LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.9764000 3.9764000 3.9764000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.764000 39.764000 39.764000) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 62873.8706516944 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21891.819 -21891.819 -22022.675 -22022.675 253.15 253.15 62873.871 62873.871 2223.0071 2223.0071 1000 -21749.776 -21749.776 -21881.554 -21881.554 254.93386 254.93386 63438.814 63438.814 -207.8707 -207.8707 Loop time of 27.545 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.304 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.138 | 27.138 | 27.138 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097625 | 0.097625 | 0.097625 | 0.0 | 0.35 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.28875 | 0.28875 | 0.28875 | 0.0 | 1.05 Other | | 0.02105 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21749.776 -21749.776 -21881.554 -21881.554 254.93386 254.93386 63438.814 63438.814 -207.8707 -207.8707 2000 -21756.744 -21756.744 -21892.647 -21892.647 262.91379 262.91379 63409.173 63409.173 -413.53728 -413.53728 Loop time of 23.295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.709 ns/day, 6.471 hours/ns, 42.928 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.972 | 22.972 | 22.972 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094762 | 0.094762 | 0.094762 | 0.0 | 0.41 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.20703 | 0.20703 | 0.20703 | 0.0 | 0.89 Other | | 0.02068 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696722.0 ave 696722 max 696722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696722 Ave neighs/atom = 174.18050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21715.06 -21715.06 -21871.073 -21871.073 301.81908 301.81908 63458.894 63458.894 943.00217 943.00217 3000 -21716.916 -21716.916 -21868.539 -21868.539 293.32552 293.32552 63513.834 63513.834 -952.83235 -952.83235 Loop time of 20.9737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.119 ns/day, 5.826 hours/ns, 47.679 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.675 | 20.675 | 20.675 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088871 | 0.088871 | 0.088871 | 0.0 | 0.42 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.90 Other | | 0.02082 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698120.0 ave 698120 max 698120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698120 Ave neighs/atom = 174.53000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -21716.916 -21716.916 -21868.539 -21868.539 293.32552 293.32552 63513.834 63513.834 -952.83235 -952.83235 4000 -21710.44 -21710.44 -21867.265 -21867.265 303.39036 303.39036 63486.956 63486.956 368.56078 368.56078 Loop time of 23.2035 on 1 procs for 1000 steps with 4000 atoms Performance: 3.724 ns/day, 6.445 hours/ns, 43.097 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.939 | 22.939 | 22.939 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057479 | 0.057479 | 0.057479 | 0.0 | 0.25 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.18635 | 0.18635 | 0.18635 | 0.0 | 0.80 Other | | 0.02075 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696734.0 ave 696734 max 696734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696734 Ave neighs/atom = 174.18350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -21710.44 -21710.44 -21867.265 -21867.265 303.39036 303.39036 63486.956 63486.956 368.56078 368.56078 5000 -21721.645 -21721.645 -21869.333 -21869.333 285.71176 285.71176 63485.7 63485.7 -19.212967 -19.212967 Loop time of 22.22 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.172 hours/ns, 45.005 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.91 | 21.91 | 21.91 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096601 | 0.096601 | 0.096601 | 0.0 | 0.43 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.19219 | 0.19219 | 0.19219 | 0.0 | 0.86 Other | | 0.02113 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697654.0 ave 697654 max 697654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697654 Ave neighs/atom = 174.41350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.77578519902, Press = 210.848928529041 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -21721.645 -21721.645 -21869.333 -21869.333 285.71176 285.71176 63485.7 63485.7 -19.212967 -19.212967 6000 -21712.439 -21712.439 -21865.793 -21865.793 296.67369 296.67369 63552.553 63552.553 -1848.333 -1848.333 Loop time of 21.4036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.721 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.091 | 21.091 | 21.091 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096511 | 0.096511 | 0.096511 | 0.0 | 0.45 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.19496 | 0.19496 | 0.19496 | 0.0 | 0.91 Other | | 0.02097 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697156.0 ave 697156 max 697156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697156 Ave neighs/atom = 174.