LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.1293284656 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_344724145339_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.129 27848.129 2508.8706 2508.8706 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46626 656.46626 Loop time of 43.3011 on 1 procs for 1000 steps with 2000 atoms Performance: 1.995 ns/day, 12.028 hours/ns, 23.094 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.219 | 43.219 | 43.219 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 0.04 Output | 0.00018431 | 0.00018431 | 0.00018431 | 0.0 | 0.00 Modify | 0.060433 | 0.060433 | 0.060433 | 0.0 | 0.14 Other | | 0.005512 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46626 656.46626 2000 -10466.63 -10466.63 -10535.154 -10535.154 265.19708 265.19708 28035.095 28035.095 -1280.8552 -1280.8552 Loop time of 44.4659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.352 hours/ns, 22.489 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.386 | 44.386 | 44.386 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.03 Output | 5.5515e-05 | 5.5515e-05 | 5.5515e-05 | 0.0 | 0.00 Modify | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.13 Other | | 0.005409 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 111.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10466.63 -10466.63 -10535.154 -10535.154 265.19708 265.19708 28035.095 28035.095 -1280.8552 -1280.8552 3000 -10466.758 -10466.758 -10531.123 -10531.123 249.10014 249.10014 28037.885 28037.885 -1088.5479 -1088.5479 Loop time of 44.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.942 ns/day, 12.360 hours/ns, 22.474 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.415 | 44.415 | 44.415 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.03 Output | 5.7168e-05 | 5.7168e-05 | 5.7168e-05 | 0.0 | 0.00 Modify | 0.059312 | 0.059312 | 0.059312 | 0.0 | 0.13 Other | | 0.005402 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222920 ave 222920 max 222920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222920 Ave neighs/atom = 111.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10466.758 -10466.758 -10531.123 -10531.123 249.10014 249.10014 28037.885 28037.885 -1088.5479 -1088.5479 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60764 -650.60764 Loop time of 44.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.353 hours/ns, 22.486 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.393 | 44.393 | 44.393 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.03 Output | 5.7298e-05 | 5.7298e-05 | 5.7298e-05 | 0.0 | 0.00 Modify | 0.05917 | 0.05917 | 0.05917 | 0.0 | 0.13 Other | | 0.005404 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222728 ave 222728 max 222728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222728 Ave neighs/atom = 111.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60764 -650.60764 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.5159 1456.5159 Loop time of 44.463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.351 hours/ns, 22.491 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.383 | 44.383 | 44.383 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 0.03 Output | 4.3061e-05 | 4.3061e-05 | 4.3061e-05 | 0.0 | 0.00 Modify | 0.059482 | 0.059482 | 0.059482 | 0.0 | 0.13 Other | | 0.005436 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222814 ave 222814 max 222814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222814 Ave neighs/atom = 111.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962017035399, Press = 98.2267793228354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.5159 1456.5159 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6191 1492.6191 Loop time of 44.3757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.327 hours/ns, 22.535 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.294 | 44.294 | 44.294 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.03 Output | 4.4473e-05 | 4.4473e-05 | 4.4473e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.14 Other | | 0.005475 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222658 ave 222658 max 222658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222658 Ave neighs/atom = 111.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913386914454, Press = -27.2417060298762 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6191 1492.6191 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90784 251.90784 28015.579 28015.579 -233.13085 -233.13085 Loop time of 44.543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.940 ns/day, 12.373 hours/ns, 22.450 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.461 | 44.461 | 44.461 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.03 Output | 4.3202e-05 | 4.3202e-05 | 4.3202e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.14 Other | | 0.005511 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222782 ave 222782 max 222782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222782 Ave neighs/atom = 111.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335387856, Press = -36.6133071873265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90784 251.90784 28015.579 28015.579 -233.13085 -233.13085 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52703 262.52703 28076.321 28076.321 -3411.4905 -3411.4905 Loop time of 44.4279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.341 hours/ns, 22.508 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.346 | 44.346 | 44.346 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.03 Output | 4.2289e-05 | 4.2289e-05 | 4.2289e-05 | 0.0 | 0.00 Modify | 0.061524 | 0.061524 | 0.061524 | 0.0 | 0.14 Other | | 0.005448 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222910 ave 222910 max 222910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222910 Ave neighs/atom = 111.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.14401295629, Press = -13.5637982943622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52703 262.52703 28076.321 28076.321 -3411.4905 -3411.4905 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28734 257.28734 28037.023 28037.023 -1259.7193 -1259.7193 Loop time of 44.566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.939 ns/day, 12.379 hours/ns, 22.439 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.484 | 44.484 | 44.484 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.03 Output | 3.7731e-05 | 3.7731e-05 | 3.7731e-05 | 0.0 | 0.00 Modify | 0.061533 | 0.061533 | 0.061533 | 0.0 | 0.14 Other | | 0.00544 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222752 ave 222752 max 222752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222752 Ave neighs/atom = 111.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389896052605, Press = 1.64049781085072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28734 257.28734 28037.023 28037.023 -1259.7193 -1259.7193 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.87994 227.87994 Loop time of 44.593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.938 ns/day, 12.387 hours/ns, 22.425 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.511 | 44.511 | 44.511 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 0.03 Output | 4.3682e-05 | 4.3682e-05 | 4.3682e-05 | 0.0 | 0.00 Modify | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.14 Other | | 0.005469 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222806 ave 222806 max 222806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222806 Ave neighs/atom = 111.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160269234729, Press = 3.02945857556012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.87994 227.87994 11000 -10463.28 -10463.28 -10528.947 -10528.947 254.13955 254.13955 28001.602 28001.602 878.21226 878.21226 Loop time of 44.5575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.939 ns/day, 12.377 hours/ns, 22.443 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.475 | 44.475 | 44.475 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.03 Output | 4.6257e-05 | 4.6257e-05 | 4.6257e-05 | 0.0 | 0.00 Modify | 0.061718 | 0.061718 | 0.061718 | 0.0 | 0.14 Other | | 0.005434 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222798 ave 222798 max 222798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222798 Ave neighs/atom = 111.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923661342099, Press = 0.342470281206594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.28 -10463.28 -10528.947 -10528.947 254.13955 254.13955 28001.602 28001.602 878.21226 878.21226 12000 -10467.656 -10467.656 -10531.53 -10531.53 247.19935 247.19935 27983.163 27983.163 1486.0235 1486.0235 Loop time of 44.437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.344 hours/ns, 22.504 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.355 | 44.355 | 44.355 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.03 Output | 2.8113e-05 | 2.8113e-05 | 2.8113e-05 | 0.0 | 0.00 Modify | 0.061646 | 0.061646 | 0.061646 | 0.0 | 0.14 Other | | 0.005483 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222622 ave 222622 max 222622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222622 Ave neighs/atom = 111.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238815083022, Press = -4.12555559659112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.656 -10467.656 -10531.53 -10531.53 247.19935 247.19935 27983.163 27983.163 1486.0235 1486.0235 13000 -10463.04 -10463.04 -10532.747 -10532.747 269.77178 269.77178 28020.831 28020.831 -228.44051 -228.44051 Loop time of 44.4545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.348 hours/ns, 22.495 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.372 | 44.372 | 44.372 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.03 Output | 2.2703e-05 | 2.2703e-05 | 2.2703e-05 | 0.0 | 0.00 Modify | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.14 Other | | 0.005488 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222874 ave 222874 max 222874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222874 Ave neighs/atom = 111.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440002741378, Press = -11.2966863978418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10463.04 -10463.04 -10532.747 -10532.747 269.77178 269.77178 28020.831 28020.831 -228.44051 -228.44051 14000 -10467.887 -10467.887 -10533.535 -10533.535 254.06485 254.06485 28052.981 28052.981 -2289.0471 -2289.0471 Loop time of 44.6361 on 1 procs for 1000 steps with 2000 atoms Performance: 1.936 ns/day, 12.399 hours/ns, 22.403 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.554 | 44.554 | 44.554 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.03 Output | 5.5063e-05 | 5.5063e-05 | 5.5063e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.14 Other | | 0.005464 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222726 ave 222726 max 222726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222726 Ave neighs/atom = 111.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5109605882, Press = -4.88922233264885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.887 -10467.887 -10533.535 -10533.535 254.06485 254.06485 28052.981 28052.981 -2289.0471 -2289.0471 15000 -10465.428 -10465.428 -10532.186 -10532.186 258.36094 258.36094 28040.967 28040.967 -1502.1044 -1502.1044 Loop time of 44.6937 on 1 procs for 1000 steps with 2000 atoms Performance: 1.933 ns/day, 12.415 hours/ns, 22.375 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.612 | 44.612 | 44.612 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.03 Output | 2.9525e-05 | 2.9525e-05 | 2.9525e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 0.14 Other | | 0.005475 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222764 ave 222764 max 222764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222764 Ave neighs/atom = 111.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469343330205, Press = 0.949205574126763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10465.428 -10465.428 -10532.186 -10532.186 258.36094 258.36094 28040.967 28040.967 -1502.1044 -1502.1044 16000 -10469.306 -10469.306 -10535.347 -10535.347 255.58473 255.58473 28011.684 28011.684 -130.69068 -130.69068 Loop time of 44.5208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.367 hours/ns, 22.461 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.439 | 44.439 | 44.439 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.03 Output | 2.2732e-05 | 2.2732e-05 | 2.2732e-05 | 0.0 | 0.00 Modify | 0.061592 | 0.061592 | 0.061592 | 0.0 | 0.14 Other | | 0.005424 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222742 ave 222742 max 222742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222742 Ave neighs/atom = 111.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.183384743168, Press = 2.36419607498934 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10469.306 -10469.306 -10535.347 -10535.347 255.58473 255.58473 28011.684 28011.684 -130.69068 -130.69068 17000 -10464.827 -10464.827 -10531.294 -10531.294 257.23341 257.23341 28004.273 28004.273 409.17018 409.17018 Loop time of 44.397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.332 hours/ns, 22.524 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.315 | 44.315 | 44.315 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.03 Output | 3.1129e-05 | 3.1129e-05 | 3.1129e-05 | 0.0 | 0.00 Modify | 0.061608 | 0.061608 | 0.061608 | 0.0 | 0.14 Other | | 0.00544 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 am: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222422 ave 222422 max 222422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222422 Ave neighs/atom = 111.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.332910965113, Press = -6.19455566891562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10456.239 -10456.239 -10526.999 -10526.999 273.84916 273.84916 28065.513 28065.513 -2095.1925 -2095.1925 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71097 270.71097 28018.623 28018.623 558.07173 558.07173 Loop time of 44.3912 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.527 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.309 | 44.309 | 44.309 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.03 Output | 2.9616e-05 | 2.9616e-05 | 2.9616e-05 | 0.0 | 0.00 Modify | 0.061869 | 0.061869 | 0.061869 | 0.0 | 0.14 Other | | 0.005385 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222488 ave 222488 max 222488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222488 Ave neighs/atom = 111.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463967248863, Press = -2.1512140690172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71097 270.71097 28018.623 28018.623 558.07173 558.07173 19000 -10459.402 -10459.402 -10527.091 -10527.091 261.9646 261.9646 28023.813 28023.813 37.429166 37.429166 Loop time of 44.4631 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.351 hours/ns, 22.491 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.381 | 44.381 | 44.381 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.03 Output | 2.159e-05 | 2.159e-05 | 2.159e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.14 Other | | 0.005331 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222476 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331560654637, Press = -4.44326055962356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10459.402 -10459.402 -10527.091 -10527.091 261.9646 261.9646 28023.813 28023.813 37.429166 37.429166 20000 -10455.383 -10455.383 -10526.865 -10526.865 276.6399 276.6399 28032.903 28032.903 -298.32353 -298.32353 Loop time of 44.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.484 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.393 | 44.393 | 44.393 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 0.03 Output | 3.0557e-05 | 3.0557e-05 | 3.0557e-05 | 0.0 | 0.00 Modify | 0.061971 | 0.061971 | 0.061971 | 0.0 | 0.14 Other | | 0.00534 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215769748446, Press = -3.81421918162528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.383 -10455.383 -10526.865 -10526.865 276.6399 276.6399 28032.903 28032.903 -298.32353 -298.32353 21000 -10457.241 -10457.241 -10525.685 -10525.685 264.8856 264.8856 28014.027 28014.027 609.92699 609.92699 Loop time of 44.4228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.340 hours/ns, 22.511 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.341 | 44.341 | 44.341 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.03 Output | 3.0698e-05 | 3.0698e-05 | 3.0698e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.14 Other | | 0.005357 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222598 ave 222598 max 222598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222598 Ave neighs/atom = 111.