 0.44094 | 0.44094 | 0.0 | 0.67 Other | | 0.04372 | | | 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: 1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278220 Ave neighs/atom = 319.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499189741974, Press = -0.185600845883772 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12807.816 -12807.816 -12967.51 -12967.51 308.94013 308.94013 48718.191 48718.191 -1123.6398 -1123.6398 23000 -12800.508 -12800.508 -12964.888 -12964.888 318.00444 318.00444 48680.521 48680.521 229.40698 229.40698 Loop time of 63.4272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.619 hours/ns, 15.766 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.733 | 62.733 | 62.733 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48187 | 0.48187 | 0.48187 | 0.0 | 0.76 Other | | 0.08364 | | | 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: 1.27819e+06 ave 1.27819e+06 max 1.27819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278194 Ave neighs/atom = 319.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.502488161442, Press = -2.8829154044454 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12800.508 -12800.508 -12964.888 -12964.888 318.00444 318.00444 48680.521 48680.521 229.40698 229.40698 24000 -12805.836 -12805.836 -12967.529 -12967.529 312.80596 312.80596 48678.433 48678.433 28.151239 28.151239 Loop time of 66.599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.500 hours/ns, 15.015 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.007 | 66.007 | 66.007 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1893 | 0.1893 | 0.1893 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37877 | 0.37877 | 0.37877 | 0.0 | 0.57 Other | | 0.02367 | | | 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: 1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278220 Ave neighs/atom = 319.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516257924521, Press = -1.14853906070705 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12805.836 -12805.836 -12967.529 -12967.529 312.80596 312.80596 48678.433 48678.433 28.151239 28.151239 25000 -12811.866 -12811.866 -12969.876 -12969.876 305.68208 305.68208 48667.132 48667.132 170.18024 170.18024 Loop time of 68.029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.897 hours/ns, 14.700 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.445 | 67.445 | 67.445 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18857 | 0.18857 | 0.18857 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35122 | 0.35122 | 0.35122 | 0.0 | 0.52 Other | | 0.0437 | | | 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: 1.27842e+06 ave 1.27842e+06 max 1.27842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278418 Ave neighs/atom = 319.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472051336208, Press = -1.98330360515725 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12811.866 -12811.866 -12969.876 -12969.876 305.68208 305.68208 48667.132 48667.132 170.18024 170.18024 26000 -12803.592 -12803.592 -12966.111 -12966.111 314.40393 314.40393 48699.921 48699.921 -457.87012 -457.87012 Loop time of 66.6228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.506 hours/ns, 15.010 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.149 | 66.149 | 66.149 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33145 | 0.33145 | 0.33145 | 0.0 | 0.50 Other | | 0.02364 | | | 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: 1.27841e+06 ave 1.27841e+06 max 1.27841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278414 Ave neighs/atom = 319.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381279614583, Press = -0.3778341558134 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12803.592 -12803.592 -12966.111 -12966.111 314.40393 314.40393 48699.921 48699.921 -457.87012 -457.87012 27000 -12807.443 -12807.443 -12966.564 -12966.564 307.83141 307.83141 48628.899 48628.899 1457.1979 1457.1979 Loop time of 63.4781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.925 | 62.925 | 62.925 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098289 | 0.098289 | 0.098289 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41102 | 0.41102 | 0.41102 | 0.0 | 0.65 Other | | 0.04341 | | | 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: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278096 Ave neighs/atom = 319.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378927290397, Press = -3.18241516475137 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12807.443 -12807.443 -12966.564 -12966.564 307.83141 307.83141 48628.899 48628.899 1457.1979 1457.1979 28000 -12803.962 -12803.962 -12967.574 -12967.574 316.51932 316.51932 48722.521 48722.521 -1158.171 -1158.171 Loop time of 60.397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.777 hours/ns, 16.557 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.912 | 59.912 | 59.912 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068499 | 0.068499 | 0.068499 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37343 | 0.37343 | 0.37343 | 0.0 | 0.62 Other | | 0.04352 | | | 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: 1.27864e+06 ave 1.27864e+06 max 1.27864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278638 Ave neighs/atom = 319.