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.204404864051, Press = -6.13083840117806 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -21712.439 -21712.439 -21865.793 -21865.793 296.67369 296.67369 63552.553 63552.553 -1848.333 -1848.333 7000 -21718.348 -21718.348 -21867.137 -21867.137 287.84124 287.84124 63502.557 63502.557 -254.18657 -254.18657 Loop time of 21.7579 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.960 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095701 | 0.095701 | 0.095701 | 0.0 | 0.43 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.23623 | 0.23623 | 0.23623 | 0.0 | 1.07 Other | | 0.02108 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699546.0 ave 699546 max 699546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699546 Ave neighs/atom = 174.88650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.119248235634, Press = 2.41973694544827 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -21760.367 -21760.367 -21887.851 -21887.851 246.62714 246.62714 63405.627 63405.627 203.5512 203.5512 8000 -21755.204 -21755.204 -21887.056 -21887.056 255.0753 255.0753 63403.079 63403.079 439.80384 439.80384 Loop time of 23.0432 on 1 procs for 1000 steps with 4000 atoms Performance: 3.749 ns/day, 6.401 hours/ns, 43.397 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.701 | 22.701 | 22.701 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07825 | 0.07825 | 0.07825 | 0.0 | 0.34 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24188 | 0.24188 | 0.24188 | 0.0 | 1.05 Other | | 0.02184 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699312.0 ave 699312 max 699312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699312 Ave neighs/atom = 174.82800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135518937258, Press = 8.68631814404814 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -21755.204 -21755.204 -21887.056 -21887.056 255.0753 255.0753 63403.079 63403.079 439.80384 439.80384 9000 -21758.076 -21758.076 -21888.897 -21888.897 253.0811 253.0811 63432.533 63432.533 -903.54043 -903.54043 Loop time of 21.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.028 hours/ns, 46.083 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.404 | 21.404 | 21.404 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055867 | 0.055867 | 0.055867 | 0.0 | 0.26 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.21909 | 0.21909 | 0.21909 | 0.0 | 1.01 Other | | 0.02156 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 81955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696224.0 ave 696224 max 696224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696224 Ave neighs/atom = 174.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.250285674311, Press = 3.07072456726021 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -21701.789 -21701.789 -21861.537 -21861.537 309.04421 309.04421 63508.578 63508.578 393.99681 393.99681 10000 -21695.263 -21695.263 -21858.433 -21858.433 315.66349 315.66349 63577.991 63577.991 -1640.9103 -1640.9103 Loop time of 22.556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.334 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.208 | 22.208 | 22.208 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095006 | 0.095006 | 0.095006 | 0.0 | 0.42 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.23222 | 0.23222 | 0.23222 | 0.0 | 1.03 Other | | 0.02092 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696802.0 ave 696802 max 696802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696802 Ave neighs/atom = 174.20050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.09530090624, Press = -13.606922633006 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -21695.263 -21695.263 -21858.433 -21858.433 315.66349 315.66349 63577.991 63577.991 -1640.9103 -1640.9103 11000 -21687.69 -21687.69 -21855.175 -21855.175 324.01281 324.01281 63548.887 63548.887 -95.513297 -95.513297 Loop time of 21.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.028 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.437 | 21.437 | 21.437 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054163 | 0.054163 | 0.054163 | 0.0 | 0.25 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.21461 | 0.21461 | 0.21461 | 0.0 | 0.99 Other | | 0.02054 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696080.0 ave 696080 max 696080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696080 Ave neighs/atom = 174.02000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37657000485, Press = 0.0210102229694818 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21687.69 -21687.69 -21855.175 -21855.175 324.01281 324.01281 63548.887 63548.887 -95.513297 -95.513297 12000 -21695.964 -21695.964 -21859.658 -21859.658 316.67747 316.67747 63510.304 63510.304 687.37215 687.37215 Loop time of 20.1032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.743 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.814 | 19.814 | 19.814 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054585 | 0.054585 | 0.054585 | 0.0 | 0.27 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.06 Other | | 0.02098 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696260.0 ave 696260 max 696260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696260 Ave neighs/atom = 174.06500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55986711792, Press = 0.154413709915388 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -21695.964 -21695.964 -21859.658 -21859.658 316.67747 316.67747 63510.304 63510.304 687.37215 687.37215 13000 -21692.813 -21692.813 -21855.868 -21855.868 315.44007 315.44007 63511.768 63511.768 1090.212 1090.212 Loop time of 22.087 on 1 procs for 1000 steps with 4000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.275 