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 = 4.1537001 4.1537001 4.1537001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.537001 41.537001 41.537001) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 71664.71863725 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11980.752 -11980.752 -12132.284 -12132.284 293.15 293.15 71664.719 71664.719 2258.4285 2258.4285 1000 -11806.678 -11806.678 -11967.019 -11967.019 310.19099 310.19099 72957.389 72957.389 1092.6618 1092.6618 Loop time of 15.4045 on 1 procs for 1000 steps with 4000 atoms Performance: 5.609 ns/day, 4.279 hours/ns, 64.916 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.147 | 15.147 | 15.147 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052901 | 0.052901 | 0.052901 | 0.0 | 0.34 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.1837 | 0.1837 | 0.1837 | 0.0 | 1.19 Other | | 0.02069 | | | 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11806.678 -11806.678 -11967.019 -11967.019 310.19099 310.19099 72957.389 72957.389 1092.6618 1092.6618 2000 -11824.826 -11824.826 -11974.605 -11974.605 289.75726 289.75726 72917.71 72917.71 786.09545 786.09545 Loop time of 17.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.547 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059384 | 0.059384 | 0.059384 | 0.0 | 0.34 Output | 7.98e-05 | 7.98e-05 | 7.98e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.90 Other | | 0.04971 | | | 0.28 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 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: 569180.0 ave 569180 max 569180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569180 Ave neighs/atom = 142.29500 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11824.826 -11824.826 -11974.605 -11974.605 289.75726 289.75726 72917.71 72917.71 786.09545 786.09545 3000 -11826.576 -11826.576 -11974.254 -11974.254 285.69335 285.69335 72947.878 72947.878 84.961598 84.961598 Loop time of 26.6537 on 1 procs for 1000 steps with 4000 atoms Performance: 3.242 ns/day, 7.404 hours/ns, 37.518 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.287 | 26.287 | 26.287 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094564 | 0.094564 | 0.094564 | 0.0 | 0.35 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.23053 | 0.23053 | 0.23053 | 0.0 | 0.86 Other | | 0.0412 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 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: 568118.0 ave 568118 max 568118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568118 Ave neighs/atom = 142.02950 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11826.576 -11826.576 -11974.254 -11974.254 285.69335 285.69335 72947.878 72947.878 84.961598 84.961598 4000 -11823.921 -11823.921 -11975.5 -11975.5 293.23993 293.23993 72991.033 72991.033 -790.2801 -790.2801 Loop time of 20.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.739 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.77 | 19.77 | 19.77 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054574 | 0.054574 | 0.054574 | 0.0 | 0.27 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.25947 | 0.25947 | 0.25947 | 0.0 | 1.29 Other | | 0.02084 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 568158.0 ave 568158 max 568158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568158 Ave neighs/atom = 142.03950 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11823.921 -11823.921 -11975.5 -11975.5 293.10692 313.10692 73068.92 73068.92 -472.20032 -472.20032 5000 -11798.935 -11798.935 -11963.836 -11963.836 319.01283 319.01283 73051.593 73051.593 -57.872171 -57.872171 Loop time of 19.9392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.152 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.657 | 19.657 | 19.657 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053681 | 0.053681 | 0.053681 | 0.0 | 0.27 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20791 | 0.20791 | 0.20791 | 0.0 | 1.04 Other | | 0.02073 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 567976.0 ave 567976 max 567976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567976 Ave neighs/atom = 141.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412522571774, Press = -241.344095080887 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11798.935 -11798.935 -11963.836 -11963.836 319.01283 319.01283 73051.593 73051.593 -57.872171 -57.872171 6000 -11806.235 -11806.235 -11966.857 -11966.857 310.73441 310.73441 73058.466 73058.466 -680.35486 -680.35486 Loop time of 21.0388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.107 ns/day, 5.844 hours/ns, 47.531 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.688 | 20.688 | 20.688 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074588 | 0.074588 | 0.074588 | 0.0 | 0.35 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.23518 | 0.23518 | 0.23518 | 0.0 | 1.12 Other | | 0.04103 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 568474.0 ave 568474 max 568474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568474 Ave neighs/atom = 142.11850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.686133876232, Press = -7.49229917355256 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11806.235 -11806.235 -11966.857 -11966.857 310.73441 310.73441 73058.466 73058.466 -680.35486 -680.35486 7000 -11801.379 -11801.379 -11964.349 -11964.349 315.27674 315.27674 73092.444 73092.444 -932.12109 -932.12109 Loop time of 19.2394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.977 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------- Pair | 19.293 | 19.293 | 19.293 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055558 | 0.055558 | 0.055558 | 0.0 | 0.28 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.2757 | 0.2757 | 0.2757 | 0.0 | 1.40 Other | | 0.04081 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 567386.0 ave 567386 max 567386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567386 Ave neighs/atom = 141.84650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081597688926, Press = -23.5846680180955 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11821.287 -11821.287 -11975.257 -11975.257 297.86463 297.86463 72895.685 72895.685 1089.5611 1089.5611 8000 -11823.944 -11823.944 -11975.07 -11975.07 292.36497 292.36497 72891.116 72891.116 1145.5333 1145.5333 Loop time of 20.