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369209286524, Press = 0.71599982092894 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12803.962 -12803.962 -12967.574 -12967.574 316.51932 316.51932 48722.521 48722.521 -1158.171 -1158.171 29000 -12804.451 -12804.451 -12966.374 -12966.374 313.25154 313.25154 48673.17 48673.17 395.56353 395.56353 Loop time of 60.8888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.914 hours/ns, 16.423 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.515 | 60.515 | 60.515 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24084 | 0.24084 | 0.24084 | 0.0 | 0.40 Other | | 0.02349 | | | 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: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278096 Ave neighs/atom = 319.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457921331153, Press = -2.90361088834982 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12804.451 -12804.451 -12966.374 -12966.374 313.25154 313.25154 48673.17 48673.17 395.56353 395.56353 30000 -12804.221 -12804.221 -12965.508 -12965.508 312.01961 312.01961 48689.296 48689.296 45.863994 45.863994 Loop time of 62.3747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.326 hours/ns, 16.032 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.641 | 61.641 | 61.641 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21922 | 0.21922 | 0.21922 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45094 | 0.45094 | 0.45094 | 0.0 | 0.72 Other | | 0.0636 | | | 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: 1.27815e+06 ave 1.27815e+06 max 1.27815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278154 Ave neighs/atom = 319.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454501204661, Press = 0.0752082048071611 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12804.221 -12804.221 -12965.508 -12965.508 312.01961 312.01961 48689.296 48689.296 45.863994 45.863994 31000 -12806.399 -12806.399 -12970.544 -12970.544 317.54998 317.54998 48661.566 48661.566 325.67298 325.67298 Loop time of 61.0443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.957 hours/ns, 16.382 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 | 60.49 | 60.49 | 60.49 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42118 | 0.42118 | 0.42118 | 0.0 | 0.69 Other | | 0.0235 | | | 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: 1.27817e+06 ave 1.27817e+06 max 1.27817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278174 Ave neighs/atom = 319.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455328145837, Press = -1.25287542227577 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12806.399 -12806.399 -12970.544 -12970.544 317.54998 317.54998 48661.566 48661.566 325.67298 325.67298 32000 -12805.027 -12805.027 -12967.126 -12967.126 313.59307 313.59307 48714.194 48714.194 -793.95284 -793.95284 Loop time of 61.8775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.188 hours/ns, 16.161 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.382 | 61.382 | 61.382 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34408 | 0.34408 | 0.34408 | 0.0 | 0.56 Other | | 0.04343 | | | 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: 1.27853e+06 ave 1.27853e+06 max 1.27853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278530 Ave neighs/atom = 319.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422276405882, Press = 0.289738934628178 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12805.027 -12805.027 -12967.126 -12967.126 313.59307 313.59307 48714.194 48714.194 -793.95284 -793.95284 33000 -12804.283 -12804.283 -12968.739 -12968.739 318.15174 318.15174 48707.446 48707.446 -713.17701 -713.17701 Loop time of 58.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.388 hours/ns, 16.950 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.363 | 58.363 | 58.363 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24904 | 0.24904 | 0.24904 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36099 | 0.36099 | 0.36099 | 0.0 | 0.61 Other | | 0.02347 | | | 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: 1.27819e+06 ave 1.27819e+06 max 1.27819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278194 Ave neighs/atom = 319.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445004674033, Press = -3.34367208610825 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12804.283 -12804.283 -12968.739 -12968.739 318.15174 318.15174 48707.446 48707.446 -713.17701 -713.17701 34000 -12804.375 -12804.375 -12966.34 -12966.34 313.33271 313.33271 48666.038 48666.038 669.91302 669.91302 Loop time of 64.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.029 hours/ns, 15.407 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.318 | 64.318 | 64.318 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12883 | 0.12883 | 0.12883 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38423 | 0.38423 | 0.38423 | 0.0 | 0.59 Other | | 0.07341 | | | 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: 1.27829e+06 ave 1.27829e+06 max 1.27829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278288 Ave neighs/atom = 319.