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.766 | 21.766 | 21.766 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05422 | 0.05422 | 0.05422 | 0.0 | 0.25 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.22633 | 0.22633 | 0.22633 | 0.0 | 1.02 Other | | 0.04058 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697092.0 ave 697092 max 697092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697092 Ave neighs/atom = 174.27300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.648370820439, Press = -6.14052399385982 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -21692.813 -21692.813 -21855.868 -21855.868 315.44007 315.44007 63511.768 63511.768 1090.212 1090.212 14000 -21691.667 -21691.667 -21857.202 -21857.202 320.23918 320.23918 63518.43 63518.43 754.01135 754.01135 Loop time of 22.4306 on 1 procs for 1000 steps with 4000 atoms Performance: 3.852 ns/day, 6.231 hours/ns, 44.582 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.065 | 22.065 | 22.065 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053724 | 0.053724 | 0.053724 | 0.0 | 0.24 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.29069 | 0.29069 | 0.29069 | 0.0 | 1.30 Other | | 0.02066 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696624.0 ave 696624 max 696624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696624 Ave neighs/atom = 174.15600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.592257770924, Press = -9.71227946538038 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -21691.667 -21691.667 -21857.202 -21857.202 320.23918 320.23918 63518.43 63518.43 754.01135 754.01135 15000 -21694.515 -21694.515 -21853.749 -21853.749 308.04794 308.04794 63540.204 63540.204 250.70492 250.70492 Loop time of 20.4712 on 1 procs for 1000 steps with 4000 atoms Performance: 4.221 ns/day, 5.686 hours/ns, 48.849 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.209 | 20.209 | 20.209 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060398 | 0.060398 | 0.060398 | 0.0 | 0.30 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18026 | 0.18026 | 0.18026 | 0.0 | 0.88 Other | | 0.02194 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696252.0 ave 696252 max 696252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696252 Ave neighs/atom = 174.06300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.702040293466, Press = -3.59908700388307 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -21694.515 -21694.515 -21853.749 -21853.749 308.04794 308.04794 63540.204 63540.204 250.70492 250.70492 16000 -21694.36 -21694.36 -21859.607 -21859.607 319.68014 319.68014 63538.095 63538.095 -294.63386 -294.63386 Loop time of 17.3708 on 1 procs for 1000 steps with 4000 atoms Performance: 4.974 ns/day, 4.825 hours/ns, 57.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.129 | 17.129 | 17.129 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053075 | 0.053075 | 0.053075 | 0.0 | 0.31 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 0.97 Other | | 0.0204 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696450.0 ave 696450 max 696450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696450 Ave neighs/atom = 174.11250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.710372402487, Press = -1.39624562314648 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -21694.36 -21694.36 -21859.607 -21859.607 319.68014 319.68014 63538.095 63538.095 -294.63386 -294.63386 17000 -21698.645 -21698.645 -21859.058 -21859.058 310.32992 310.32992 63598.56 63598.56 -2558.6667 -2558.6667 Loop time of 17.1264 on 1 procs for 1000 steps with 4000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.886 | 16.886 | 16.886 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053872 | 0.053872 | 0.053872 | 0.0 | 0.31 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.97 Other | | 0.01993 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696238.0 ave 696238 max 696238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696238 Ave neighs/atom = 174.05950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560043781953, Press = -4.02880214561378 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -21698.645 -21698.645 -21859.058 -21859.058 310.32992 310.32992 63598.56 63598.56 -2558.6667 -2558.6667 18000 -21692.709 -21692.709 -21857.478 -21857.478 318.75624 318.75624 63544.669 63544.669 -282.65301 -282.65301 Loop time of 16.8532 on 1 procs for 1000 steps with 4000 atoms Performance: 5.127 ns/day, 4.681 hours/ns, 59.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051551 | 0.051551 | 0.051551 | 0.0 | 0.31 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.98 Other | | 0.01959 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695804.0 ave 695804 max 695804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695804 Ave neighs/atom = 173.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533397030818, Press = -4.58692503165606 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -21692.709 -21692.709 -21857.478 -21857.478 318.75624 318.75624 63544.669 63544.669 -282.65301 -282.65301 19000 -21698.856 -21698.856 -21858.492 -21858.492 308.82709 308.82709 63574.105 63574.105 -1619.3385 -1619.3385 Loop time of 16.9851 on 1 procs for 1000 steps with 4000 atoms Performance: 5.087 ns/day, 4.718 hours/ns, 58.