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209358925581, Press = -3.10926580109111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.241 -10457.241 -10525.685 -10525.685 264.8856 264.8856 28014.027 28014.027 609.92699 609.92699 22000 -10455.263 -10455.263 -10525.26 -10525.26 270.89618 270.89618 28044.997 28044.997 -1030.6272 -1030.6272 Loop time of 44.3865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.330 hours/ns, 22.529 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.304 | 44.304 | 44.304 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.03 Output | 3.0097e-05 | 3.0097e-05 | 3.0097e-05 | 0.0 | 0.00 Modify | 0.06194 | 0.06194 | 0.06194 | 0.0 | 0.14 Other | | 0.005323 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222482 ave 222482 max 222482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222482 Ave neighs/atom = 111.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.293779162634, Press = -3.23113666813277 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.263 -10455.263 -10525.26 -10525.26 270.89618 270.89618 28044.997 28044.997 -1030.6272 -1030.6272 23000 -10455.186 -10455.186 -10526.144 -10526.144 274.61499 274.61499 28006.234 28006.234 1106.1836 1106.1836 Loop time of 44.4798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.942 ns/day, 12.356 hours/ns, 22.482 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.398 | 44.398 | 44.398 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 0.03 Output | 2.131e-05 | 2.131e-05 | 2.131e-05 | 0.0 | 0.00 Modify | 0.061919 | 0.061919 | 0.061919 | 0.0 | 0.14 Other | | 0.005333 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222414 ave 222414 max 222414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222414 Ave neighs/atom = 111.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359852515463, Press = -1.83404149969844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10455.186 -10455.186 -10526.144 -10526.144 274.61499 274.61499 28006.234 28006.234 1106.1836 1106.1836 24000 -10452.119 -10452.119 -10523.278 -10523.278 275.39252 275.39252 28051.094 28051.094 -1026.376 -1026.376 Loop time of 44.3358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.555 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.253 | 44.253 | 44.253 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 0.03 Output | 0.00011498 | 0.00011498 | 0.00011498 | 0.0 | 0.00 Modify | 0.062135 | 0.062135 | 0.062135 | 0.0 | 0.14 Other | | 0.005639 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222600 ave 222600 max 222600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222600 Ave neighs/atom = 111.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.51204845799, Press = -5.1687874275059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10452.119 -10452.119 -10523.278 -10523.278 275.39252 275.39252 28051.094 28051.094 -1026.376 -1026.376 25000 -10455.816 -10455.816 -10526.375 -10526.375 273.07243 273.07243 28022.604 28022.604 143.9125 143.9125 Loop time of 44.3975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.333 hours/ns, 22.524 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.314 | 44.314 | 44.314 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 0.03 Output | 6.5494e-05 | 6.5494e-05 | 6.5494e-05 | 0.0 | 0.00 Modify | 0.062218 | 0.062218 | 0.062218 | 0.0 | 0.14 Other | | 0.005869 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222222 ave 222222 max 222222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222222 Ave neighs/atom = 111.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530060917206, Press = -0.257852144823144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10455.816 -10455.816 -10526.375 -10526.375 273.07243 273.07243 28022.604 28022.604 143.9125 143.9125 26000 -10455.818 -10455.818 -10524.364 -10524.364 265.28099 265.28099 28013.586 28013.586 868.00606 868.00606 Loop time of 44.4196 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.339 hours/ns, 22.513 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.336 | 44.336 | 44.336 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 0.03 Output | 3.0978e-05 | 3.0978e-05 | 3.0978e-05 | 0.0 | 0.00 Modify | 0.062279 | 0.062279 | 0.062279 | 0.0 | 0.14 Other | | 0.006159 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222504 ave 222504 max 222504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222504 Ave neighs/atom = 111.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.607671220891, Press = -5.30749831899179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10455.818 -10455.818 -10524.364 -10524.364 265.28099 265.28099 28013.586 28013.586 868.00606 868.00606 27000 -10455.482 -10455.482 -10525.433 -10525.433 270.71704 270.71704 28044.559 28044.559 -964.62461 -964.62461 Loop time of 44.3704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.325 hours/ns, 22.538 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.287 | 44.287 | 44.287 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 0.03 Output | 2.173e-05 | 2.173e-05 | 2.173e-05 | 0.0 | 0.00 Modify | 0.062246 | 0.062246 | 0.062246 | 0.0 | 0.14 Other | | 0.006236 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222492 ave 222492 max 222492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222492 Ave neighs/atom = 111.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.52577743268, Press = -0.912011284087687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10455.482 -10455.482 -10525.433 -10525.433 270.71704 270.71704 28044.559 28044.559 -964.62461 -964.62461 28000 -10454.331 -10454.331 -10526.378 -10526.378 278.82922 278.82922 28020.594 28020.594 335.22866 335.22866 Loop time of 44.4343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.505 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.35 | 44.35 | 44.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 0.03 Output | 3.185e-05 | 3.185e-05 | 3.185e-05 | 0.0 | 0.00 Modify | 0.062578 | 0.062578 | 0.062578 | 0.0 | 0.14 Other | | 0.006485 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222446 ave 222446 max 222446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222446 Ave neighs/atom = 111.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.527323961005, Press = -2.96976576912426 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10454.331 -10454.331 -10526.378 -10526.378 278.82922 278.82922 28020.594 28020.594 335.22866 335.22866 29000 -10454.958 -10454.958 -10525.504 -10525.504 273.01907 273.01907 28038.666 28038.666 -597.74417 -597.74417 Loop time of 44.4083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.336 hours/ns, 22.518 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.325 | 44.325 | 44.325 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 0.03 Output | 2.9355e-05 | 2.9355e-05 | 2.9355e-05 | 0.0 | 0.00 Modify | 0.062179 | 0.062179 | 0.062179 | 0.0 | 0.14 Other | | 0.005844 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222540 ave 222540 max 222540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222540 Ave neighs/atom = 111.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50413726708, Press = -2.14541113690343 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10454.958 -10454.958 -10525.504 -10525.504 273.01907 273.01907 28038.666 28038.666 -597.74417 -597.74417 30000 -10454.363 -10454.363 -10524.074 -10524.074 269.7871 269.7871 28013.09 28013.09 1009.7891 1009.7891 Loop time of 44.3284 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.313 hours/ns, 22.559 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.245 | 44.245 | 44.245 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015327 | 0.015327 | 0.015327 | 0.0 | 0.03 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.00 Modify | 0.062299 | 0.062299 | 0.062299 | 0.0 | 0.14 Other | | 0.006098 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222398 ave 222398 max 222398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222398 Ave neighs/atom = 111.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.583041447162, Press = -2.38934593654964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10454.363 -10454.363 -10524.074 -10524.074 269.7871 269.7871 28013.09 28013.09 1009.7891 1009.7891 31000 -10454.212 -10454.212 -10525.609 -10525.609 276.31335 276.31335 28052.811 28052.811 -1345.7456 -1345.7456 Loop time of 44.4032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.334 hours/ns, 22.521 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.319 | 44.319 | 44.319 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 0.03 Output | 2.1791e-05 | 2.1791e-05 | 2.1791e-05 | 0.0 | 0.00 Modify | 0.06235 | 0.06235 | 0.06235 | 0.0 | 0.14 Other | | 0.006382 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222412 ave 222412 max 222412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222412 Ave neighs/atom = 111.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.598483654366, Press = -3.12488683189715 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10454.212 -10454.212 -10525.609 -10525.609 276.31335 276.31335 28052.811 28052.811 -1345.7456 -1345.7456 32000 -10456.215 -10456.215 -10526.491 -10526.491 271.97341 271.97341 28002.805 28002.805 1208.1178 1208.1178 Loop time of 44.3129 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.567 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.229 | 44.229 | 44.229 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 0.03 Output | 2.8494e-05 | 2.8494e-05 | 2.8494e-05 | 0.0 | 0.00 Modify | 0.062258 | 0.062258 | 0.062258 | 0.0 | 0.14 Other | | 0.006105 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222366 ave 222366 max 222366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222366 Ave neighs/atom = 111.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.676285194388, Press = -0.589094821444114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10456.215 -10456.215 -10526.491 -10526.491 271.97341 271.97341 28002.805 28002.805 1208.1178 1208.1178 33000 -10455.726 -10455.726 -10526.774 -10526.774 274.96488 274.96488 28041.213 28041.213 -785.6928 -785.6928 Loop time of 44.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.526 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.309 | 44.309 | 44.309 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015173 | 0.015173 | 0.015173 | 0.0 | 0.03 Output | 2.8764e-05 | 2.8764e-05 | 2.8764e-05 | 0.0 | 0.00 Modify | 0.062185 | 0.062185 | 0.062185 | 0.0 | 0.14 Other | | 0.006159 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222486 ave 222486 max 222486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222486 Ave neighs/atom = 111.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.686441686694, Press = -4.18858835643388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10455.726 -10455.726 -10526.774 -10526.774 274.96488 274.96488 28041.213 28041.213 -785.6928 -785.6928 34000 -10455.08 -10455.08 -10526.484 -10526.484 276.34221 276.34221 28030.185 28030.185 -142.46297 -142.46297 Loop time of 44.3573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.321 hours/ns, 22.544 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.274 | 44.274 | 44.274 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.03 Output | 2.8755e-05 | 2.8755e-05 | 2.8755e-05 | 0.0 | 0.00 Modify | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.14 Other | | 0.005755 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222598 ave 222598 max 222598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222598 Ave neighs/atom = 111.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.709664421732, Press = 0.025258488137096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10455.08 -10455.08 -10526.484 -10526.484 276.34221 276.34221 28030.185 28030.185 -142.46297 -142.46297 35000 -10457.818 -10457.818 -10527.625 -10527.625 270.16182 270.16182 28016.185 28016.185 399.24839 399.24839 Loop time of 44.3928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.526 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.309 | 44.309 | 44.309 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 0.03 Output | 2.1941e-05 | 2.1941e-05 | 2.1941e-05 | 0.0 | 0.00 Modify | 0.062194 | 0.062194 | 0.062194 | 0.0 | 0.14 Other | | 0.005875 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222602 ave 222602 max 222602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222602 Ave neighs/atom = 111.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.670728006635, Press = -2.78047610622656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10457.818 -10457.818 -10527.625 -10527.625 270.16182 270.16182 28016.185 28016.185 399.24839 399.24839 36000 -10454.87 -10454.87 -10525.935 -10525.935 275.02777 275.02777 28035.017 28035.017 -350.34758 -350.34758 Loop time of 44.3005 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.306 hours/ns, 22.573 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.217 | 44.217 | 44.217 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 0.03 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.062113 | 0.062113 | 0.062113 | 0.0 | 0.14 Other | | 0.005866 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222562 ave 222562 max 222562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222562 Ave neighs/atom = 111.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.659070971277, Press = -1.56717617065614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10454.87 -10454.87 -10525.935 -10525.935 275.02777 275.02777 28035.017 28035.017 -350.34758 -350.34758 37000 -10458.211 -10458.211 -10529.579 -10529.579 276.20378 276.20378 28016.172 28016.172 217.92994 217.92994 Loop time of 44.2819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.301 hours/ns, 22.583 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.199 | 44.199 | 44.199 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 0.03 Output | 2.9174e-05 | 2.9174e-05 | 2.9174e-05 | 0.0 | 0.00 Modify | 0.062107 | 0.062107 | 0.062107 | 0.0 | 0.14 Other | | 0.0058 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222562 ave 222562 max 222562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222562 Ave neighs/atom = 111.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556711029016, Press = -2.17133935493383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10458.211 -10458.211 -10529.579 -10529.579 276.20378 276.20378 28016.172 28016.172 217.92994 217.92994 38000 -10455.242 -10455.242 -10524.565 -10524.565 268.28722 268.28722 28055.861 28055.861 -1328.7191 -1328.7191 Loop time of 44.4003 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.333 hours/ns, 22.522 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.317 | 44.317 | 44.317 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 0.03 Output | 2.1411e-05 | 2.1411e-05 | 2.1411e-05 | 0.0 | 0.00 Modify | 0.061973 | 0.061973 | 0.061973 | 0.0 | 0.14 Other | | 0.005733 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222730 ave 222730 max 222730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222730 Ave neighs/atom = 111.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566415627539, Press = -1.9444914639837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10455.242 -10455.242 -10524.565 -10524.565 268.28722 268.28722 28055.861 28055.861 -1328.7191 -1328.7191 39000 -10455.768 -10455.768 -10526.569 -10526.569 274.00355 274.00355 27963.447 27963.447 3485.9413 3485.9413 Loop time of 44.3192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.311 hours/ns, 22.564 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.237 | 44.237 | 44.237 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 0.03 Output | 3.3463e-05 | 3.3463e-05 | 3.3463e-05 | 0.0 | 0.00 Modify | 0.06192 | 0.06192 | 0.06192 | 0.0 | 0.14 Other | | 0.005647 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222366 ave 222366 max 222366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222366 Ave neighs/atom = 111.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590850240446, Press = -0.999909800528123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10455.768 -10455.768 -10526.569 -10526.569 274.00355 274.00355 27963.447 27963.447 3485.9413 3485.9413 40000 -10455.494 -10455.494 -10525.538 -10525.538 271.08018 271.08018 28059.907 28059.907 -1768.0201 -1768.0201 Loop time of 44.3528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.320 hours/ns, 22.546 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.27 | 44.27 | 44.27 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 0.03 Output | 2.9205e-05 | 2.9205e-05 | 2.9205e-05 | 0.0 | 0.00 Modify | 0.061984 | 0.061984 | 0.061984 | 0.0 | 0.14 Other | | 0.005745 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222744 ave 222744 max 222744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222744 Ave neighs/atom = 111.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587667520724, Press = -2.58437298133602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10455.494 -10455.494 -10525.538 -10525.538 271.08018 271.08018 28059.907 28059.907 -1768.0201 -1768.0201 41000 -10457.717 -10457.717 -10526.798 -10526.798 267.35146 267.35146 28008.146 28008.146 966.9494 966.9494 Loop time of 44.445 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.346 hours/ns, 22.500 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.362 | 44.362 | 44.362 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 0.03 Output | 3.3303e-05 | 3.3303e-05 | 3.3303e-05 | 0.0 | 0.00 Modify | 0.062047 | 0.062047 | 0.062047 | 0.0 | 0.14 Other | | 0.005775 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222508 ave 222508 max 222508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222508 Ave neighs/atom = 111.