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4170730269, Press = 1.86481416688555 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12804.375 -12804.375 -12966.34 -12966.34 313.33271 313.33271 48666.038 48666.038 669.91302 669.91302 35000 -12800.625 -12800.625 -12967.659 -12967.659 323.13849 323.13849 48701.918 48701.918 -494.78802 -494.78802 Loop time of 61.2821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.023 hours/ns, 16.318 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 | 60.667 | 60.667 | 60.667 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3932 | 0.3932 | 0.3932 | 0.0 | 0.64 Other | | 0.07395 | | | 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: 1.27829e+06 ave 1.27829e+06 max 1.27829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278294 Ave neighs/atom = 319.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.48364592217, Press = -2.80140363968896 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12800.625 -12800.625 -12967.659 -12967.659 323.13849 323.13849 48701.918 48701.918 -494.78802 -494.78802 36000 -12804.83 -12804.83 -12967.271 -12967.271 314.25197 314.25197 48666.231 48666.231 333.53514 333.53514 Loop time of 57.2979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.916 hours/ns, 17.453 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 | 56.775 | 56.775 | 56.775 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34979 | 0.34979 | 0.34979 | 0.0 | 0.61 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: 1.27841e+06 ave 1.27841e+06 max 1.27841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278412 Ave neighs/atom = 319.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487051609784, Press = 0.0761479813073877 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12804.83 -12804.83 -12967.271 -12967.271 314.25197 314.25197 48666.231 48666.231 333.53514 333.53514 37000 -12805.957 -12805.957 -12967.061 -12967.061 311.66595 311.66595 48675.836 48675.836 98.46867 98.46867 Loop time of 57.325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.924 hours/ns, 17.444 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 | 56.823 | 56.823 | 56.823 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31002 | 0.31002 | 0.31002 | 0.0 | 0.54 Other | | 0.08337 | | | 0.15 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: 1.27849e+06 ave 1.27849e+06 max 1.27849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278490 Ave neighs/atom = 319.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.5074226174, Press = -1.16481097814327 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12805.957 -12805.957 -12967.061 -12967.061 311.66595 311.66595 48675.836 48675.836 98.46867 98.46867 38000 -12801.302 -12801.302 -12963.573 -12963.573 313.92527 313.92527 48707.007 48707.007 -365.2706 -365.2706 Loop time of 56.7532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.765 hours/ns, 17.620 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.223 | 56.223 | 56.223 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078071 | 0.078071 | 0.078071 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42895 | 0.42895 | 0.42895 | 0.0 | 0.76 Other | | 0.0232 | | | 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: 1.27834e+06 ave 1.27834e+06 max 1.27834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278344 Ave neighs/atom = 319.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539755377055, Press = -0.622697820831857 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12801.302 -12801.302 -12963.573 -12963.573 313.92527 313.92527 48707.007 48707.007 -365.2706 -365.2706 39000 -12805.185 -12805.185 -12965.765 -12965.765 310.65324 310.65324 48707.44 48707.44 -607.58898 -607.58898 Loop time of 51.7509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.375 hours/ns, 19.323 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 | 51.369 | 51.369 | 51.369 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088917 | 0.088917 | 0.088917 | 0.0 | 0.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22956 | 0.22956 | 0.22956 | 0.0 | 0.44 Other | | 0.0635 | | | 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: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278134 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.580027783215, Press = -1.73294981842237 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12805.185 -12805.185 -12965.765 -12965.765 310.65324 310.65324 48707.44 48707.44 -607.58898 -607.58898 40000 -12803.578 -12803.578 -12967.886 -12967.886 317.86516 317.86516 48653.834 48653.834 886.89628 886.89628 Loop time of 59.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.664 hours/ns, 16.669 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.397 | 59.397 | 59.397 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088018 | 0.088018 | 0.088018 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44289 | 0.44289 | 0.44289 | 0.0 | 0.74 Other | | 0.06346 | | | 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: 1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278218 Ave neighs/atom = 319.