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.923 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.718 | 19.718 | 19.718 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074753 | 0.074753 | 0.074753 | 0.0 | 0.37 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.21508 | 0.21508 | 0.21508 | 0.0 | 1.07 Other | | 0.02286 | | | 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: 568102.0 ave 568102 max 568102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568102 Ave neighs/atom = 142.02550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.243709111107, Press = -17.1075720102172 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11823.944 -11823.944 -11975.07 -11975.07 292.36497 292.36497 72891.116 72891.116 1145.5333 1145.5333 9000 -11826.595 -11826.595 -11974.971 -11974.971 287.04345 287.04345 72943.499 72943.499 153.88476 153.88476 Loop time of 20.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.189 ns/day, 5.729 hours/ns, 48.483 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.332 | 20.332 | 20.332 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075889 | 0.075889 | 0.075889 | 0.0 | 0.37 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.19566 | 0.19566 | 0.19566 | 0.0 | 0.95 Other | | 0.02187 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 568218.0 ave 568218 max 568218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568218 Ave neighs/atom = 142.05450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.205911736238, Press = 0.612415232839844 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11826.595 -11826.595 -11974.971 -11974.971 287.04345 287.04345 72943.499 72943.499 153.88476 153.88476 10000 -11820.781 -11820.781 -11975.487 -11975.487 299.28914 299.28914 72997.971 72997.971 -883.4389 -883.4389 Loop time of 19.9551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.112 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097426 | 0.097426 | 0.097426 | 0.0 | 0.49 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.21878 | 0.21878 | 0.21878 | 0.0 | 1.10 Other | | 0.02184 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 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: 567686.0 ave 567686 max 567686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567686 Ave neighs/atom = 141.92150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.317578172324, Press = -2.26213880361788 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11820.781 -11820.781 -11975.487 -11975.487 299.28914 299.28914 72997.971 72997.971 -883.4389 -883.4389 11000 -11826.079 -11826.079 -11977.527 -11977.527 292.98642 292.98642 72992.343 72992.343 -1166.6278 -1166.6278 Loop time of 20.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.111 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 | 20.025 | 20.025 | 20.025 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 0.57 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.97 Other | | 0.02254 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 567424.0 ave 567424 max 567424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567424 Ave neighs/atom = 141.85600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287379432799, Press = -4.70794325537684 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11826.079 -11826.079 -11977.527 -11977.527 292.98642 292.98642 72992.343 72992.343 -1166.6278 -1166.6278 12000 -11820.399 -11820.399 -11973.403 -11973.403 295.99751 295.99751 72914.305 72914.305 1049.0127 1049.0127 Loop time of 19.4431 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.401 hours/ns, 51.432 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.1 | 19.1 | 19.1 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073536 | 0.073536 | 0.073536 | 0.0 | 0.38 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.22839 | 0.22839 | 0.22839 | 0.0 | 1.17 Other | | 0.04156 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 567612.0 ave 567612 max 567612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567612 Ave neighs/atom = 141.90300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278913075201, Press = -5.49588812893383 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11820.399 -11820.399 -11973.403 -11973.403 295.99751 295.99751 72914.305 72914.305 1049.0127 1049.0127 13000 -11825.769 -11825.769 -11976.591 -11976.591 291.77571 291.77571 72923.097 72923.097 321.91679 321.91679 Loop time of 19.043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.513 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.769 | 18.769 | 18.769 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060053 | 0.060053 | 0.060053 | 0.0 | 0.32 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.19345 | 0.19345 | 0.19345 | 0.0 | 1.02 Other | | 0.0207 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 568014.0 ave 568014 max 568014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568014 Ave neighs/atom = 142.00350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.349655938327, Press = 0.444710017389696 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11825.769 -11825.769 -11976.591 -11976.591 291.77571 291.77571 72923.097 72923.097 321.91679 321.91679 14000 -11825.66 -11825.66 -11977.209 -11977.209 293.18097 293.18097 72961.215 72961.215 -489.0661 -489.0661 Loop time of 