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515070358537, Press = -0.750369504990811 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10457.717 -10457.717 -10526.798 -10526.798 267.35146 267.35146 28008.146 28008.146 966.9494 966.9494 42000 -10456.589 -10456.589 -10527.528 -10527.528 274.53915 274.53915 28032.859 28032.859 -402.55848 -402.55848 Loop time of 44.4291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.341 hours/ns, 22.508 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.346 | 44.346 | 44.346 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 0.03 Output | 2.1882e-05 | 2.1882e-05 | 2.1882e-05 | 0.0 | 0.00 Modify | 0.062067 | 0.062067 | 0.062067 | 0.0 | 0.14 Other | | 0.005866 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222644 ave 222644 max 222644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222644 Ave neighs/atom = 111.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515706186118, Press = -2.26668099930001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10456.589 -10456.589 -10527.528 -10527.528 274.53915 274.53915 28032.859 28032.859 -402.55848 -402.55848 43000 -10453.853 -10453.853 -10525.595 -10525.595 277.64808 277.64808 28029.216 28029.216 -25.936664 -25.936664 Loop time of 44.33 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.314 hours/ns, 22.558 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.247 | 44.247 | 44.247 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 0.03 Output | 2.8394e-05 | 2.8394e-05 | 2.8394e-05 | 0.0 | 0.00 Modify | 0.061988 | 0.061988 | 0.061988 | 0.0 | 0.14 Other | | 0.005747 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222664 ave 222664 max 222664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222664 Ave neighs/atom = 111.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.540459834846, Press = -0.8792241464216 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10453.853 -10453.853 -10525.595 -10525.595 277.64808 277.64808 28029.216 28029.216 -25.936664 -25.936664 44000 -10458.12 -10458.12 -10525.361 -10525.361 260.22885 260.22885 28001.702 28001.702 1294.3905 1294.3905 Loop time of 44.4254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.340 hours/ns, 22.510 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.343 | 44.343 | 44.343 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 0.03 Output | 2.9135e-05 | 2.9135e-05 | 2.9135e-05 | 0.0 | 0.00 Modify | 0.062033 | 0.062033 | 0.062033 | 0.0 | 0.14 Other | | 0.005618 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222520 ave 222520 max 222520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222520 Ave neighs/atom = 111.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.56074255111, Press = -2.96602753519911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10458.12 -10458.12 -10525.361 -10525.361 260.22885 260.22885 28001.702 28001.702 1294.3905 1294.3905 45000 -10454.974 -10454.974 -10525.084 -10525.084 271.33429 271.33429 28066.396 28066.396 -2035.4035 -2035.4035 Loop time of 44.4903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.942 ns/day, 12.358 hours/ns, 22.477 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.407 | 44.407 | 44.407 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015206 | 0.015206 | 0.015206 | 0.0 | 0.03 Output | 2.7813e-05 | 2.7813e-05 | 2.7813e-05 | 0.0 | 0.00 Modify | 0.062067 | 0.062067 | 0.062067 | 0.0 | 0.14 Other | | 0.005808 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222616 ave 222616 max 222616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222616 Ave neighs/atom = 111.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.51919765605, Press = -0.177902462274803 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10454.974 -10454.974 -10525.084 -10525.084 271.33429 271.33429 28066.396 28066.396 -2035.4035 -2035.4035 46000 -10457.666 -10457.666 -10528.063 -10528.063 272.44401 272.44401 27992.254 27992.254 1550.2856 1550.2856 Loop time of 44.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.362 hours/ns, 22.470 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.42 | 44.42 | 44.42 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 0.03 Output | 2.1411e-05 | 2.1411e-05 | 2.1411e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.14 Other | | 0.005681 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222454 ave 222454 max 222454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222454 Ave neighs/atom = 111.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451990161047, Press = -1.69473651636438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10457.666 -10457.666 -10528.063 -10528.063 272.44401 272.44401 27992.254 27992.254 1550.2856 1550.2856 47000 -10454.279 -10454.279 -10524.963 -10524.963 273.55487 273.55487 28051.221 28051.221 -1201.3624 -1201.3624 Loop time of 44.3749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.326 hours/ns, 22.535 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.292 | 44.292 | 44.292 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 0.03 Output | 3.0407e-05 | 3.0407e-05 | 3.0407e-05 | 0.0 | 0.00 Modify | 0.062182 | 0.062182 | 0.062182 | 0.0 | 0.14 Other | | 0.00599 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222638 ave 222638 max 222638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222638 Ave neighs/atom = 111.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454297997942, Press = -1.45429473537976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10454.279 -10454.279 -10524.963 -10524.963 273.55487 273.55487 28051.221 28051.221 -1201.3624 -1201.3624 48000 -10456.807 -10456.807 -10526.003 -10526.003 267.79224 267.79224 28016.465 28016.465 493.65747 493.65747 Loop time of 44.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.942 ns/day, 12.358 hours/ns, 22.477 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.405 | 44.405 | 44.405 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 0.03 Output | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 | 0.0 | 0.00 Modify | 0.062366 | 0.062366 | 0.062366 | 0.0 | 0.14 Other | | 0.006247 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222408 ave 222408 max 222408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222408 Ave neighs/atom = 111.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460017498418, Press = -1.44952473557013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10456.807 -10456.807 -10526.003 -10526.003 267.79224 267.79224 28016.465 28016.465 493.65747 493.65747 49000 -10458.521 -10458.521 -10525.581 -10525.581 259.52683 259.52683 28019.595 28019.595 397.52664 397.52664 Loop time of 44.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.332 hours/ns, 22.524 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.313 | 44.313 | 44.313 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 0.03 Output | 2.8063e-05 | 2.8063e-05 | 2.8063e-05 | 0.0 | 0.00 Modify | 0.062232 | 0.062232 | 0.062232 | 0.0 | 0.14 Other | | 0.006074 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222572 ave 222572 max 222572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222572 Ave neighs/atom = 111.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454251354383, Press = -1.55954014749534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10458.521 -10458.521 -10525.581 -10525.581 259.52683 259.52683 28019.595 28019.595 397.52664 397.52664 50000 -10455.571 -10455.571 -10524.968 -10524.968 268.57075 268.57075 28027.845 28027.845 160.58651 160.58651 Loop time of 44.5146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.365 hours/ns, 22.465 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.431 | 44.431 | 44.431 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 0.03 Output | 2.1791e-05 | 2.1791e-05 | 2.1791e-05 | 0.0 | 0.00 Modify | 0.062158 | 0.062158 | 0.062158 | 0.0 | 0.14 Other | | 0.005828 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222560 ave 222560 max 222560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222560 Ave neighs/atom = 111.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385170614526, Press = -1.18093922420904 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10455.571 -10455.571 -10524.968 -10524.968 268.57075 268.57075 28027.845 28027.845 160.58651 160.58651 51000 -10456.79 -10456.79 -10525.884 -10525.884 267.40112 267.40112 28020.636 28020.636 318.77705 318.77705 Loop time of 44.3143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.310 hours/ns, 22.566 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.231 | 44.231 | 44.231 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015305 | 0.015305 | 0.015305 | 0.0 | 0.03 Output | 2.9115e-05 | 2.9115e-05 | 2.9115e-05 | 0.0 | 0.00 Modify | 0.062205 | 0.062205 | 0.062205 | 0.0 | 0.14 Other | | 0.00609 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222498 ave 222498 max 222498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222498 Ave neighs/atom = 111.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37747799968, Press = -1.61298681977647 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10456.79 -10456.79 -10525.884 -10525.884 267.40112 267.40112 28020.636 28020.636 318.77705 318.77705 52000 -10454.726 -10454.726 -10524.642 -10524.642 270.58308 270.58308 28047.296 28047.296 -1111.4561 -1111.4561 Loop time of 44.3299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.314 hours/ns, 22.558 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.247 | 44.247 | 44.247 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 0.03 Output | 5.1938e-05 | 5.1938e-05 | 5.1938e-05 | 0.0 | 0.00 Modify | 0.062176 | 0.062176 | 0.062176 | 0.0 | 0.14 Other | | 0.005853 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222580 ave 222580 max 222580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222580 Ave neighs/atom = 111.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312412892241, Press = -1.2025122735857 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10454.726 -10454.726 -10524.642 -10524.642 270.58308 270.58308 28047.296 28047.296 -1111.4561 -1111.4561 53000 -10454.106 -10454.106 -10525.963 -10525.963 278.09383 278.09383 28003.666 28003.666 1306.0119 1306.0119 Loop time of 44.3846 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.329 hours/ns, 22.530 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.302 | 44.302 | 44.302 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 0.03 Output | 2.7562e-05 | 2.7562e-05 | 2.7562e-05 | 0.0 | 0.00 Modify | 0.062111 | 0.062111 | 0.062111 | 0.0 | 0.14 Other | | 0.005828 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222402 ave 222402 max 222402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222402 Ave neighs/atom = 111.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307595894942, Press = -1.4268705589023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10454.106 -10454.106 -10525.963 -10525.963 278.09383 278.09383 28003.666 28003.666 1306.0119 1306.0119 54000 -10454.644 -10454.644 -10526.634 -10526.634 278.60849 278.60849 28059.864 28059.864 -1841.6853 -1841.6853 Loop time of 44.4415 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.345 hours/ns, 22.501 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.358 | 44.358 | 44.358 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 0.03 Output | 2.139e-05 | 2.139e-05 | 2.139e-05 | 0.0 | 0.00 Modify | 0.062292 | 0.062292 | 0.062292 | 0.0 | 0.14 Other | | 0.006011 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222694 ave 222694 max 222694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222694 Ave neighs/atom = 111.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299430009868, Press = -1.54476737586096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10454.644 -10454.644 -10526.634 -10526.634 278.60849 278.60849 28059.864 28059.864 -1841.6853 -1841.6853 55000 -10455.421 -10455.421 -10525.258 -10525.258 270.27727 270.27727 27992.363 27992.363 1865.0218 1865.0218 Loop time of 44.4574 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.349 hours/ns, 22.493 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.374 | 44.374 | 44.374 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 0.03 Output | 2.8984e-05 | 2.8984e-05 | 2.8984e-05 | 0.0 | 0.00 Modify | 0.062231 | 0.062231 | 0.062231 | 0.0 | 0.14 Other | | 0.006033 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 mi0 0 0 0 0 0 FullNghs: 222444 ave 222444 max 222444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222444 Ave neighs/atom = 111.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756238629541, Press = 1.42261831189631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10443.1 -10443.1 -10520.464 -10520.464 299.40494 299.40494 28046.682 28046.682 -321.35687 -321.35687 56000 -10444.075 -10444.075 -10518.188 -10518.188 286.82804 286.82804 28063.777 28063.777 -1149.1277 -1149.1277 Loop time of 44.2284 on 1 procs for 1000 steps with 2000 atoms Performance: 1.953 ns/day, 12.286 hours/ns, 22.610 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.147 | 44.147 | 44.147 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.061664 | 0.061664 | 0.061664 | 0.0 | 0.14 Other | | 0.005299 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222178 ave 222178 max 222178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222178 Ave neighs/atom = 111.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75675425722, Press = -0.21136880529092 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10444.075 -10444.075 -10518.188 -10518.188 286.82804 286.82804 28063.777 28063.777 -1149.1277 -1149.1277 57000 -10447.529 -10447.529 -10520.222 -10520.222 281.33074 281.33074 28010.776 28010.776 1506.374 1506.374 Loop time of 44.1278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.661 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.046 | 44.046 | 44.046 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.03 Output | 3.1339e-05 | 3.1339e-05 | 3.1339e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.14 Other | | 0.005279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222098 ave 222098 max 222098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222098 Ave neighs/atom = 111.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772181717167, Press = 0.0757392259306066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10447.529 -10447.529 -10520.222 -10520.222 281.33074 281.33074 28010.776 28010.776 1506.374 1506.374 58000 -10443.739 -10443.739 -10518.425 -10518.425 289.0407 289.0407 28039.966 28039.966 235.25705 235.25705 Loop time of 44.1405 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.261 hours/ns, 22.655 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.059 | 44.059 | 44.059 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.03 Output | 2.9405e-05 | 2.9405e-05 | 2.9405e-05 | 0.0 | 0.00 Modify | 0.061605 | 0.061605 | 0.061605 | 0.0 | 0.14 Other | | 0.005279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222250 ave 222250 max 222250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222250 Ave neighs/atom = 111.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764577937614, Press = 1.15416748824841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10443.739 -10443.739 -10518.425 -10518.425 289.0407 289.0407 28039.966 28039.966 235.25705 235.25705 59000 -10445.356 -10445.356 -10518.157 -10518.157 281.74746 281.74746 28094.966 28094.966 -2974.8661 -2974.8661 Loop time of 44.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.115 | 44.115 | 44.115 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.03 Output | 2.4325e-05 | 2.4325e-05 | 2.4325e-05 | 0.0 | 0.00 Modify | 0.061626 | 0.061626 | 0.061626 | 0.0 | 0.14 Other | | 0.005303 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222050 ave 222050 max 222050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222050 Ave neighs/atom = 111.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775983100323, Press = -0.394174262220601 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10445.356 -10445.356 -10518.157 -10518.157 281.74746 281.74746 28094.966 28094.966 -2974.8661 -2974.8661 60000 -10441.511 -10441.511 -10519.133 -10519.133 300.40369 300.40369 27994.451 27994.451 2554.3215 2554.3215 Loop time of 44.1153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.668 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.033 | 44.033 | 44.033 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.03 Output | 3.5677e-05 | 3.5677e-05 | 3.5677e-05 | 0.0 | 0.00 Modify | 0.061771 | 0.061771 | 0.061771 | 0.0 | 0.14 Other | | 0.005288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221970 ave 221970 max 221970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221970 Ave neighs/atom = 110.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828012662167, Press = -0.38015106645225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10441.511 -10441.511 -10519.133 -10519.133 300.40369 300.40369 27994.451 27994.451 2554.3215 2554.3215 61000 -10446.851 -10446.851 -10521.178 -10521.178 287.65012 287.65012 28037.099 28037.099 27.640649 27.640649 Loop time of 44.2103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.281 hours/ns, 22.619 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.128 | 44.128 | 44.128 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 0.03 Output | 2.9827e-05 | 2.9827e-05 | 2.9827e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.14 Other | | 0.005282 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222292 ave 222292 max 222292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222292 Ave neighs/atom = 111.