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58517327541, Press = -0.346800888263586 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12803.578 -12803.578 -12967.886 -12967.886 317.86516 317.86516 48653.834 48653.834 886.89628 886.89628 41000 -12801.799 -12801.799 -12963.864 -12963.864 313.52398 313.52398 48714.909 48714.909 -606.89199 -606.89199 Loop time of 55.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.481 hours/ns, 17.943 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.334 | 55.334 | 55.334 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09175 | 0.09175 | 0.09175 | 0.0 | 0.16 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28185 | 0.28185 | 0.28185 | 0.0 | 0.51 Other | | 0.02306 | | | 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: 1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278432 Ave neighs/atom = 319.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.580941587965, Press = -2.19079980209338 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12801.799 -12801.799 -12963.864 -12963.864 313.52398 313.52398 48714.909 48714.909 -606.89199 -606.89199 42000 -12807.978 -12807.978 -12972.132 -12972.132 317.56757 317.56757 48639.512 48639.512 898.36112 898.36112 Loop time of 56.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.584 hours/ns, 17.825 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.581 | 55.581 | 55.581 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34936 | 0.34936 | 0.34936 | 0.0 | 0.62 Other | | 0.02352 | | | 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: 1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278074 Ave neighs/atom = 319.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.53576900777, Press = 0.592230585895352 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12807.978 -12807.978 -12972.132 -12972.132 317.56757 317.56757 48639.512 48639.512 898.36112 898.36112 43000 -12806.851 -12806.851 -12969.262 -12969.262 314.19404 314.19404 48712.136 48712.136 -1025.5488 -1025.5488 Loop time of 51.1109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.197 hours/ns, 19.565 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.622 | 50.622 | 50.622 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19763 | 0.19763 | 0.19763 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26842 | 0.26842 | 0.26842 | 0.0 | 0.53 Other | | 0.02294 | | | 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: 1.27864e+06 ave 1.27864e+06 max 1.27864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278638 Ave neighs/atom = 319.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509313187747, Press = -2.3011395448182 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12806.851 -12806.851 -12969.262 -12969.262 314.19404 314.19404 48712.136 48712.136 -1025.5488 -1025.5488 44000 -12801.118 -12801.118 -12965.364 -12965.364 317.74464 317.74464 48651.165 48651.165 1149.649 1149.649 Loop time of 50.1498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.931 hours/ns, 19.940 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.601 | 49.601 | 49.601 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39851 | 0.39851 | 0.39851 | 0.0 | 0.79 Other | | 0.02307 | | | 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: 1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278482 Ave neighs/atom = 319.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482511536417, Press = 1.85632198679716 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12801.118 -12801.118 -12965.364 -12965.364 317.74464 317.74464 48651.165 48651.165 1149.649 1149.649 45000 -12808.187 -12808.187 -12968.625 -12968.625 310.3767 310.3767 48691.446 48691.446 -408.03178 -408.03178 Loop time of 45.8572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.738 hours/ns, 21.807 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.426 | 45.426 | 45.426 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28995 | 0.28995 | 0.28995 | 0.0 | 0.63 Other | | 0.02356 | | | 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: 1.27849e+06 ave 1.27849e+06 max 1.27849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278486 Ave neighs/atom = 319.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436972849272, Press = -1.81781314615105 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12808.187 -12808.187 -12968.625 -12968.625 310.3767 310.3767 48691.446 48691.446 -408.03178 -408.03178 46000 -12802.634 -12802.634 -12966.857 -12966.857 317.69959 317.69959 48675.084 48675.084 194.00609 194.00609 Loop time of 46.3309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.870 hours/ns, 21.584 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 | 45.952 | 45.952 | 45.952 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22839 | 0.22839 | 0.22839 | 0.0 | 0.49 Other | | 0.04294 | | | 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: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278248 Ave neighs/atom = 319.