19.6085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.998 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.248 | 19.248 | 19.248 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093543 | 0.093543 | 0.093543 | 0.0 | 0.48 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.24585 | 0.24585 | 0.24585 | 0.0 | 1.25 Other | | 0.02082 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 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: 567770.0 ave 567770 max 567770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567770 Ave neighs/atom = 141.94250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446198212197, Press = -3.58157447946834 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11825.66 -11825.66 -11977.209 -11977.209 293.18097 293.18097 72961.215 72961.215 -489.0661 -489.0661 15000 -11824.522 -11824.522 -11973.942 -11973.942 289.06262 289.06262 72882.606 72882.606 1476.0396 1476.0396 Loop time of 18.2396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.826 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093193 | 0.093193 | 0.093193 | 0.0 | 0.51 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21154 | 0.21154 | 0.21154 | 0.0 | 1.16 Other | | 0.02061 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 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: 567624.0 ave 567624 max 567624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567624 Ave neighs/atom = 141.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.506401321682, Press = -0.736203191442637 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11824.522 -11824.522 -11973.942 -11973.942 289.06262 289.06262 72882.606 72882.606 1476.0396 1476.0396 16000 -11825.115 -11825.115 -11976.415 -11976.415 292.69905 292.69905 72900.115 72900.115 857.60255 857.60255 Loop time of 18.1396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.128 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.895 | 17.895 | 17.895 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053044 | 0.053044 | 0.053044 | 0.0 | 0.29 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.94 Other | | 0.0205 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 568200.0 ave 568200 max 568200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568200 Ave neighs/atom = 142.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.488301350124, Press = -0.777720202616716 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11825.115 -11825.115 -11976.415 -11976.415 292.69905 292.69905 72900.115 72900.115 857.60255 857.60255 17000 -11821.111 -11821.111 -11973.608 -11973.608 295.01701 295.01701 72969.427 72969.427 -90.621059 -90.621059 Loop time of 19.0735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.429 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053349 | 0.053349 | 0.053349 | 0.0 | 0.28 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.90 Other | | 0.02057 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 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: 567908.0 ave 567908 max 567908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567908 Ave neighs/atom = 141.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.550179615871, Press = -0.262394096534989 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11821.111 -11821.111 -11973.608 -11973.608 295.01701 295.01701 72969.427 72969.427 -90.621059 -90.621059 18000 -11818.153 -11818.153 -11972.354 -11972.354 298.31328 298.31328 73033.366 73033.366 -1087.7796 -1087.7796 Loop time of 17.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.231 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.521 | 17.521 | 17.521 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060053 | 0.060053 | 0.060053 | 0.0 | 0.34 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 1.02 Other | | 0.02177 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 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: 567650.0 ave 567650 max 567650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567650 Ave neighs/atom = 141.91250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.511274696994, Press = 1.8577663319753 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11818.153 -11818.153 -11972.354 -11972.354 298.31328 298.31328 73033.366 73033.366 -1087.7796 -1087.7796 19000 -11826.209 -11826.209 -11978.114 -11978.114 293.87045 293.87045 72952.868 72952.868 -455.83808 -455.83808 Loop time of 15.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 5.410 ns/day, 4.436 hours/ns, 62.614 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 | 15.722 | 15.722 | 15.722 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054145 | 0.054145 | 0.054145 | 0.0 | 0.34 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.17363 | 0.17363 | 0.17363 | 0.0 | 1.09 Other | | 0.02089 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 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: 567238.0 ave 567238 max 567238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567238 Ave neighs/atom = 141.80950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.529155924015, Press = -1.53155182831747 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11826.209 -11826.209 -11978.114 -11978.114 293.87045 293.87045 72952.868 72952.868 -455.83808 -455.83808 20000 -11827.082 -11827.082 -11976.171 -11976.171 288.42282 288.42282 72901.934 72901.934 824.78558 824.78558 Loop time of 15.