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.748 | 16.748 | 16.748 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052186 | 0.052186 | 0.052186 | 0.0 | 0.31 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.98 Other | | 0.0195 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696106.0 ave 696106 max 696106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696106 Ave neighs/atom = 174.02650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.48204784264, Press = -2.9784457622325 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -21698.856 -21698.856 -21858.492 -21858.492 308.82709 308.82709 63574.105 63574.105 -1619.3385 -1619.3385 20000 -21693.377 -21693.377 -21853.352 -21853.352 309.48213 309.48213 63537.221 63537.221 430.95149 430.95149 Loop time of 16.4787 on 1 procs for 1000 steps with 4000 atoms Performance: 5.243 ns/day, 4.577 hours/ns, 60.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.248 | 16.248 | 16.248 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050719 | 0.050719 | 0.050719 | 0.0 | 0.31 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.98 Other | | 0.01898 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695890.0 ave 695890 max 695890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695890 Ave neighs/atom = 173.97250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438149650227, Press = -1.03227674389463 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -21693.377 -21693.377 -21853.352 -21853.352 309.48213 309.48213 63537.221 63537.221 430.95149 430.95149 21000 -21695.773 -21695.773 -21857.838 -21857.838 313.52602 313.52602 63550.288 63550.288 -602.202 -602.202 Loop time of 17.9643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.716 | 17.716 | 17.716 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053536 | 0.053536 | 0.053536 | 0.0 | 0.30 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.17108 | 0.17108 | 0.17108 | 0.0 | 0.95 Other | | 0.02318 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695848.0 ave 695848 max 695848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695848 Ave neighs/atom = 173.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.33894704884, Press = -1.20848944131469 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -21695.773 -21695.773 -21857.838 -21857.838 313.52602 313.52602 63550.288 63550.288 -602.202 -602.202 22000 -21698.527 -21698.527 -21858.414 -21858.414 309.31261 309.31261 63480.232 63480.232 1853.1055 1853.1055 Loop time of 18.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.713 | 18.713 | 18.713 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057938 | 0.057938 | 0.057938 | 0.0 | 0.31 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18343 | 0.18343 | 0.18343 | 0.0 | 0.97 Other | | 0.02175 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696050.0 ave 696050 max 696050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696050 Ave neighs/atom = 174.01250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413399057179, Press = -0.644522576818022 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -21698.527 -21698.527 -21858.414 -21858.414 309.31261 309.31261 63480.232 63480.232 1853.1055 1853.1055 23000 -21694.675 -21694.675 -21857.571 -21857.571 315.13367 315.13367 63523.706 63523.706 431.13237 431.13237 Loop time of 16.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 5.092 ns/day, 4.713 hours/ns, 58.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.729 | 16.729 | 16.729 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052389 | 0.052389 | 0.052389 | 0.0 | 0.31 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.97 Other | | 0.01966 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696820.0 ave 696820 max 696820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696820 Ave neighs/atom = 174.20500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34875068177, Press = 1.02095457866323 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -21694.675 -21694.675 -21857.571 -21857.571 315.13367 315.13367 63523.706 63523.706 431.13237 431.13237 24000 -21696.69 -21696.69 -21856.447 -21856.447 309.06104 309.06104 63460.035 63460.035 2802.5923 2802.5923 Loop time of 15.8186 on 1 procs for 1000 steps with 4000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.595 | 15.595 | 15.595 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049072 | 0.049072 | 0.049072 | 0.0 | 0.31 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.99 Other | | 0.01839 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696176.0 ave 696176 max 696176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696176 Ave neighs/atom = 174.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.3701701339, Press = -0.962514577273374 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -21696.69 -21696.69 -21856.447 -21856.447 309.06104 309.06104 63460.035 63460.035 2802.5923 2802.5923 25000 -21695.21 -21695.21 -21858.119 -21858.119 315.15852 315.15852 63479.616 63479.616 1971.2062 1971.2062 Loop time of 17.3199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.988 ns/day, 4.811 hours/ns, 57.737 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.069 | 17.069 | 17.069 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050894 | 0.050894 | 0.050894 | 0.0 | 0.29 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.93 Other | | 0.03912 | | | 0.23 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696664.0 ave 696664 max 696664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696664 Ave neighs/atom = 