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40214136625, Press = 0.757313550615008 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12802.634 -12802.634 -12966.857 -12966.857 317.69959 317.69959 48675.084 48675.084 194.00609 194.00609 47000 -12807.624 -12807.624 -12966.616 -12966.616 307.58024 307.58024 48668.995 48668.995 351.71471 351.71471 Loop time of 56.4463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.680 hours/ns, 17.716 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 | 55.975 | 55.975 | 55.975 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30118 | 0.30118 | 0.30118 | 0.0 | 0.53 Other | | 0.04304 | | | 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: 1.27841e+06 ave 1.27841e+06 max 1.27841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278414 Ave neighs/atom = 319.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405898318311, Press = -1.34043971796783 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12807.624 -12807.624 -12966.616 -12966.616 307.58024 307.58024 48668.995 48668.995 351.71471 351.71471 48000 -12802.914 -12802.914 -12967.732 -12967.732 318.85139 318.85139 48653.913 48653.913 754.34028 754.34028 Loop time of 55.7221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.478 hours/ns, 17.946 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.159 | 55.159 | 55.159 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39284 | 0.39284 | 0.39284 | 0.0 | 0.71 Other | | 0.04283 | | | 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: 1.27835e+06 ave 1.27835e+06 max 1.27835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278354 Ave neighs/atom = 319.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453014227423, Press = -0.25783216334555 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12802.914 -12802.914 -12967.732 -12967.732 318.85139 318.85139 48653.913 48653.913 754.34028 754.34028 49000 -12802.585 -12802.585 -12965.923 -12965.923 315.98786 315.98786 48702.734 48702.734 -414.37125 -414.37125 Loop time of 55.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.339 hours/ns, 18.109 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.663 | 54.663 | 54.663 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34671 | 0.34671 | 0.34671 | 0.0 | 0.63 Other | | 0.06287 | | | 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: 1.27855e+06 ave 1.27855e+06 max 1.27855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278550 Ave neighs/atom = 319.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.46131615078, Press = -1.00226591957826 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12802.585 -12802.585 -12965.923 -12965.923 315.98786 315.98786 48702.734 48702.734 -414.37125 -414.37125 50000 -12808.923 -12808.923 -12970.375 -12970.375 312.33872 312.33872 48656.164 48656.164 511.33994 511.33994 Loop time of 48.1271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.369 hours/ns, 20.778 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 | 47.678 | 47.678 | 47.678 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28814 | 0.28814 | 0.28814 | 0.0 | 0.60 Other | | 0.02316 | | | 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: 1.27831e+06 ave 1.27831e+06 max 1.27831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278308 Ave neighs/atom = 319.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448993045498, Press = -0.268888339236314 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12808.923 -12808.923 -12970.375 -12970.375 312.33872 312.33872 48656.164 48656.164 511.33994 511.33994 51000 -12803.14 -12803.14 -12968.537 -12968.537 319.97301 319.97301 48748.919 48748.919 -1867.7253 -1867.7253 Loop time of 42.9513 on 1 procs for 1000 steps with 4000 atoms Performance: 2.012 ns/day, 11.931 hours/ns, 23.282 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.543 | 42.543 | 42.543 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.44 Other | | 0.06268 | | | 0.15 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: 1.27856e+06 ave 1.27856e+06 max 1.27856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278558 Ave neighs/atom = 319.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427853356662, Press = -1.03513234455227 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12803.14 -12803.14 -12968.537 -12968.537 319.97301 319.97301 48748.919 48748.919 -1867.7253 -1867.7253 52000 -12806.275 -12806.275 -12968.796 -12968.796 314.40735 314.40735 48618.741 48618.741 1785.8741 1785.8741 Loop time of 43.5522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.098 hours/ns, 22.961 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.173 | 43.173 | 43.173 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19919 | 0.19919 | 0.19919 | 0.0 | 0.46 Other | | 0.0629 | | | 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: 1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278156 Ave neighs/atom = 319.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457959023374, Press = 0.349297784128713 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12806.275 -12806.275 -12968.796 -12968.796 314.40735 314.40735 48618.741 48618.741 1785.8741 1785.8741 53000 -12798.596 -12798.596 -12961.917 -12961.917 315.95509 315.95509 48755.847 48755.847 -1537.3853 -1537.3853 Loop time of 40.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.326 hours/ns, 24.527 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.356 | 40.356 | 40.356 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.24573 | 0.24573 | 0.24573 | 0.0 | 0.60 Other | | 0.04296 | | | 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: 1.27854e+06 ave 1.27854e+06 max 1.27854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278544 Ave neighs/atom = 319.