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84287272829, Press = 1.002787991322 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10446.851 -10446.851 -10521.178 -10521.178 287.65012 287.65012 28037.099 28037.099 27.640649 27.640649 62000 -10443.537 -10443.537 -10519.714 -10519.714 294.8118 294.8118 28051.898 28051.898 -490.27804 -490.27804 Loop time of 44.1819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.634 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.1 | 44.1 | 44.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 0.03 Output | 2.2201e-05 | 2.2201e-05 | 2.2201e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.14 Other | | 0.005297 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222248 ave 222248 max 222248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222248 Ave neighs/atom = 111.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855490013243, Press = 0.115254796551228 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10443.537 -10443.537 -10519.714 -10519.714 294.8118 294.8118 28051.898 28051.898 -490.27804 -490.27804 63000 -10445.924 -10445.924 -10520.301 -10520.301 287.84692 287.84692 28027.889 28027.889 575.15465 575.15465 Loop time of 44.2147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.282 hours/ns, 22.617 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.133 | 44.133 | 44.133 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.03 Output | 3.206e-05 | 3.206e-05 | 3.206e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.14 Other | | 0.005289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222032 ave 222032 max 222032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222032 Ave neighs/atom = 111.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860921218787, Press = 0.184424837595148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10445.924 -10445.924 -10520.301 -10520.301 287.84692 287.84692 28027.889 28027.889 575.15465 575.15465 64000 -10444.519 -10444.519 -10520.286 -10520.286 293.22761 293.22761 28043.253 28043.253 -181.5224 -181.5224 Loop time of 44.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.627 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.112 | 44.112 | 44.112 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.03 Output | 3.2661e-05 | 3.2661e-05 | 3.2661e-05 | 0.0 | 0.00 Modify | 0.061629 | 0.061629 | 0.061629 | 0.0 | 0.14 Other | | 0.005286 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222166 ave 222166 max 222166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222166 Ave neighs/atom = 111.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862943383742, Press = 0.879684046525604 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10444.519 -10444.519 -10520.286 -10520.286 293.22761 293.22761 28043.253 28043.253 -181.5224 -181.5224 65000 -10443.025 -10443.025 -10518.689 -10518.689 292.82677 292.82677 28073.589 28073.589 -1614.3407 -1614.3407 Loop time of 44.1271 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.662 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.045 | 44.045 | 44.045 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.03 Output | 3.1659e-05 | 3.1659e-05 | 3.1659e-05 | 0.0 | 0.00 Modify | 0.06168 | 0.06168 | 0.06168 | 0.0 | 0.14 Other | | 0.005287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222112 ave 222112 max 222112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222112 Ave neighs/atom = 111.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888311383954, Press = -0.38682241674966 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory ank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10432.602 -10432.602 -10513.757 -10513.757 314.08034 314.08034 28022.423 28022.423 1973.412 1973.412 66000 -10432.325 -10432.325 -10515.301 -10515.301 321.12733 321.12733 28031.014 28031.014 1484.1696 1484.1696 Loop time of 43.9524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.871 | 43.871 | 43.871 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.03 Output | 2.5788e-05 | 2.5788e-05 | 2.5788e-05 | 0.0 | 0.00 Modify | 0.06154 | 0.06154 | 0.06154 | 0.0 | 0.14 Other | | 0.005171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221952 ave 221952 max 221952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221952 Ave neighs/atom = 110.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.814544519092, Press = 0.757036761557255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10432.325 -10432.325 -10515.301 -10515.301 321.12733 321.12733 28031.014 28031.014 1484.1696 1484.1696 67000 -10433.957 -10433.957 -10515.609 -10515.609 316.00484 316.00484 28044.958 28044.958 616.68175 616.68175 Loop time of 44.0113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.93 | 43.93 | 43.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.14 Other | | 0.005191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222044 ave 222044 max 222044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222044 Ave neighs/atom = 111.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827733893319, Press = 0.729275060909923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10433.957 -10433.957 -10515.609 -10515.609 316.00484 316.00484 28044.958 28044.958 616.68175 616.68175 68000 -10435.109 -10435.109 -10515.065 -10515.065 309.43682 309.43682 28051.892 28051.892 217.10785 217.10785 Loop time of 44.037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.956 | 43.956 | 43.956 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.03 Output | 3.0667e-05 | 3.0667e-05 | 3.0667e-05 | 0.0 | 0.00 Modify | 0.061482 | 0.061482 | 0.061482 | 0.0 | 0.14 Other | | 0.005191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222048 ave 222048 max 222048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222048 Ave neighs/atom = 111.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.789935499202, Press = 0.742305451798133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10435.109 -10435.109 -10515.065 -10515.065 309.43682 309.43682 28051.892 28051.892 217.10785 217.10785 69000 -10434.437 -10434.437 -10513.975 -10513.975 307.81677 307.81677 28069.013 28069.013 -668.8263 -668.8263 Loop time of 43.9442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.207 hours/ns, 22.756 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.863 | 43.863 | 43.863 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 0.03 Output | 2.9505e-05 | 2.9505e-05 | 2.9505e-05 | 0.0 | 0.00 Modify | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221906 ave 221906 max 221906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221906 Ave neighs/atom = 110.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.795960075317, Press = 0.791508998003669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10434.437 -10434.437 -10513.975 -10513.975 307.81677 307.81677 28069.013 28069.013 -668.8263 -668.8263 70000 -10435.517 -10435.517 -10516.126 -10516.126 311.96614 311.96614 28105.199 28105.199 -2647.5805 -2647.5805 Loop time of 44.0049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.725 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.923 | 43.923 | 43.923 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 2.1922e-05 | 2.1922e-05 | 2.1922e-05 | 0.0 | 0.00 Modify | 0.061445 | 0.061445 | 0.061445 | 0.0 | 0.14 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221698 ave 221698 max 221698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221698 Ave neighs/atom = 110.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744450442052, Press = 0.294677190022755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10435.517 -10435.517 -10516.126 -10516.126 311.96614 311.96614 28105.199 28105.199 -2647.5805 -2647.5805 71000 -10432.041 -10432.041 -10514.752 -10514.752 320.10167 320.10167 28099.62 28099.62 -2253.8574 -2253.8574 Loop time of 43.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.918 | 43.918 | 43.918 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 0.03 Output | 3.4365e-05 | 3.4365e-05 | 3.4365e-05 | 0.0 | 0.00 Modify | 0.061553 | 0.061553 | 0.061553 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221800 ave 221800 max 221800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221800 Ave neighs/atom = 110.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.727271687893, Press = -0.392256171496577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10432.041 -10432.041 -10514.752 -10514.752 320.10167 320.10167 28099.62 28099.62 -2253.8574 -2253.8574 72000 -10433.477 -10433.477 -10514.931 -10514.931 315.23634 315.23634 28057.985 28057.985 -142.76271 -142.76271 Loop time of 44.0569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.238 hours/ns, 22.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.975 | 43.975 | 43.975 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 0.03 Output | 3.0146e-05 | 3.0146e-05 | 3.0146e-05 | 0.0 | 0.00 Modify | 0.061469 | 0.061469 | 0.061469 | 0.0 | 0.14 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221734 ave 221734 max 221734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221734 Ave neighs/atom = 110.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719092387757, Press = -0.41689820997406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10433.477 -10433.477 -10514.931 -10514.931 315.23634 315.23634 28057.985 28057.985 -142.76271 -142.76271 73000 -10432.313 -10432.313 -10513.254 -10513.254 313.25005 313.25005 28043.034 28043.034 770.85866 770.85866 Loop time of 44.0661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.693 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.985 | 43.985 | 43.985 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 2.8093e-05 | 2.8093e-05 | 2.8093e-05 | 0.0 | 0.00 Modify | 0.061537 | 0.061537 | 0.061537 | 0.0 | 0.14 Other | | 0.005188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221806 ave 221806 max 221806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221806 Ave neighs/atom = 110.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.716100328176, Press = 0.0980751497980676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10432.313 -10432.313 -10513.254 -10513.254 313.25005 313.25005 28043.034 28043.034 770.85866 770.85866 74000 -10437.02 -10437.02 -10516.373 -10516.373 307.10497 307.10497 28040.909 28040.909 609.52065 609.52065 Loop time of 44.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.948 | 43.948 | 43.948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.03 Output | 2.7382e-05 | 2.7382e-05 | 2.7382e-05 | 0.0 | 0.00 Modify | 0.061638 | 0.061638 | 0.061638 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221630 ave 221630 max 221630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221630 Ave neighs/atom = 110.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.694192895329, Press = 0.544489697731608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10437.02 -10437.02 -10516.373 -10516.373 307.10497 307.10497 28040.909 28040.909 609.52065 609.52065 75000 -10432.528 -10432.528 -10515.835 -10515.835 322.40404 322.40404 28058.399 28058.399 -198.89786 -198.89786 Loop time of 44.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.05 | 44.05 | 44.05 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014789 | 0.014789 | 0.014789 | 0.0 | 0.03 Output | 4.4604e-05 | 4.4604e-05 | 4.4604e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.14 Other | | 0.005229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221964 ave 221964 max 221964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221964 Ave neighs/atom = 110.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.694672747002, Press = 0.630274855750103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10432.528 -10432.528 -10515.835 -10515.835 322.40404 322.40404 28058.399 28058.399 -198.89786 -198.89786 76000 -10432.649 -10432.649 -10514.234 -10514.234 315.7406 315.7406 28068.301 28068.301 -721.51893 -721.51893 Loop time of 44.1339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.658 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.052 | 44.052 | 44.052 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 0.03 Output | 4.3311e-05 | 4.3311e-05 | 4.3311e-05 | 0.0 | 0.00 Modify | 0.061775 | 0.061775 | 0.061775 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221974 ave 221974 max 221974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221974 Ave neighs/atom = 110.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.703029605677, Press = 0.608902072323304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10432.649 -10432.649 -10514.234 -10514.234 315.7406 315.7406 28068.301 28068.301 -721.51893 -721.51893 77000 -10436.491 -10436.491 -10516.368 -10516.368 309.12947 309.12947 28072.327 28072.327 -1137.4555 -1137.4555 Loop time of 43.9935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.220 hours/ns, 22.731 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.912 | 43.912 | 43.912 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.03 Output | 2.668e-05 | 2.668e-05 | 2.668e-05 | 0.0 | 0.00 Modify | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.14 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221676 ave 221676 max 221676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221676 Ave neighs/atom = 110.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742140366347, Press = 0.166281640814649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10436.491 -10436.491 -10516.368 -10516.368 309.12947 309.12947 28072.327 28072.327 -1137.4555 -1137.4555 78000 -10432.89 -10432.89 -10511.554 -10511.554 304.43837 304.43837 28083.671 28083.671 -1373.2085 -1373.2085 Loop time of 44.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.991 | 43.991 | 43.991 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.03 Output | 2.8274e-05 | 2.8274e-05 | 2.8274e-05 | 0.0 | 0.00 Modify | 0.061615 | 0.061615 | 0.061615 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221728 ave 221728 max 221728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221728 Ave neighs/atom = 110.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732778044765, Press = -0.308144644830341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10432.89 -10432.89 -10511.554 -10511.554 304.43837 304.43837 28083.671 28083.671 -1373.2085 -1373.2085 79000 -10436.642 -10436.642 -10516.134 -10516.134 307.64192 307.64192 28050.248 28050.248 81.751392 81.751392 Loop time of 44.0695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.242 hours/ns, 22.691 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.988 | 43.988 | 43.988 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 0.03 Output | 2.648e-05 | 2.648e-05 | 2.648e-05 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221566 ave 221566 max 221566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221566 Ave neighs/atom = 110.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.710962115414, Press = -0.619930613573429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10436.642 -10436.642 -10516.134 -10516.134 307.64192 307.64192 28050.248 28050.248 81.751392 81.751392 80000 -10432.323 -10432.323 -10515.387 -10515.387 321.46646 321.46646 28026.183 28026.183 1479.0126 1479.0126 Loop time of 44.0768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.244 hours/ns, 22.688 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.995 | 43.995 | 43.995 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 0.03 Output | 4.3693e-05 | 4.3693e-05 | 4.3693e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.14 Other | | 0.005213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221866 ave 221866 max 221866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221866 Ave neighs/atom = 110.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.700022010054, Press = -0.383697560868946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10432.323 -10432.323 -10515.387 -10515.387 321.46646 321.46646 28026.183 28026.183 1479.0126 1479.0126 81000 -10436.731 -10436.731 -10514.361 -10514.361 300.43535 300.43535 28006.496 28006.496 2648.2042 2648.2042 Loop time of 44.1502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.068 | 44.068 | 44.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 0.03 Output | 2.8403e-05 | 2.8403e-05 | 2.8403e-05 | 0.0 | 0.00 Modify | 0.061701 | 0.061701 | 0.061701 | 0.0 | 0.14 Other | | 0.005245 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670834756386, Press = 0.420027055129718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10436.731 -10436.731 -10514.361 -10514.361 300.43535 300.43535 28006.496 28006.496 2648.2042 2648.2042 82000 -10435.291 -10435.291 -10516.085 -10516.085 312.68307 312.68307 28033.29 28033.29 1009.1496 1009.1496 Loop time of 44.1938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.628 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.112 | 44.112 | 44.112 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.03 Output | 4.763e-05 | 4.763e-05 | 4.763e-05 | 0.0 | 0.00 Modify | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221926 ave 221926 max 221926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221926 Ave neighs/atom = 110.