174.16600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327844097578, Press = -0.682618886236388 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -21695.21 -21695.21 -21858.119 -21858.119 315.15852 315.15852 63479.616 63479.616 1971.2062 1971.2062 26000 -21696.264 -21696.264 -21857.324 -21857.324 311.58098 311.58098 63559.938 63559.938 -893.20134 -893.20134 Loop time of 16.3091 on 1 procs for 1000 steps with 4000 atoms Performance: 5.298 ns/day, 4.530 hours/ns, 61.316 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075355 | 0.075355 | 0.075355 | 0.0 | 0.46 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.97 Other | | 0.01881 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696450.0 ave 696450 max 696450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696450 Ave neighs/atom = 174.11250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.325665526991, Press = -1.98539954847224 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -21696.264 -21696.264 -21857.324 -21857.324 311.58098 311.58098 63559.938 63559.938 -893.20134 -893.20134 27000 -21698.046 -21698.046 -21857.296 -21857.296 308.07931 308.07931 63507.729 63507.729 1012.0645 1012.0645 Loop time of 15.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 5.708 ns/day, 4.205 hours/ns, 66.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.918 | 14.918 | 14.918 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047424 | 0.047424 | 0.047424 | 0.0 | 0.31 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 1.01 Other | | 0.01786 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695756.0 ave 695756 max 695756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695756 Ave neighs/atom = 173.93900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278946539356, Press = -0.480496894648112 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -21698.046 - -21716.928 -21868.386 -21868.386 293.00629 293.00629 63468.955 63468.955 825.9296 825.9296 28000 -21723.209 -21723.209 -21875.124 -21875.124 293.89012 293.89012 63486.492 63486.492 -647.70092 -647.70092 Loop time of 15.9684 on 1 procs for 1000 steps with 4000 atoms Performance: 5.411 ns/day, 4.436 hours/ns, 62.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.743 | 15.743 | 15.743 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049638 | 0.049638 | 0.049638 | 0.0 | 0.31 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15746 | 0.15746 | 0.15746 | 0.0 | 0.99 Other | | 0.01848 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697286.0 ave 697286 max 697286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697286 Ave neighs/atom = 174.32150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.348381703975, Press = -1.12008085992942 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -21723.209 -21723.209 -21875.124 -21875.124 293.89012 293.89012 63486.492 63486.492 -647.70092 -647.70092 29000 -21717.05 -21717.05 -21867.143 -21867.143 290.36423 290.36423 63496.699 63496.699 -58.490999 -58.490999 Loop time of 14.4784 on 1 procs for 1000 steps with 4000 atoms Performance: 5.968 ns/day, 4.022 hours/ns, 69.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.273 | 14.273 | 14.273 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044399 | 0.044399 | 0.044399 | 0.0 | 0.31 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.14427 | 0.14427 | 0.14427 | 0.0 | 1.00 Other | | 0.01653 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697826.0 ave 697826 max 697826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697826 Ave neighs/atom = 174.45650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.301197591999, Press = -0.23772929327518 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -21717.05 -21717.05 -21867.143 -21867.143 290.36423 290.36423 63496.699 63496.699 -58.490999 -58.490999 30000 -21715.101 -21715.101 -21864.285 -21864.285 288.60795 288.60795 63503.451 63503.451 85.013456 85.013456 Loop time of 14.4374 on 1 procs for 1000 steps with 4000 atoms Performance: 5.984 ns/day, 4.010 hours/ns, 69.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.231 | 14.231 | 14.231 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045296 | 0.045296 | 0.045296 | 0.0 | 0.31 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.14488 | 0.14488 | 0.14488 | 0.0 | 1.00 Other | | 0.01661 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696794.0 ave 696794 max 696794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696794 Ave neighs/atom = 174.19850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.309920014231, Press = -0.859677913783663 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -21715.101 -21715.101 -21864.285 -21864.285 288.60795 288.60795 63503.451 63503.451 85.013456 85.013456 31000 -21718.302 -21718.302 -21869.524 -21869.524 292.54893 292.54893 63472.015 63472.015 563.39515 563.39515 Loop time of 13.1884 on 1 procs for 1000 steps with 4000 atoms Performance: 6.551 ns/day, 3.663 hours/ns, 75.