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.46316260849, Press = -0.769166624259983 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12798.596 -12798.596 -12961.917 -12961.917 315.95509 315.95509 48755.847 48755.847 -1537.3853 -1537.3853 54000 -12806.967 -12806.967 -12970.871 -12970.871 317.08425 317.08425 48630.944 48630.944 1269.7671 1269.7671 Loop time of 36.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.367 ns/day, 10.140 hours/ns, 27.396 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.185 | 36.185 | 36.185 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087392 | 0.087392 | 0.087392 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20653 | 0.20653 | 0.20653 | 0.0 | 0.57 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: 1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277784 Ave neighs/atom = 319.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.497077365938, Press = 0.101799829086084 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12806.967 -12806.967 -12970.871 -12970.871 317.08425 317.08425 48630.944 48630.944 1269.7671 1269.7671 55000 -12802.06 -12802.06 -12963.242 -12963.242 311.81757 311.81757 48731.483 48731.483 -1230.9779 -1230.9779 Loop time of 36.746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.207 hours/ns, 27.214 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.45 | 36.45 | 36.45 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087115 | 0.087115 | 0.087115 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1863 | 0.1863 | 0.1863 | 0.0 | 0.51 Other | | 0.02282 | | | 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: 1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278654 Ave neighs/atom = 319.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485884619226, Press = -0.451868556982539 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12802.06 -12802.06 -12963.242 -12963.242 311.81757 311.81757 48731.483 48731.483 -1230.9779 -1230.9779 56000 -12804.428 -12804.428 -12966.585 -12966.585 313.70414 313.70414 48679.798 48679.798 207.75115 207.75115 Loop time of 32.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.984 hours/ns, 30.918 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.046 | 32.046 | 32.046 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08759 | 0.08759 | 0.08759 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.58 Other | | 0.02278 | | | 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: 1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278058 Ave neighs/atom = 319.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4822120026, Press = -0.9958286967342 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12804.428 -12804.428 -12966.585 -12966.585 313.70414 313.70414 48679.798 48679.798 207.75115 207.75115 57000 -12805.913 -12805.913 -12967.831 -12967.831 313.24112 313.24112 48696.113 48696.113 -427.53899 -427.53899 Loop time of 37.6958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.471 hours/ns, 26.528 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.31 | 37.31 | 37.31 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096636 | 0.096636 | 0.096636 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26613 | 0.26613 | 0.26613 | 0.0 | 0.71 Other | | 0.0228 | | | 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: 1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278334 Ave neighs/atom = 319.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435634659657, Press = 0.272269652208628 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12805.913 -12805.913 -12967.831 -12967.831 313.24112 313.24112 48696.113 48696.113 -427.53899 -427.53899 58000 -12801.627 -12801.627 -12966.877 -12966.877 319.687 319.687 48715.868 48715.868 -820.09063 -820.09063 Loop time of 38.1152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.588 hours/ns, 26.236 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.752 | 37.752 | 37.752 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.56 Other | | 0.02306 | | | 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: 1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278164 Ave neighs/atom = 319.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391929162117, Press = -1.18344840187513 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12801.627 -12801.627 -12966.877 -12966.877 319.687 319.687 48715.868 48715.868 -820.09063 -820.09063 59000 -12809.942 -12809.942 -12968.298 -12968.298 306.35047 306.35047 48652.686 48652.686 737.75917 737.75917 Loop time of 42.7018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.862 hours/ns, 23.418 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 | 42.341 | 42.341 | 42.341 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23036 | 0.23036 | 0.23036 | 0.0 | 0.54 Other | | 0.02285 | | | 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: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278210 Ave neighs/atom = 319.