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.203 | 15.203 | 15.203 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052749 | 0.052749 | 0.052749 | 0.0 | 0.34 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 1.10 Other | | 0.02038 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 567526.0 ave 567526 max 567526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567526 Ave neighs/atom = 141.88150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428491264392, Press = 0.757342119280757 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11827.082 -11827.082 -11976.171 -11976.171 288.42282 288.42282 72901.934 72901.934 824.78558 824.78558 21000 -11823.509 -11823.509 -11975.929 -11975.929 294.86687 294.86687 72935.194 72935.194 305.68526 305.68526 Loop time of 15.0437 on 1 procs for 1000 steps with 4000 atoms Performance: 5.743 ns/day, 4.179 hours/ns, 66.473 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 | 14.806 | 14.806 | 14.806 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 0.34 Output | 8.41e-05 | 8.41e-05 | 8.41e-05 | 0.0 | 0.00 Modify | 0.16582 | 0.16582 | 0.16582 | 0.0 | 1.10 Other | | 0.01983 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 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: 567708.0 ave 567708 max 567708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567708 Ave neighs/atom = 141.92700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408289497693, Press = 0.41885887378308 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11823.509 -11823.509 -11975.929 -11975.929 294.86687 294.86687 72935.194 72935.194 305.68526 305.68526 22000 -11822.779 -11822.779 -11975.244 -11975.244 294.95275 294.95275 72911.335 72911.335 774.19033 774.19033 Loop time of 15.1234 on 1 procs for 1000 steps with 4000 atoms Performance: 5.713 ns/day, 4.201 hours/ns, 66.123 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 | 14.885 | 14.885 | 14.885 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051474 | 0.051474 | 0.051474 | 0.0 | 0.34 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 1.10 Other | | 0.02001 | | | 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: 567560.0 ave 567560 max 567560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567560 Ave neighs/atom = 141.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300693902734, Press = -1.21315230150578 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11822.779 -11822.779 -11975.244 -11975.244 294.95275 294.95275 72911.335 72911.335 774.19033 774.19033 23000 -11825.187 -11825.187 -11976.825 -11976.825 293.35397 293.35397 72996.085 72996.085 -1059.0558 -1059.0558 Loop time of 15.0697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.733 ns/day, 4.186 hours/ns, 66.358 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 | 14.833 | 14.833 | 14.833 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051413 | 0.051413 | 0.051413 | 0.0 | 0.34 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 1.10 Other | | 0.01996 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 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: 567672.0 ave 567672 max 567672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567672 Ave neighs/atom = 141.91800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364314323314, Press = -0.869633275440376 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11825.187 -11825.187 -11976.825 -11976.825 293.35397 293.35397 72996.085 72996.085 -1059.0558 -1059.0558 24000 -11819.064 -11819.064 -11973.216 -11973.216 298.21717 298.21717 73051.503 73051.503 -1579.5519 -1579.5519 Loop time of 14.847 on 1 procs for 1000 steps with 4000 atoms Performance: 5.819 ns/day, 4.124 hours/ns, 67.354 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 | 14.613 | 14.613 | 14.613 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050411 | 0.050411 | 0.050411 | 0.0 | 0.34 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 1.10 Other | | 0.01971 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 567378.0 ave 567378 max 567378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567378 Ave neighs/atom = 141.84450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403147177382, Press = -3.61635060523553 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11819.064 -11819.064 -11973.216 -11973.216 298.21717 298.21717 73051.503 73051.503 -1579.5519 -1579.5519 25000 -11823.978 -11823.978 -11973.094 -11973.094 288.47519 288.47519 72966.543 72966.543 -2.4196358 -2.4196358 Loop time of 14.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 5.791 ns/day, 4.145 hours/ns, 67.022 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 | 14.685 | 14.685 | 14.685 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050807 | 0.050807 | 0.050807 | 0.0 | 0.34 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 1.10 Other | | 0.0199 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 567276.0 ave 567276 max 567276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567276 Ave neighs/atom = 141.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42504653878, Press = -1.52742974633815 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11823.978 -11823.978 -11973.094 -11973.094 288.47519 288.47519 72966.543 72966.543 -2.4196358 -2.4196358 26000 -11823.347 -11823.347 -11975.544 -11975.544 294.43485 294.43485 72949.879 72949.879 8.7613908 8.7613908 Loop time of 17.3042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.790 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 | 17.034 | 17.034 | 17.034 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.34 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18646 | 0.18646 | 0.18646 | 0.0 | 1.08 Other | | 0.02471 | | | 0.14 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: 567880.0 ave 567880 max 567880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567880 Ave neighs/atom = 141.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365295362303, Press = -0.328592525151162 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11823.347 -11823.347 -11975.544 -11975.544 294.43485 294.43485 72949.879 72949.879 8.7613908 8.7613908 27000 -11824.299 -11824.299 -11976.75 -11976.75 294.92765 294.92765 72946.168 72946.168 -68.477092 -68.477092 Loop time of 15.