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.998 | 12.998 | 12.998 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041238 | 0.041238 | 0.041238 | 0.0 | 0.31 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.13423 | 0.13423 | 0.13423 | 0.0 | 1.02 Other | | 0.01501 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696958.0 ave 696958 max 696958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696958 Ave neighs/atom = 174.23950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.279837902314, Press = -1.19141351821025 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -21718.302 -21718.302 -21869.524 -21869.524 292.54893 292.54893 63472.015 63472.015 563.39515 563.39515 32000 -21715.886 -21715.886 -21869.263 -21869.263 296.71755 296.71755 63428.365 63428.365 2209.3426 2209.3426 Loop time of 13.0071 on 1 procs for 1000 steps with 4000 atoms Performance: 6.643 ns/day, 3.613 hours/ns, 76.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.82 | 12.82 | 12.82 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040286 | 0.040286 | 0.040286 | 0.0 | 0.31 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.1325 | 0.1325 | 0.1325 | 0.0 | 1.02 Other | | 0.01451 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697248.0 ave 697248 max 697248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697248 Ave neighs/atom = 174.31200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268907777595, Press = -0.214332870179574 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -21715.886 -21715.886 -21869.263 -21869.263 296.71755 296.71755 63428.365 63428.365 2209.3426 2209.3426 33000 -21716.765 -21716.765 -21868.51 -21868.51 293.56253 293.56253 63478.941 63478.941 423.28259 423.28259 Loop time of 12.9713 on 1 procs for 1000 steps with 4000 atoms Performance: 6.661 ns/day, 3.603 hours/ns, 77.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.783 | 12.783 | 12.783 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040635 | 0.040635 | 0.040635 | 0.0 | 0.31 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.13244 | 0.13244 | 0.13244 | 0.0 | 1.02 Other | | 0.01469 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697598.0 ave 697598 max 697598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697598 Ave neighs/atom = 174.39950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251554228607, Press = 1.61927319896163 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -21716.765 -21716.765 -21868.51 -21868.51 293.56253 293.56253 63478.941 63478.941 423.28259 423.28259 34000 -21713.85 -21713.85 -21867.153 -21867.153 296.57514 296.57514 63470.123 63470.123 872.03541 872.03541 Loop time of 14.9075 on 1 procs for 1000 steps with 4000 atoms Performance: 5.796 ns/day, 4.141 hours/ns, 67.081 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059272 | 0.059272 | 0.059272 | 0.0 | 0.40 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 1.05 Other | | 0.0169 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697118.0 ave 697118 max 697118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697118 Ave neighs/atom = 174.27950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238877557624, Press = -0.316427413251976 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -21713.85 -21713.85 -21867.153 -21867.153 296.57514 296.57514 63470.123 63470.123 872.03541 872.03541 35000 -21716.926 -21716.926 -21868.098 -21868.098 292.4518 292.4518 63482.276 63482.276 338.61872 338.61872 Loop time of 12.937 on 1 procs for 1000 steps with 4000 atoms Performance: 6.679 ns/day, 3.594 hours/ns, 77.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040188 | 0.040188 | 0.040188 | 0.0 | 0.31 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13337 | 0.13337 | 0.13337 | 0.0 | 1.03 Other | | 0.0147 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696894.0 ave 696894 max 696894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696894 Ave neighs/atom = 174.22350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225271159507, Press = 1.47694431790925 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -21716.926 -21716.926 -21868.098 -21868.098 292.4518 292.4518 63482.276 63482.276 338.61872 338.61872 36000 -21718.325 -21718.325 -21867.553 -21867.553 288.6921 288.6921 63482.633 63482.633 408.09212 408.09212 Loop time of 13.1696 on 1 procs for 1000 steps with 4000 atoms Performance: 6.561 ns/day, 3.658 hours/ns, 75.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.98 | 12.98 | 12.98 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040412 | 0.040412 | 0.040412 | 0.0 | 0.31 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.13417 | 0.13417 | 0.13417 | 0.0 | 1.02 Other | | 0.01487 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697432.0 ave 697432 max 697432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697432 Ave neighs/atom = 174.35800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177094247284, Press = -1.49686869144558 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -21718.325 -21718.325 -21867.553 -21867.553 288.6921 288.6921 63482.633 63482.633 408.09212 408.09212 37000 -21717.137 -21717.137 -21867.94 -21867.94 291.73861 291.73861 63479.993 63479.993 463.04379 463.04379 Loop time of 12.5137 on 1 procs for 1000 steps with 4000 atoms Performance: 6.904 ns/day, 3.476 hours/ns, 79.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.335 | 12.335 | 12.335 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038392 | 0.038392 | 0.038392 | 0.0 | 0.31 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12705 | 0.12705 | 0.12705 | 0.0 | 1.02 Other | | 0.01343 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697506.0 ave 697506 max 697506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697506 Ave neighs/atom = 174.37650 Neighbor list builds = 0 Dangerous builds = 0 63491.4820445091 LAMMPS calculation completed