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67319657196, Press = 0.784341842746941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10435.291 -10435.291 -10516.085 -10516.085 312.68307 312.68307 28033.29 28033.29 1009.1496 1009.1496 83000 -10433.731 -10433.731 -10514.515 -10514.515 312.6419 312.6419 28056.822 28056.822 -29.653082 -29.653082 Loop time of 44.1238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.257 hours/ns, 22.664 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.042 | 44.042 | 44.042 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 0.03 Output | 4.9202e-05 | 4.9202e-05 | 4.9202e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.14 Other | | 0.005223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221982 ave 221982 max 221982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221982 Ave neighs/atom = 110.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.662173875871, Press = 0.573712038749516 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10433.731 -10433.731 -10514.515 -10514.515 312.6419 312.6419 28056.822 28056.822 -29.653082 -29.653082 84000 -10433.553 -10433.553 -10512.795 -10512.795 306.67664 306.67664 28061.983 28061.983 -223.30944 -223.30944 Loop time of 43.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.217 hours/ns, 22.737 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.9 | 43.9 | 43.9 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.03 Output | 4.8281e-05 | 4.8281e-05 | 4.8281e-05 | 0.0 | 0.00 Modify | 0.06162 | 0.06162 | 0.06162 | 0.0 | 0.14 Other | | 0.005231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221890 ave 221890 max 221890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221890 Ave neighs/atom = 110.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671560106178, Press = 0.343410356165152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10433.553 -10433.553 -10512.795 -10512.795 306.67664 306.67664 28061.983 28061.983 -223.30944 -223.30944 85000 -10434.755 -10434.755 -10514.38 -10514.38 308.15756 308.15756 28060.649 28060.649 -436.14399 -436.14399 Loop time of 43.8511 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.804 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.769 | 43.769 | 43.769 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 0.03 Output | 2.7431e-05 | 2.7431e-05 | 2.7431e-05 | 0.0 | 0.00 Modify | 0.061675 | 0.061675 | 0.061675 | 0.0 | 0.14 Other | | 0.005252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221688 ave 221688 max 221688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221688 Ave neighs/atom = 110.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.660176479337, Press = 0.21981876365166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10434.755 -10434.755 -10514.38 -10514.38 308.15756 308.15756 28060.649 28060.649 -436.14399 -436.14399 86000 -10431.953 -10431.953 -10512.744 -10512.744 312.66977 312.66977 28067.465 28067.465 -343.75986 -343.75986 Loop time of 43.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.891 | 43.891 | 43.891 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 0.03 Output | 4.8261e-05 | 4.8261e-05 | 4.8261e-05 | 0.0 | 0.00 Modify | 0.061609 | 0.061609 | 0.061609 | 0.0 | 0.14 Other | | 0.005242 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221716 ave 221716 max 221716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221716 Ave neighs/atom = 110.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.665766487671, Press = 0.133185178350377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10431.953 -10431.953 -10512.744 -10512.744 312.66977 312.66977 28067.465 28067.465 -343.75986 -343.75986 87000 -10435.907 -10435.907 -10516.023 -10516.023 310.05976 310.05976 28053.324 28053.324 -40.93505 -40.93505 Loop time of 43.9948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.913 | 43.913 | 43.913 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 0.03 Output | 4.4263e-05 | 4.4263e-05 | 4.4263e-05 | 0.0 | 0.00 Modify | 0.061621 | 0.061621 | 0.061621 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221536 ave 221536 max 221536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221536 Ave neighs/atom = 110.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.639155031463, Press = -0.15552280400851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10435.907 -10435.907 -10516.023 -10516.023 310.05976 310.05976 28053.324 28053.324 -40.93505 -40.93505 88000 -10435.022 -10435.022 -10514.783 -10514.783 308.68191 308.68191 28026.031 28026.031 1508.277 1508.277 Loop time of 44.0727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.991 | 43.991 | 43.991 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.03 Output | 3.9394e-05 | 3.9394e-05 | 3.9394e-05 | 0.0 | 0.00 Modify | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221954 ave 221954 max 221954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221954 Ave neighs/atom = 110.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.653861531264, Press = -0.103368729635567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10435.022 -10435.022 -10514.783 -10514.783 308.68191 308.68191 28026.031 28026.031 1508.277 1508.277 89000 -10431.863 -10431.863 -10512.483 -10512.483 312.00791 312.00791 28014.61 28014.61 2509.5178 2509.5178 Loop time of 44.0301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.948 | 43.948 | 43.948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.061592 | 0.061592 | 0.061592 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221946 ave 221946 max 221946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221946 Ave neighs/atom = 110.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68196311486, Press = 0.550553258207962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10431.863 -10431.863 -10512.483 -10512.483 312.00791 312.00791 28014.61 28014.61 2509.5178 2509.5178 90000 -10436.862 -10436.862 -10516.345 -10516.345 307.60636 307.60636 28019.711 28019.711 1687.7822 1687.7822 Loop time of 44.1042 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.022 | 44.022 | 44.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 0.03 Output | 9.3736e-05 | 9.3736e-05 | 9.3736e-05 | 0.0 | 0.00 Modify | 0.061715 | 0.061715 | 0.061715 | 0.0 | 0.14 Other | | 0.005274 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221978 ave 221978 max 221978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221978 Ave neighs/atom = 110.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.684607537953, Press = 0.945468569886815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10436.862 -10436.862 -10516.345 -10516.345 307.60636 307.60636 28019.711 28019.711 1687.7822 1687.7822 91000 -10432.293 -10432.293 -10513.115 -10513.115 312.78668 312.78668 28057.547 28057.547 72.60619 72.60619 Loop time of 44.0905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.681 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.009 | 44.009 | 44.009 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.03 Output | 4.4995e-05 | 4.4995e-05 | 4.4995e-05 | 0.0 | 0.00 Modify | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.14 Other | | 0.005226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222038 ave 222038 max 222038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222038 Ave neighs/atom = 111.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671398996339, Press = 1.07017942062469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10432.293 -10432.293 -10513.115 -10513.115 312.78668 312.78668 28057.547 28057.547 72.60619 72.60619 92000 -10431.557 -10431.557 -10513.916 -10513.916 318.74007 318.74007 28080.217 28080.217 -1136.157 -1136.157 Loop time of 43.9614 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.211 hours/ns, 22.747 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.88 | 43.88 | 43.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 0.03 Output | 2.7622e-05 | 2.7622e-05 | 2.7622e-05 | 0.0 | 0.00 Modify | 0.061642 | 0.061642 | 0.061642 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221690 ave 221690 max 221690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221690 Ave neighs/atom = 110.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.663491896972, Press = 0.684494551228297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10431.557 -10431.557 -10513.916 -10513.916 318.74007 318.74007 28080.217 28080.217 -1136.157 -1136.157 93000 -10434.005 -10434.005 -10516.346 -10516.346 318.66946 318.66946 28081.163 28081.163 -1450.0606 -1450.0606 Loop time of 43.9203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.839 | 43.839 | 43.839 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 5.2148e-05 | 5.2148e-05 | 5.2148e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693860411291, Press = 0.212233034789916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10434.005 -10434.005 -10516.346 -10516.346 318.66946 318.66946 28081.163 28081.163 -1450.0606 -1450.0606 94000 -10431.981 -10431.981 -10511.768 -10511.768 308.78275 308.78275 28072.981 28072.981 -611.00417 -611.00417 Loop time of 44.0394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.707 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.958 | 43.958 | 43.958 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.03 Output | 2.5969e-05 | 2.5969e-05 | 2.5969e-05 | 0.0 | 0.00 Modify | 0.061568 | 0.061568 | 0.061568 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222026 ave 222026 max 222026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222026 Ave neighs/atom = 111.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.715062518945, Press = -0.00386173996512734 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10431.981 -10431.981 -10511.768 -10511.768 308.78275 308.78275 28072.981 28072.981 -611.00417 -611.00417 95000 -10433.79 -10433.79 -10514.789 -10514.789 313.47539 313.47539 28061.229 28061.229 -207.784 -207.784 Loop time of 43.8933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.193 hours/ns, 22.783 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.812 | 43.812 | 43.812 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.03 Output | 4.4985e-05 | 4.4985e-05 | 4.4985e-05 | 0.0 | 0.00 Modify | 0.061719 | 0.061719 | 0.061719 | 0.0 | 0.14 Other | | 0.005219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221702 ave 221702 max 221702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221702 Ave neighs/atom = 110.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.754432408424, Press = -0.127434649612186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10433.79 -10433.79 -10514.789 -10514.789 313.47539 313.47539 28061.229 28061.229 -207.784 -207.784 96000 -10431.527 -10431.527 -10514.709 -10514.709 321.92276 321.92276 28043.321 28043.321 831.14741 831.14741 Loop time of 43.9745 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 0.03 Output | 2.681e-05 | 2.681e-05 | 2.681e-05 | 0.0 | 0.00 Modify | 0.061642 | 0.061642 | 0.061642 | 0.0 | 0.14 Other | | 0.005195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762480350657, Press = -0.520989003010852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10431.527 -10431.527 -10514.709 -10514.709 321.92276 321.92276 28043.321 28043.321 831.14741 831.14741 97000 -10435.634 -10435.634 -10516.622 -10516.622 313.43078 313.43078 28006.074 28006.074 2701.1646 2701.1646 Loop time of 43.984 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.218 hours/ns, 22.736 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.03 Output | 5.2469e-05 | 5.2469e-05 | 5.2469e-05 | 0.0 | 0.00 Modify | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746637883305, Press = -0.154405641579993 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10435.634 -10435.634 -10516.622 -10516.622 313.43078 313.43078 28006.074 28006.074 2701.1646 2701.1646 98000 -10433.682 -10433.682 -10517.194 -10517.194 323.20097 323.20097 28018.112 28018.112 1936.0034 1936.0034 Loop time of 44.0179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.718 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.936 | 43.936 | 43.936 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.03 Output | 4.5275e-05 | 4.5275e-05 | 4.5275e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.14 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222254 ave 222254 max 222254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222254 Ave neighs/atom = 111.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741056374217, Press = 0.419857703526608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10433.682 -10433.682 -10517.194 -10517.194 323.20097 323.20097 28018.112 28018.112 1936.0034 1936.0034 99000 -10432.575 -10432.575 -10513.5 -10513.5 313.18873 313.18873 28040.976 28040.976 1016.2456 1016.2456 Loop time of 44.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.955 | 43.955 | 43.955 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 0.03 Output | 3.9445e-05 | 3.9445e-05 | 3.9445e-05 | 0.0 | 0.00 Modify | 0.061708 | 0.061708 | 0.061708 | 0.0 | 0.14 Other | | 0.005217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222110 ave 222110 max 222110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222110 Ave neighs/atom = 111.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719089955671, Press = 0.502699251912949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10432.575 -10432.575 -10513.5 -10513.5 313.18873 313.18873 28040.976 28040.976 1016.2456 1016.2456 100000 -10435.899 -10435.899 -10514.6 -10514.6 304.5816 304.5816 28055.75 28055.75 -116.34921 -116.34921 Loop time of 43.9989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.917 | 43.917 | 43.917 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.03 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221860 ave 221860 max 221860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221860 Ave neighs/atom = 110.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.709341868299, Press = 0.383300430645908 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10435.899 -10435.899 -10514.6 -10514.6 304.5816 304.5816 28055.75 28055.75 -116.34921 -116.34921 101000 -10434.473 -10434.473 -10515.555 -10515.555 313.79654 313.79654 28067.539 28067.539 -620.90592 -620.90592 Loop time of 43.9664 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.745 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.885 | 43.885 | 43.885 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 0.03 Output | 4.806e-05 | 4.806e-05 | 4.806e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.14 Other | | 0.00523 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221792 ave 221792 max 221792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221792 Ave neighs/atom = 110.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.688457980541, Press = 0.113943764449022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10434.473 -10434.473 -10515.555 -10515.555 313.79654 313.79654 28067.539 28067.539 -620.90592 -620.90592 102000 -10428.346 -10428.346 -10510.391 -10510.391 317.52451 317.52451 28069.753 28069.753 -8.092892 -8.092892 Loop time of 43.9942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.913 | 43.913 | 43.913 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 0.03 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221872 ave 221872 max 221872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221872 Ave neighs/atom = 110.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.705815512731, Press = 0.0881339170566842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10428.346 -10428.346 -10510.391 -10510.391 317.52451 317.52451 28069.753 28069.753 -8.092892 -8.092892 103000 -10433.532 -10433.532 -10515.761 -10515.761 318.23367 318.23367 28057.836 28057.836 -61.754553 -61.754553 Loop time of 43.9659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.745 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.884 | 43.884 | 43.884 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 0.03 Output | 3.5777e-05 | 3.5777e-05 | 3.5777e-05 | 0.0 | 0.00 Modify | 0.061662 | 0.061662 | 0.061662 | 0.0 | 0.14 Other | | 0.005226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221664 ave 221664 max 221664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221664 Ave neighs/atom = 110.