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 5.438 ns/day, 4.413 hours/ns, 62.945 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 | 15.636 | 15.636 | 15.636 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054794 | 0.054794 | 0.054794 | 0.0 | 0.34 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.17512 | 0.17512 | 0.17512 | 0.0 | 1.10 Other | | 0.02127 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 567846.0 ave 567846 max 567846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567846 Ave neighs/atom = 141.96150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357421347624, Press = -0.612841105035629 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11824 -11996.034 -11996.034 250.84142 250.84142 72839.304 72839.304 -1226.052 -1226.052 28000 -11866.09 -11866.09 -11997.312 -11997.312 253.85867 253.85867 72753.978 72753.978 287.20192 287.20192 Loop time of 14.5699 on 1 procs for 1000 steps with 4000 atoms Performance: 5.930 ns/day, 4.047 hours/ns, 68.635 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 | 14.338 | 14.338 | 14.338 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051124 | 0.051124 | 0.051124 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 1.10 Other | | 0.01952 | | | 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: 566858.0 ave 566858 max 566858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566858 Ave neighs/atom = 141.71450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.067488131477, Press = 0.778461113439653 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11866.09 -11866.09 -11997.312 -11997.312 253.85867 253.85867 72753.978 72753.978 287.20192 287.20192 29000 -11868.948 -11868.948 -11999.4 -11999.4 252.36888 252.36888 72722.55 72722.55 601.57898 601.57898 Loop time of 14.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.086 | 14.086 | 14.086 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049471 | 0.049471 | 0.049471 | 0.0 | 0.35 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 1.11 Other | | 0.01883 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 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: 567070.0 ave 567070 max 567070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567070 Ave neighs/atom = 141.76750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089825182504, Press = -0.690277719564257 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11868.948 -11868.948 -11999.4 -11999.4 252.36888 252.36888 72722.55 72722.55 601.57898 601.57898 30000 -11866.787 -11866.787 -11996.687 -11996.687 251.30121 251.30121 72851.701 72851.701 -1562.784 -1562.784 Loop time of 14.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.977 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total -------------------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 0.35 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 1.13 Other | | 0.01844 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 568634.0 ave 568634 max 568634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568634 Ave neighs/atom = 142.15850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299922701201, Press = -1.36397684488414 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11777.62 -11777.62 -11952.487 -11952.487 338.29301 338.29301 73144.79 73144.79 -24.288238 -24.288238 31000 -11782.283 -11782.283 -11951.046 -11951.046 326.48354 326.48354 73218.826 73218.826 -1312.6192 -1312.6192 Loop time of 15.4017 on 1 procs for 1000 steps with 4000 atoms Performance: 5.610 ns/day, 4.278 hours/ns, 64.928 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.16 | 15.16 | 15.16 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052425 | 0.052425 | 0.052425 | 0.0 | 0.34 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.10 Other | | 0.02023 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 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: 568548.0 ave 568548 max 568548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568548 Ave neighs/atom = 142.13700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345323202204, Press = 0.689306787794872 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11782.283 -11782.283 -11951.046 -11951.046 326.48354 326.48354 73218.826 73218.826 -1312.6192 -1312.6192 32000 -11777.388 -11777.388 -11951.852 -11951.852 337.51134 337.51134 73129.835 73129.835 444.18645 444.18645 Loop time of 13.859 on 1 procs for 1000 steps with 4000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.155 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.636 | 13.636 | 13.636 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048167 | 0.048167 | 0.048167 | 0.0 | 0.35 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15686 | 0.15686 | 0.15686 | 0.0 | 1.13 Other | | 0.01833 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 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: 568580.0 ave 568580 max 568580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568580 Ave neighs/atom = 142.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31483082124, Press = -1.43075632970538 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11777.388 -11777.388 -11951.852 -11951.852 337.51134 337.51134 73129.835 73129.835 444.18645 444.18645 33000 -11780.513 -11780.513 -11950.451 -11950.451 328.75569 328.75569 73211.982 73211.982 -989.37517 -989.37517 Loop time of 13.366 on 1 procs for 1000 steps with 4000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.817 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 | 13.15 | 13.15 | 13.15 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 0.35 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 1.13 Other | | 0.01807 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 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: 568434.0 ave 568434 max 568434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568434 