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38209904426, Press = 0.152637970382484 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12809.942 -12809.942 -12968.298 -12968.298 306.35047 306.35047 48652.686 48652.686 737.75917 737.75917 60000 -12800.868 -12800.868 -12964.41 -12964.41 316.38301 316.38301 48712.227 48712.227 -536.83435 -536.83435 Loop time of 60.3866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.774 hours/ns, 16.560 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.949 | 59.949 | 59.949 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10709 | 0.10709 | 0.10709 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26746 | 0.26746 | 0.26746 | 0.0 | 0.44 Other | | 0.06291 | | | 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: 1.27836e+06 ave 1.27836e+06 max 1.27836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278364 Ave neighs/atom = 319.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357256217986, Press = -1.19428367220757 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12800.868 -12800.868 -12964.41 -12964.41 316.38301 316.38301 48712.227 48712.227 -536.83435 -536.83435 61000 -12805.738 -12805.738 -12967.135 -12967.135 312.23255 312.23255 48639.316 48639.316 1184.5495 1184.5495 Loop time of 59.5994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.555 hours/ns, 16.779 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.02 | 59.02 | 59.02 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18729 | 0.18729 | 0.18729 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36854 | 0.36854 | 0.36854 | 0.0 | 0.62 Other | | 0.0231 | | | 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: 1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278142 Ave neighs/atom = 319.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.339070056743, Press = 0.311825348360214 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12805.738 -12805.738 -12967.135 -12967.135 312.23255 312.23255 48639.316 48639.316 1184.5495 1184.5495 62000 -12802.125 -12802.125 -12967.325 -12967.325 319.59123 319.59123 48756.419 48756.419 -2081.1352 -2081.1352 Loop time of 55.9307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.536 hours/ns, 17.879 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 | 55.505 | 55.505 | 55.505 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086672 | 0.086672 | 0.086672 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31647 | 0.31647 | 0.31647 | 0.0 | 0.57 Other | | 0.02296 | | | 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: 1.27855e+06 ave 1.27855e+06 max 1.27855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278548 Ave neighs/atom = 319.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.293340685809, Press = -1.17891725006104 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12802.125 -12802.125 -12967.325 -12967.325 319.59123 319.59123 48756.419 48756.419 -2081.1352 -2081.1352 63000 -12810.138 -12810.138 -12971.608 -12971.608 312.37536 312.37536 48580.02 48580.02 2690.4295 2690.4295 Loop time of 56.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.579 hours/ns, 17.830 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 | 55.669 | 55.669 | 55.669 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067012 | 0.067012 | 0.067012 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30482 | 0.30482 | 0.30482 | 0.0 | 0.54 Other | | 0.04288 | | | 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: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278132 Ave neighs/atom = 319.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.269193547305, Press = 0.646345509040941 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12810.138 -12810.138 -12971.608 -12971.608 312.37536 312.37536 48580.02 48580.02 2690.4295 2690.4295 64000 -12803.518 -12803.518 -12967.01 -12967.01 316.28635 316.28635 48747.924 48747.924 -1840.623 -1840.623 Loop time of 55.9368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.538 hours/ns, 17.877 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 | 55.319 | 55.319 | 55.319 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42776 | 0.42776 | 0.42776 | 0.0 | 0.76 Other | | 0.04342 | | | 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: 1.27873e+06 ave 1.27873e+06 max 1.27873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278728 Ave neighs/atom = 319.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241582500262, Press = -0.639764255952965 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12803.518 -12803.518 -12967.01 -12967.01 316.28635 316.28635 48747.924 48747.924 -1840.623 -1840.623 65000 -12805.013 -12805.013 -12967.555 -12967.555 314.44961 314.44961 48652.271 48652.271 816.13653 816.13653 Loop time of 60.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.819 hours/ns, 16.516 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.95 | 59.95 | 59.95 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40868 | 0.40868 | 0.40868 | 0.0 | 0.67 Other | | 0.02286 | | | 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: 1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278138 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 48682.3202426143 LAMMPS calculation completed