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744331323182, Press = 0.0740659145628111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10433.532 -10433.532 -10515.761 -10515.761 318.23367 318.23367 28057.836 28057.836 -61.754553 -61.754553 104000 -10430.167 -10430.167 -10512.558 -10512.558 318.86238 318.86238 28066.96 28066.96 -289.02191 -289.02191 Loop time of 44.1466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.065 | 44.065 | 44.065 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 0.03 Output | 2.7122e-05 | 2.7122e-05 | 2.7122e-05 | 0.0 | 0.00 Modify | 0.061603 | 0.061603 | 0.061603 | 0.0 | 0.14 Other | | 0.00521 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743741664958, Press = 0.0446532174980994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10430.167 -10430.167 -10512.558 -10512.558 318.86238 318.86238 28066.96 28066.96 -289.02191 -289.02191 105000 -10435.419 -10435.419 -10513.1 -10513.1 300.63402 300.63402 28060.858 28060.858 -92.835191 -92.835191 Loop time of 44.1461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.065 | 44.065 | 44.065 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 0.03 Output | 4.5436e-05 | 4.5436e-05 | 4.5436e-05 | 0.0 | 0.00 Modify | 0.061606 | 0.061606 | 0.061606 | 0.0 | 0.14 Other | | 0.005218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221790 ave 221790 max 221790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221790 Ave neighs/atom = 110.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771084932537, Press = -0.188943093928558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10435.419 -10435.419 -10513.1 -10513.1 300.63402 300.63402 28060.858 28060.858 -92.835191 -92.835191 106000 -10432.042 -10432.042 -10512.035 -10512.035 309.5824 309.5824 28047.624 28047.624 652.13527 652.13527 Loop time of 43.9746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 0.03 Output | 4.5195e-05 | 4.5195e-05 | 4.5195e-05 | 0.0 | 0.00 Modify | 0.061547 | 0.061547 | 0.061547 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221766 ave 221766 max 221766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221766 Ave neighs/atom = 110.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.790612429921, Press = -0.432009806873319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10432.042 -10432.042 -10512.035 -10512.035 309.5824 309.5824 28047.624 28047.624 652.13527 652.13527 107000 -10436.443 -10436.443 -10517.271 -10517.271 312.81163 312.81163 28010.537 28010.537 2190.3044 2190.3044 Loop time of 44.0372 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.708 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.956 | 43.956 | 43.956 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 0.03 Output | 2.7643e-05 | 2.7643e-05 | 2.7643e-05 | 0.0 | 0.00 Modify | 0.06158 | 0.06158 | 0.06158 | 0.0 | 0.14 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221664 ave 221664 max 221664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221664 Ave neighs/atom = 110.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.792826997175, Press = -0.312710080634939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10436.443 -10436.443 -10517.271 -10517.271 312.81163 312.81163 28010.537 28010.537 2190.3044 2190.3044 108000 -10432.462 -10432.462 -10514.846 -10514.846 318.83552 318.83552 28014.185 28014.185 2431.8168 2431.8168 Loop time of 44.0269 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.713 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.945 | 43.945 | 43.945 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 0.03 Output | 5.6787e-05 | 5.6787e-05 | 5.6787e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.14 Other | | 0.005251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221994 ave 221994 max 221994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221994 Ave neighs/atom = 110.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779280709586, Press = 0.173339676496251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10432.462 -10432.462 -10514.846 -10514.846 318.83552 318.83552 28014.185 28014.185 2431.8168 2431.8168 109000 -10433.781 -10433.781 -10514.449 -10514.449 312.19468 312.19468 28038.561 28038.561 1049.2091 1049.2091 Loop time of 44.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.725 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.924 | 43.924 | 43.924 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 0.03 Output | 4.4484e-05 | 4.4484e-05 | 4.4484e-05 | 0.0 | 0.00 Modify | 0.061593 | 0.061593 | 0.061593 | 0.0 | 0.14 Other | | 0.005217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222044 ave 222044 max 222044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222044 Ave neighs/atom = 111.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802163188653, Press = 0.335535530560932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10433.781 -10433.781 -10514.449 -10514.449 312.19468 312.19468 28038.561 28038.561 1049.2091 1049.2091 110000 -10431.471 -10431.471 -10513.167 -10513.167 316.17141 316.17141 28056.764 28056.764 248.92495 248.92495 Loop time of 44.0413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.706 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.96 | 43.96 | 43.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 0.03 Output | 4.1028e-05 | 4.1028e-05 | 4.1028e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.14 Other | | 0.005218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221824 ave 221824 max 221824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221824 Ave neighs/atom = 110.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81511033513, Press = 0.235760857791118 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10431.471 -10431.471 -10513.167 -10513.167 316.17141 316.17141 28056.764 28056.764 248.92495 248.92495 111000 -10431.952 -10431.952 -10510.728 -10510.728 304.87224 304.87224 28075.439 28075.439 -602.47139 -602.47139 Loop time of 44.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.229 hours/ns, 22.715 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 0.03 Output | 2.7071e-05 | 2.7071e-05 | 2.7071e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221850 ave 221850 max 221850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221850 Ave neighs/atom = 110.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848016131043, Press = 0.218727862424351 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10431.952 -10431.952 -10510.728 -10510.728 304.87224 304.87224 28075.439 28075.439 -602.47139 -602.47139 112000 -10434.575 -10434.575 -10517.849 -10517.849 322.27785 322.27785 28089.036 28089.036 -2052.926 -2052.926 Loop time of 44.0366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.955 | 43.955 | 43.955 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 0.03 Output | 4.8842e-05 | 4.8842e-05 | 4.8842e-05 | 0.0 | 0.00 Modify | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.14 Other | | 0.005203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221588 ave 221588 max 221588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221588 Ave neighs/atom = 110.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872563399695, Press = -0.0353513787447134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10434.575 -10434.575 -10517.849 -10517.849 322.27785 322.27785 28089.036 28089.036 -2052.926 -2052.926 113000 -10432.995 -10432.995 -10513.651 -10513.651 312.14793 312.14793 28082.584 28082.584 -1294.3679 -1294.3679 Loop time of 43.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.205 hours/ns, 22.760 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.856 | 43.856 | 43.856 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.03 Output | 4.1638e-05 | 4.1638e-05 | 4.1638e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.14 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889040397009, Press = -0.471439524368591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10432.995 -10432.995 -10513.651 -10513.651 312.14793 312.14793 28082.584 28082.584 -1294.3679 -1294.3679 114000 -10435.781 -10435.781 -10516.585 -10516.585 312.71939 312.71939 28040.706 28040.706 617.01859 617.01859 Loop time of 44.0142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.226 hours/ns, 22.720 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.932 | 43.932 | 43.932 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 0.03 Output | 4.1268e-05 | 4.1268e-05 | 4.1268e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221810 ave 221810 max 221810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221810 Ave neighs/atom = 110.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891795062837, Press = -0.749624674531156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10435.781 -10435.781 -10516.585 -10516.585 312.71939 312.71939 28040.706 28040.706 617.01859 617.01859 115000 -10432.233 -10432.233 -10514.159 -10514.159 317.06127 317.06127 28000.559 28000.559 3054.966 3054.966 Loop time of 44.1487 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.651 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.067 | 44.067 | 44.067 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 0.03 Output | 2.6951e-05 | 2.6951e-05 | 2.6951e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221990 ave 221990 max 221990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221990 Ave neighs/atom = 110.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892836052695, Press = -0.380483335211071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10432.233 -10432.233 -10514.159 -10514.159 317.06127 317.06127 28000.559 28000.559 3054.966 3054.966 116000 -10437.122 -10437.122 -10516.587 -10516.587 307.53884 307.53884 28023.251 28023.251 1619.0703 1619.0703 Loop time of 44.0483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.236 hours/ns, 22.702 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.967 | 43.967 | 43.967 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.03 Output | 4.798e-05 | 4.798e-05 | 4.798e-05 | 0.0 | 0.00 Modify | 0.061626 | 0.061626 | 0.061626 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221872 ave 221872 max 221872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221872 Ave neighs/atom = 110.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868386273724, Press = 0.176224307126984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10437.122 -10437.122 -10516.587 -10516.587 307.53884 307.53884 28023.251 28023.251 1619.0703 1619.0703 117000 -10433.301 -10433.301 -10514.258 -10514.258 313.31277 313.31277 28040.686 28040.686 1076.7551 1076.7551 Loop time of 44.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.708 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.955 | 43.955 | 43.955 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 0.03 Output | 4.257e-05 | 4.257e-05 | 4.257e-05 | 0.0 | 0.00 Modify | 0.061648 | 0.061648 | 0.061648 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222150 ave 222150 max 222150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222150 Ave neighs/atom = 111.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862996567696, Press = 0.322113273529961 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10433.301 -10433.301 -10514.258 -10514.258 313.31277 313.31277 28040.686 28040.686 1076.7551 1076.7551 118000 -10437.483 -10437.483 -10517.055 -10517.055 307.95272 307.95272 28052.322 28052.322 58.071633 58.071633 Loop time of 43.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.738 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.898 | 43.898 | 43.898 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 0.03 Output | 3.3333e-05 | 3.3333e-05 | 3.3333e-05 | 0.0 | 0.00 Modify | 0.061631 | 0.061631 | 0.061631 | 0.0 | 0.14 Other | | 0.005231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221882 ave 221882 max 221882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221882 Ave neighs/atom = 110.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843672490775, Press = 0.291610930789664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10437.483 -10437.483 -10517.055 -10517.055 307.95272 307.95272 28052.322 28052.322 58.071633 58.071633 119000 -10431.72 -10431.72 -10512.825 -10512.825 313.88464 313.88464 28083.224 28083.224 -1157.5003 -1157.5003 Loop time of 44.0397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.707 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.958 | 43.958 | 43.958 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.03 Output | 2.668e-05 | 2.668e-05 | 2.668e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.14 Other | | 0.005222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222066 ave 222066 max 222066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222066 Ave neighs/atom = 111.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838693618682, Press = 0.330128670170421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10431.72 -10431.72 -10512.825 -10512.825 313.88464 313.88464 28083.224 28083.224 -1157.5003 -1157.5003 120000 -10437.116 -10437.116 -10517.144 -10517.144 309.71685 309.71685 28117.391 28117.391 -3532.7586 -3532.7586 Loop time of 44.0224 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.228 hours/ns, 22.716 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.03 Output | 4.8432e-05 | 4.8432e-05 | 4.8432e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.14 Other | | 0.005235 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221630 ave 221630 max 221630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221630 Ave neighs/atom = 110.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837244395889, Press = 0.0232028157066828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10437.116 -10437.116 -10517.144 -10517.144 309.71685 309.71685 28117.391 28117.391 -3532.7586 -3532.7586 121000 -10433.241 -10433.241 -10515.426 -10515.426 318.06372 318.06372 28103.638 28103.638 -2504.4083 -2504.4083 Loop time of 44.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.949 | 43.949 | 43.949 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.03 Output | 4.3422e-05 | 4.3422e-05 | 4.3422e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005232 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221802 ave 221802 max 221802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221802 Ave neighs/atom = 110.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838928963783, Press = -0.401393171753038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10433.241 -10433.241 -10515.426 -10515.426 318.06372 318.06372 28103.638 28103.638 -2504.4083 -2504.4083 122000 -10436.664 -10436.664 -10515.646 -10515.646 305.67048 305.67048 28058.438 28058.438 -273.80049 -273.80049 Loop time of 44.0821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44 | 44 | 44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.03 Output | 2.7843e-05 | 2.7843e-05 | 2.7843e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221720 ave 221720 max 221720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221720 Ave neighs/atom = 110.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835669208353, Press = -0.32878832648642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10436.664 -10436.664 -10515.646 -10515.646 305.67048 305.67048 28058.438 28058.438 -273.80049 -273.80049 123000 -10431.457 -10431.457 -10513.949 -10513.949 319.25096 319.25096 28035.767 28035.767 1193.8671 1193.8671 Loop time of 43.9797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.738 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.898 | 43.898 | 43.898 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 4.777e-05 | 4.777e-05 | 4.777e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.14 Other | | 0.005219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221924 ave 221924 max 221924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221924 Ave neighs/atom = 110.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844616350517, Press = -0.0928491184887609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10431.457 -10431.457 -10513.949 -10513.949 319.25096 319.25096 28035.767 28035.767 1193.8671 1193.8671 124000 -10435.404 -10435.404 -10515.225 -10515.225 308.91452 308.91452 28022.626 28022.626 1747.6051 1747.6051 Loop time of 44.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.248 hours/ns, 22.680 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.01 | 44.01 | 44.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.03 Output | 4.287e-05 | 4.287e-05 | 4.287e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.14 Other | | 0.005215 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221856 ave 221856 max 221856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221856 Ave neighs/atom = 110.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862092248312, Press = 0.143603337286107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10435.404 -10435.404 -10515.225 -10515.225 308.91452 308.91452 28022.626 28022.626 1747.6051 1747.6051 125000 -10431.622 -10431.622 -10512.416 -10512.416 312.68282 312.68282 28026.789 28026.789 1811.0241 1811.0241 Loop time of 44.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.692 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.987 | 43.987 | 43.987 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.03 Output | 4.3703e-05 | 4.3703e-05 | 4.3703e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221948 ave 221948 max 221948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221948 Ave neighs/atom = 110.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884191893326, Press = 0.398822553305047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10431.622 -10431.622 -10512.416 -10512.416 312.68282 312.68282 28026.789 28026.789 1811.0241 1811.0241 126000 -10431.401 -10431.401 -10513.778 -10513.778 318.80435 318.80435 28054.214 28054.214 142.92033 142.92033 Loop time of 44.