Ave neighs/atom = 142.10850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.308129104708, Press = -0.506837518914097 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11780.513 -11780.513 -11950.451 -11950.451 328.75569 328.75569 73211.982 73211.982 -989.37517 -989.37517 34000 -11779.557 -11779.557 -11952.561 -11952.561 334.68757 334.68757 73105.684 73105.684 744.48697 744.48697 Loop time of 13.995 on 1 procs for 1000 steps with 4000 atoms Performance: 6.174 ns/day, 3.887 hours/ns, 71.454 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 | 13.771 | 13.771 | 13.771 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048266 | 0.048266 | 0.048266 | 0.0 | 0.34 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 1.12 Other | | 0.01916 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 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: 568094.0 ave 568094 max 568094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568094 Ave neighs/atom = 142.02350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257940570196, Press = -1.08865433689549 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11779.557 -11779.557 -11952.561 -11952.561 334.68757 334.68757 73105.684 73105.684 744.48697 744.48697 35000 -11778.657 -11778.657 -11952.895 -11952.895 337.07537 337.07537 73176.055 73176.055 -663.33257 -663.33257 Loop time of 12.6647 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.959 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 | 12.46 | 12.46 | 12.46 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043666 | 0.043666 | 0.043666 | 0.0 | 0.34 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 1.14 Other | | 0.01649 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 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: 568912.0 ave 568912 max 568912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568912 Ave neighs/atom = 142.22800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186123007782, Press = -1.35170409662691 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11778.657 -11778.657 -11952.895 -11952.895 337.07537 337.07537 73176.055 73176.055 -663.33257 -663.33257 36000 -11782.152 -11782.152 -11953.263 -11953.263 331.02657 331.02657 73238.419 73238.419 -1919.0249 -1919.0249 Loop time of 13.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 6.580 ns/day, 3.647 hours/ns, 76.157 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 | 12.919 | 12.919 | 12.919 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 0.35 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 1.13 Other | | 0.01739 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 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: 568256.0 ave 568256 max 568256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568256 Ave neighs/atom = 142.06400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.200213616114, Press = -2.01157058103974 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11782.152 -11782.152 -11953.263 -11953.263 331.02657 331.02657 73238.419 73238.419 -1919.0249 -1919.0249 37000 -11776.974 -11776.974 -11950.455 -11950.455 335.60965 335.60965 73165.368 73165.368 -154.50344 -154.50344 Loop time of 11.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 7.356 ns/day, 3.262 hours/ns, 85.144 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 | 11.552 | 11.552 | 11.552 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041688 | 0.041688 | 0.041688 | 0.0 | 0.35 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.13547 | 0.13547 | 0.13547 | 0.0 | 1.15 Other | | 0.01534 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 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: 567894.0 ave 567894 max 567894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567894 Ave neighs/atom = 141.97350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20375423959, Press = 0.346302753722871 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11776.974 -11776.974 -11950.455 -11950.455 335.60965 335.60965 73165.368 73165.368 -154.50344 -154.50344 38000 -11781.411 -11781.411 -11954.636 -11954.636 335.11633 335.11633 73148.764 73148.764 -468.38073 -468.38073 Loop time of 11.582 on 1 procs for 1000 steps with 4000 atoms Performance: 7.460 ns/day, 3.217 hours/ns, 86.341 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 | 11.393 | 11.393 | 11.393 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 0.35 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.1334 | 0.1334 | 0.1334 | 0.0 | 1.15 Other | | 0.01492 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 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: 568438.0 ave 568438 max 568438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568438 Ave neighs/atom = 142.10950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25583826318, Press = -1.0857145604898 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11781.411 -11781.411 -11954.636 -11954.636 335.11633 335.11633 73148.764 73148.764 -468.38073 -468.38073 39000 -11781.878 -11781.878 -11951.924 -11951.924 328.96556 328.96556 73150.974 73150.974 -98.739753 -98.739753 Loop time of 11.6204 on 1 procs for 1000 steps with 4000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.055 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 | 11.431 | 11.431 | 11.431 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04065 | 0.04065 | 0.04065 | 0.0 | 0.35 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.13352 | 0.13352 | 0.13352 | 0.0 | 1.15 Other | | 0.01485 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 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: 568556.0 ave 568556 max 568556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568556 Ave neighs/atom = 142.13900 Neighbor list builds = 0 Dangerous builds = 0 73140.1050906342 LAMMPS calculation completed