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.724 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.926 | 43.926 | 43.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 0.03 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.061606 | 0.061606 | 0.061606 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221840 ave 221840 max 221840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221840 Ave neighs/atom = 110.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88414550697, Press = 0.595220234478669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10431.401 -10431.401 -10513.778 -10513.778 318.80435 318.80435 28054.214 28054.214 142.92033 142.92033 127000 -10431.259 -10431.259 -10513.959 -10513.959 320.05649 320.05649 28096.461 28096.461 -1972.8973 -1972.8973 Loop time of 43.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.202 hours/ns, 22.765 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.845 | 43.845 | 43.845 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 0.03 Output | 4.9704e-05 | 4.9704e-05 | 4.9704e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 0.14 Other | | 0.005247 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893372331774, Press = 0.57704973732307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10431.259 -10431.259 -10513.959 -10513.959 320.05649 320.05649 28096.461 28096.461 -1972.8973 -1972.8973 128000 -10433.79 -10433.79 -10516.373 -10516.373 319.60242 319.60242 28107.889 28107.889 -2934.455 -2934.455 Loop time of 43.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 0.03 Output | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221688 ave 221688 max 221688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221688 Ave neighs/atom = 110.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888191694135, Press = 0.119402299505143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10433.79 -10433.79 -10516.373 -10516.373 319.60242 319.60242 28107.889 28107.889 -2934.455 -2934.455 129000 -10432.974 -10432.974 -10515.128 -10515.128 317.94093 317.94093 28084.789 28084.789 -1614.8666 -1614.8666 Loop time of 43.9428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.861 | 43.861 | 43.861 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 0.03 Output | 4.0246e-05 | 4.0246e-05 | 4.0246e-05 | 0.0 | 0.00 Modify | 0.061668 | 0.061668 | 0.061668 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221638 ave 221638 max 221638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221638 Ave neighs/atom = 110.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886612199277, Press = -0.147445024418326 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10432.974 -10432.974 -10515.128 -10515.128 317.94093 317.94093 28084.789 28084.789 -1614.8666 -1614.8666 130000 -10436.493 -10436.493 -10514.866 -10514.866 303.31283 303.31283 28060.254 28060.254 -380.61471 -380.61471 Loop time of 44.0162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.719 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.934 | 43.934 | 43.934 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 0.03 Output | 2.6239e-05 | 2.6239e-05 | 2.6239e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.14 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221758 ave 221758 max 221758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221758 Ave neighs/atom = 110.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891830179255, Press = -0.132750535455201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10436.493 -10436.493 -10514.866 -10514.866 303.31283 303.31283 28060.254 28060.254 -380.61471 -380.61471 131000 -10432.795 -10432.795 -10515.126 -10515.126 318.62814 318.62814 28048.246 28048.246 331.94459 331.94459 Loop time of 44.0082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.723 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.926 | 43.926 | 43.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 0.03 Output | 4.9043e-05 | 4.9043e-05 | 4.9043e-05 | 0.0 | 0.00 Modify | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.14 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878093930416, Press = -0.0909101154851533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10432.795 -10432.795 -10515.126 -10515.126 318.62814 318.62814 28048.246 28048.246 331.94459 331.94459 132000 -10438.11 -10438.11 -10516.066 -10516.066 301.69526 301.69526 28029.86 28029.86 1193.0366 1193.0366 Loop time of 44.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.677 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.016 | 44.016 | 44.016 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014759 | 0.014759 | 0.014759 | 0.0 | 0.03 Output | 4.3772e-05 | 4.3772e-05 | 4.3772e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221844 ave 221844 max 221844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221844 Ave neighs/atom = 110.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876391490499, Press = 0.00998043509859084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10438.11 -10438.11 -10516.066 -10516.066 301.69526 301.69526 28029.86 28029.86 1193.0366 1193.0366 133000 -10432.584 -10432.584 -10514.257 -10514.257 316.0851 316.0851 28011.891 28011.891 2447.6856 2447.6856 Loop time of 43.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.874 | 43.874 | 43.874 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.03 Output | 3.5096e-05 | 3.5096e-05 | 3.5096e-05 | 0.0 | 0.00 Modify | 0.061645 | 0.061645 | 0.061645 | 0.0 | 0.14 Other | | 0.00521 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221924 ave 221924 max 221924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221924 Ave neighs/atom = 110.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863211011179, Press = 0.440643337221931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10432.584 -10432.584 -10514.257 -10514.257 316.0851 316.0851 28011.891 28011.891 2447.6856 2447.6856 134000 -10435.023 -10435.023 -10515.583 -10515.583 311.77514 311.77514 28040.511 28040.511 706.32435 706.32435 Loop time of 44.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.713 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.946 | 43.946 | 43.946 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 0.03 Output | 2.674e-05 | 2.674e-05 | 2.674e-05 | 0.0 | 0.00 Modify | 0.061594 | 0.061594 | 0.061594 | 0.0 | 0.14 Other | | 0.00524 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221884 ave 221884 max 221884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221884 Ave neighs/atom = 110.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859966666999, Press = 0.776834909848081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10435.023 -10435.023 -10515.583 -10515.583 311.77514 311.77514 28040.511 28040.511 706.32435 706.32435 135000 -10432.448 -10432.448 -10513.231 -10513.231 312.63827 312.63827 28084.378 28084.378 -1245.7569 -1245.7569 Loop time of 43.9861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.218 hours/ns, 22.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.904 | 43.904 | 43.904 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.03 Output | 4.9283e-05 | 4.9283e-05 | 4.9283e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222032 ave 222032 max 222032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222032 Ave neighs/atom = 111.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864371389093, Press = 0.497347390481199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10432.448 -10432.448 -10513.231 -10513.231 312.63827 312.63827 28084.378 28084.378 -1245.7569 -1245.7569 136000 -10436.45 -10436.45 -10517.888 -10517.888 315.17407 315.17407 28080.394 28080.394 -1637.2623 -1637.2623 Loop time of 43.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.912 | 43.912 | 43.912 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 0.03 Output | 4.2871e-05 | 4.2871e-05 | 4.2871e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221650 ave 221650 max 221650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221650 Ave neighs/atom = 110.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844654413551, Press = 0.17539567636362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10436.45 -10436.45 -10517.888 -10517.888 315.17407 315.17407 28080.394 28080.394 -1637.2623 -1637.2623 137000 -10432.802 -10432.802 -10512.086 -10512.086 306.83724 306.83724 28075.98 28075.98 -824.46203 -824.46203 Loop time of 43.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.203 hours/ns, 22.763 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.85 | 43.85 | 43.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.03 Output | 2.2443e-05 | 2.2443e-05 | 2.2443e-05 | 0.0 | 0.00 Modify | 0.061564 | 0.061564 | 0.061564 | 0.0 | 0.14 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82730581482, Press = -0.0729051882136189 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10432.802 -10432.802 -10512.086 -10512.086 306.83724 306.83724 28075.98 28075.98 -824.46203 -824.46203 138000 -10430.125 -10430.125 -10513.725 -10513.725 323.54031 323.54031 28062.888 28062.888 -90.114449 -90.114449 Loop time of 43.8687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.186 hours/ns, 22.795 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.787 | 43.787 | 43.787 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.03 Output | 3.2872e-05 | 3.2872e-05 | 3.2872e-05 | 0.0 | 0.00 Modify | 0.061572 | 0.061572 | 0.061572 | 0.0 | 0.14 Other | | 0.005179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221824 ave 221824 max 221824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221824 Ave neighs/atom = 110.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825864756313, Press = -0.22901624207786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10430.125 -10430.125 -10513.725 -10513.725 323.54031 323.54031 28062.888 28062.888 -90.114449 -90.114449 139000 -10433.252 -10433.252 -10514.069 -10514.069 312.76969 312.76969 28028.055 28028.055 1473.8543 1473.8543 Loop time of 44.0426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.705 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.961 | 43.961 | 43.961 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 0.03 Output | 2.8584e-05 | 2.8584e-05 | 2.8584e-05 | 0.0 | 0.00 Modify | 0.061527 | 0.061527 | 0.061527 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221808 ave 221808 max 221808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221808 Ave neighs/atom = 110.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826645758694, Press = -0.145608158037627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10433.252 -10433.252 -10514.069 -10514.069 312.76969 312.76969 28028.055 28028.055 1473.8543 1473.8543 140000 -10437.241 -10437.241 -10517.59 -10517.59 310.957 310.957 27997.361 27997.361 2978.8616 2978.8616 Loop time of 44.0588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.697 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.977 | 43.977 | 43.977 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.03 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.061463 | 0.061463 | 0.061463 | 0.0 | 0.14 Other | | 0.005193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221842 ave 221842 max 221842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221842 Ave neighs/atom = 110.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824177929691, Press = 0.213118285556541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10437.241 -10437.241 -10517.59 -10517.59 310.957 310.957 27997.361 27997.361 2978.8616 2978.8616 141000 -10434.375 -10434.375 -10514.372 -10514.372 309.5934 309.5934 27995.35 27995.35 3392.525 3392.525 Loop time of 44.0315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.03 Output | 2.2071e-05 | 2.2071e-05 | 2.2071e-05 | 0.0 | 0.00 Modify | 0.061478 | 0.061478 | 0.061478 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222204 ave 222204 max 222204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222204 Ave neighs/atom = 111.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815090047099, Press = 0.716462793050813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10434.375 -10434.375 -10514.372 -10514.372 309.5934 309.5934 27995.35 27995.35 3392.525 3392.525 142000 -10430.208 -10430.208 -10513.961 -10513.961 324.131 324.131 28055.37 28055.37 224.96537 224.96537 Loop time of 43.8869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.191 hours/ns, 22.786 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.805 | 43.805 | 43.805 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014754 | 0.014754 | 0.014754 | 0.0 | 0.03 Output | 3.0648e-05 | 3.0648e-05 | 3.0648e-05 | 0.0 | 0.00 Modify | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.14 Other | | 0.005202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222164 ave 222164 max 222164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222164 Ave neighs/atom = 111.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.820257316354, Press = 0.724238187337 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10430.208 -10430.208 -10513.961 -10513.961 324.131 324.131 28055.37 28055.37 224.96537 224.96537 143000 -10432.801 -10432.801 -10513.338 -10513.338 311.68565 311.68565 28080.297 28080.297 -1145.3178 -1145.3178 Loop time of 43.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.834 | 43.834 | 43.834 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 0.03 Output | 2.8434e-05 | 2.8434e-05 | 2.8434e-05 | 0.0 | 0.00 Modify | 0.061527 | 0.061527 | 0.061527 | 0.0 | 0.14 Other | | 0.005202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221828 ave 221828 max 221828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221828 Ave neighs/atom = 110.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846844775781, Press = 0.306992178846986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10432.801 -10432.801 -10513.338 -10513.338 311.68565 311.68565 28080.297 28080.297 -1145.3178 -1145.3178 144000 -10435.075 -10435.075 -10514.905 -10514.905 308.95178 308.95178 28083.852 28083.852 -1542.3402 -1542.3402 Loop time of 44.0652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.984 | 43.984 | 43.984 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 0.03 Output | 2.8504e-05 | 2.8504e-05 | 2.8504e-05 | 0.0 | 0.00 Modify | 0.061509 | 0.061509 | 0.061509 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221752 ave 221752 max 221752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221752 Ave neighs/atom = 110.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863866769567, Press = 0.113525888357587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10435.075 -10435.075 -10514.905 -10514.905 308.95178 308.95178 28083.852 28083.852 -1542.3402 -1542.3402 145000 -10432.252 -10432.252 -10513.205 -10513.205 313.29601 313.29601 28081.756 28081.756 -1231.8332 -1231.8332 Loop time of 43.9191 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.838 | 43.838 | 43.838 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.03 Output | 2.2583e-05 | 2.2583e-05 | 2.2583e-05 | 0.0 | 0.00 Modify | 0.061509 | 0.061509 | 0.061509 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221758 ave 221758 max 221758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221758 Ave neighs/atom = 110.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873825182466, Press = -0.148415402812638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10432.252 -10432.252 -10513.205 -10513.205 313.29601 313.29601 28081.756 28081.756 -1231.8332 -1231.8332 146000 -10433.977 -10433.977 -10515.002 -10515.002 313.57548 313.57548 28069.525 28069.525 -835.15662 -835.15662 Loop time of 43.8821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.189 hours/ns, 22.788 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.801 | 43.801 | 43.801 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 3.0648e-05 | 3.0648e-05 | 3.0648e-05 | 0.0 | 0.00 Modify | 0.061535 | 0.061535 | 0.061535 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221734 ave 221734 max 221734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221734 Ave neighs/atom = 110.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874371889255, Press = -0.46528856248123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10433.977 -10433.977 -10515.002 -10515.002 313.57548 313.57548 28069.525 28069.525 -835.15662 -835.15662 147000 -10435.186 -10435.186 -10515.227 -10515.227 309.76843 309.76843 28018.983 28018.983 2013.0643 2013.0643 Loop time of 44.0449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.235 hours/ns, 22.704 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.963 | 43.963 | 43.963 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014756 | 0.014756 | 0.014756 | 0.0 | 0.03 Output | 2.9355e-05 | 2.9355e-05 | 2.9355e-05 | 0.0 | 0.00 Modify | 0.061506 | 0.061506 | 0.061506 | 0.0 | 0.14 Other | | 0.005187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221768 ave 221768 max 221768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221768 Ave neighs/atom = 110.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876148085408, Press = -0.467997254038635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10435.186 -10435.186 -10515.227 -10515.227 309.76843 309.76843 28018.983 28018.983 2013.0643 2013.0643 148000 -10433.458 -10433.458 -10513.615 -10513.615 310.21388 310.21388 28016.673 28016.673 2272.5568 2272.5568 Loop time of 43.99 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.732 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.909 | 43.909 | 43.909 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 0.03 Output | 2.7071e-05 | 2.7071e-05 | 2.7071e-05 | 0.0 | 0.00 Modify | 0.061434 | 0.061434 | 0.061434 | 0.0 | 0.14 Other | | 0.005176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222022 ave 222022 max 222022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222022 Ave neighs/atom = 111.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8706626152, Press = 0.0893762178366331 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10433.458 -10433.458 -10513.615 -10513.615 310.21388 310.21388 28016.673 28016.673 2272.5568 2272.5568 149000 -10431.584 -10431.584 -10513.42 -10513.42 316.71623 316.71623 28035.581 28035.581 1429.9812 1429.9812 Loop time of 43.9171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.836 | 43.836 | 43.836 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.03 Output | 2.2543e-05 | 2.2543e-05 | 2.2543e-05 | 0.0 | 0.00 Modify | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222048 ave 222048 max 222048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222048 Ave neighs/atom = 111.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892439800011, Press = 0.371933033749943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10431.584 -10431.584 -10513.42 -10513.42 316.71623 316.71623 28035.581 28035.581 1429.9812 1429.9812 150000 -10436.184 -10436.184 -10515.905 -10515.905 308.52996 308.52996 28048.069 28048.069 406.51501 406.51501 Loop time of 44.0229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.229 hours/ns, 22.715 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.03 Output | 3.0528e-05 | 3.0528e-05 | 3.0528e-05 | 0.0 | 0.00 Modify | 0.061513 | 0.061513 | 0.061513 | 0.0 | 0.14 Other | | 0.005185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221984 ave 221984 max 221984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221984 Ave neighs/atom = 110.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88975388018, Press = 0.491254037967882 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10436.184 -10436.184 -10515.905 -10515.905 308.52996 308.52996 28048.069 28048.069 406.51501 406.51501 151000 -10434.033 -10434.033 -10514.42 -10514.42 311.10485 311.10485 28077.146 28077.146 -1087.7536 -1087.7536 Loop time of 44.0264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.714 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.945 | 43.945 | 43.945 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 3.6839e-05 | 3.6839e-05 | 3.6839e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.14 Other | | 0.005254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222020 ave 222020 max 222020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222020 Ave neighs/atom = 111.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886219704389, Press = 0.524129811932274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10434.033 -10434.033 -10514.42 -10514.42 311.10485 311.10485 28077.146 28077.146 -1087.7536 -1087.7536 152000 -10433.357 -10433.357 -10514.297 -10514.297 313.24912 313.24912 28137.993 28137.993 -4456.5007 -4456.5007 Loop time of 44 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.727 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.918 | 43.918 | 43.918 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.03 Output | 3.1991e-05 | 3.1991e-05 | 3.1991e-05 | 0.0 | 0.00 Modify | 0.061557 | 0.061557 | 0.061557 | 0.0 | 0.14 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221946 ave 221946 max 221946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221946 Ave neighs/atom = 110.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869713788838, Press = 0.39298141264536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10433.357 -10433.357 -10514.297 -10514.297 313.24912 313.24912 28137.993 28137.993 -4456.5007 -4456.5007 153000 -10436.288 -10436.288 -10516.838 -10516.838 311.73642 311.73642 28096.021 28096.021 -2471.6455 -2471.6455 Loop time of 44.0316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.03 Output | 4.226e-05 | 4.226e-05 | 4.226e-05 | 0.0 | 0.00 Modify | 0.061499 | 0.061499 | 0.061499 | 0.0 | 0.14 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221502 ave 221502 max 221502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221502 Ave neighs/atom = 110.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863763230031, Press = -0.00308091750232664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10436.288 -10436.288 -10516.838 -10516.838 311.73642 311.73642 28096.021 28096.021 -2471.6455 -2471.6455 154000 -10431.651 -10431.651 -10514.027 -10514.027 318.80573 318.80573 28069.242 28069.242 -599.25042 -599.25042 Loop time of 44.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.952 | 43.952 | 43.952 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 0.03 Output | 3.3584e-05 | 3.3584e-05 | 3.3584e-05 | 0.0 | 0.00 Modify | 0.061542 | 0.061542 | 0.061542 | 0.0 | 0.14 Other | | 0.005231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221840 ave 221840 max 221840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221840 Ave neighs/atom = 110.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850187038296, Press = -0.0753404082756243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -10431.651 -10431.651 -10514.027 -10514.027 318.80573 318.80573 28069.242 28069.242 -599.25042 -599.25042 155000 -10434.637 -10434.637 -10514.978 -10514.978 310.92603 310.92603 28043.565 28043.565 671.55532 671.55532 Loop time of 43.9676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.886 | 43.886 | 43.886 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 0.03 Output | 3.5697e-05 | 3.5697e-05 | 3.5697e-05 | 0.0 | 0.00 Modify | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.14 Other | | 0.005184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221788 ave 221788 max 221788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221788 Ave neighs/atom = 110.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849051546265, Press = -0.0479097127076777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -10434.637 -10434.637 -10514.978 -10514.978 310.92603 310.92603 28043.565 28043.565 671.55532 671.55532 156000 -10433.199 -10433.199 -10513.251 -10513.251 309.80726 309.80726 28023.959 28023.959 1882.7595 1882.7595 Loop time of 43.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.178 hours/ns, 22.809 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.76 | 43.76 | 43.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 0.03 Output | 2.1972e-05 | 2.1972e-05 | 2.1972e-05 | 0.0 | 0.00 Modify | 0.061465 | 0.061465 | 0.061465 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222002 ave 222002 max 222002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222002 Ave neighs/atom = 111.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841650063049, Press = 0.134289415783308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -10433.199 -10433.199 -10513.251 -10513.251 309.80726 309.80726 28023.959 28023.959 1882.7595 1882.7595 157000 -10430.788 -10430.788 -10512.83 -10512.83 317.50933 317.50933 27993.313 27993.313 3754.3309 3754.3309 Loop time of 43.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.216 hours/ns, 22.739 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.896 | 43.896 | 43.896 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014754 | 0.014754 | 0.014754 | 0.0 | 0.03 Output | 3.1309e-05 | 3.1309e-05 | 3.1309e-05 | 0.0 | 0.00 Modify | 0.061491 | 0.061491 | 0.061491 | 0.0 | 0.14 Other | | 0.005203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221848 ave 221848 max 221848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221848 Ave neighs/atom = 110.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832639657666, Press = 0.576238997597147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -10430.788 -10430.788 -10512.83 -10512.83 317.50933 317.50933 27993.313 27993.313 3754.3309 3754.3309 158000 -10435.258 -10435.258 -10515.392 -10515.392 310.12708 310.12708 28033.463 28033.463 1132.0231 1132.0231 Loop time of 44.044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.705 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.963 | 43.963 | 43.963 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 3.2261e-05 | 3.2261e-05 | 3.2261e-05 | 0.0 | 0.00 Modify | 0.061523 | 0.061523 | 0.061523 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221974 ave 221974 max 221974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221974 Ave neighs/atom = 110.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843510710753, Press = 0.715392036392947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -10435.258 -10435.258 -10515.392 -10515.392 310.12708 310.12708 28033.463 28033.463 1132.0231 1132.0231 159000 -10432.61 -10432.61 -10515.908 -10515.908 322.3754 322.3754 28070.734 28070.734 -810.43777 -810.43777 Loop time of 43.9364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.205 hours/ns, 22.760 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.855 | 43.855 | 43.855 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.03 Output | 5.306e-05 | 5.306e-05 | 5.306e-05 | 0.0 | 0.00 Modify | 0.06148 | 0.06148 | 0.06148 | 0.0 | 0.14 Other | | 0.005178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221956 ave 221956 max 221956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221956 Ave neighs/atom = 110.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85187209428, Press = 0.398002730816229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -10432.61 -10432.61 -10515.908 -10515.908 322.3754 322.3754 28070.734 28070.734 -810.43777 -810.43777 160000 -10437.605 -10437.605 -10516.572 -10516.572 305.60964 305.60964 28075.753 28075.753 -1159.7023 -1159.7023 Loop time of 43.9155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.834 | 43.834 | 43.834 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.03 Output | 2.2693e-05 | 2.2693e-05 | 2.2693e-05 | 0.0 | 0.00 Modify | 0.061487 | 0.061487 | 0.061487 | 0.0 | 0.14 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221814 ave 221814 max 221814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221814 Ave neighs/atom = 110.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847213294562, Press = 0.270244724534679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -10437.605 -10437.605 -10516.572 -10516.572 305.60964 305.60964 28075.753 28075.753 -1159.7023 -1159.7023 161000 -10431.487 -10431.487 -10512.757 -10512.757 314.5233 314.5233 28088.637 28088.637 -1442.304 -1442.304 Loop time of 43.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.742 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.891 | 43.891 | 43.891 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 0.03 Output | 3.1299e-05 | 3.1299e-05 | 3.1299e-05 | 0.0 | 0.00 Modify | 0.061533 | 0.061533 | 0.061533 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835496133506, Press = 0.0596155095663981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -10431.487 -10431.487 -10512.757 -10512.757 314.5233 314.5233 28088.637 28088.637 -1442.304 -1442.304 162000 -10434.964 -10434.964 -10514.864 -10514.864 309.21944 309.21944 28072.523 28072.523 -826.09837 -826.09837 Loop time of 44.0545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.699 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.973 | 43.973 | 43.973 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 0.03 Output | 2.9575e-05 | 2.9575e-05 | 2.9575e-05 | 0.0 | 0.00 Modify | 0.061541 | 0.061541 | 0.061541 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221698 ave 221698 max 221698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221698 Ave neighs/atom = 110.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843014854462, Press = -0.322106770342174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -10434.964 -10434.964 -10514.864 -10514.864 309.21944 309.21944 28072.523 28072.523 -826.09837 -826.09837 163000 -10432.05 -10432.05 -10512.953 -10512.953 313.1034 313.1034 28032.42 28032.42 1456.8509 1456.8509 Loop time of 43.9272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.202 hours/ns, 22.765 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.846 | 43.846 | 43.846 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.03 Output | 2.2182e-05 | 2.2182e-05 | 2.2182e-05 | 0.0 | 0.00 Modify | 0.061543 | 0.061543 | 0.061543 | 0.0 | 0.14 Other | | 0.005172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221822 ave 221822 max 221822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221822 Ave neighs/atom = 110.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845268529815, Press = -0.23896117085622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -10432.05 -10432.05 -10512.953 -10512.953 313.1034 313.1034 28032.42 28032.42 1456.8509 1456.8509 164000 -10432.356 -10432.356 -10515.087 -10515.087 320.17846 320.17846 28032.632 28032.632 1304.4219 1304.4219 Loop time of 43.9485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.867 | 43.867 | 43.867 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 0.03 Output | 2.9546e-05 | 2.9546e-05 | 2.9546e-05 | 0.0 | 0.00 Modify | 0.061529 | 0.061529 | 0.061529 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221760 ave 221760 max 221760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221760 Ave neighs/atom = 110.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85544170031, Press = 0.167808839146215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -10432.356 -10432.356 -10515.087 -10515.087 320.17846 320.17846 28032.632 28032.632 1304.4219 1304.4219 165000 -10432.482 -10432.482 -10513.561 -10513.561 313.78084 313.78084 28035.731 28035.731 1174.8847 1174.8847 Loop time of 44.0107 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.722 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.929 | 43.929 | 43.929 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.03 Output | 2.2042e-05 | 2.2042e-05 | 2.2042e-05 | 0.0 | 0.00 Modify | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.14 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221962 ave 221962 max 221962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221962 Ave neighs/atom = 110.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858448856745, Press = 0.309473193358273 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -10432.482 -10432.482 -10513.561 -10513.561 313.78084 313.78084 28035.731 28035.731 1174.8847 1174.8847 166000 -10434.102 -10434.102 -10514.255 -10514.255 310.20014 310.20014 28044.727 28044.727 558.38526 558.38526 Loop time of 43.9431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.861 | 43.861 | 43.861 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 3.3593e-05 | 3.3593e-05 | 3.3593e-05 | 0.0 | 0.00 Modify | 0.061634 | 0.061634 | 0.061634 | 0.0 | 0.14 Other | | 0.005238 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221880 ave 221880 max 221880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221880 Ave neighs/atom = 110.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879308859746, Press = 0.406938328769663 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -10434.102 -10434.102 -10514.255 -10514.255 310.20014 310.20014 28044.727 28044.727 558.38526 558.38526 167000 -10430.84 -10430.84 -10513.465 -10513.465 319.76713 319.76713 28078.131 28078.131 -1238.085 -1238.085 Loop time of 43.9628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.881 | 43.881 | 43.881 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 0.03 Output | 2.2372e-05 | 2.2372e-05 | 2.2372e-05 | 0.0 | 0.00 Modify | 0.06152 | 0.06152 | 0.06152 | 0.0 | 0.14 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221958 ave 221958 max 221958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221958 Ave neighs/atom = 110.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890366854969, Press = 0.52343673772443 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -10430.84 -10430.84 -10513.465 -10513.465 319.76713 319.76713 28078.131 28078.131 -1238.085 -1238.085 168000 -10435.351 -10435.351 -10514.288 -10514.288 305.49429 305.49429 28129.256 28129.256 -4062.7071 -4062.7071 Loop time of 43.9332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.204 hours/ns, 22.762 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.852 | 43.852 | 43.852 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 0.03 Output | 3.0608e-05 | 3.0608e-05 | 3.0608e-05 | 0.0 | 0.00 Modify | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.14 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221632 ave 221632 max 221632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221632 Ave neighs/atom = 110.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906498890728, Press = 0.355302055064858 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -10435.351 -10435.351 -10514.288 -10514.288 305.49429 305.49429 28129.256 28129.256 -4062.7071 -4062.7071 169000 -10430.808 -10430.808 -10512.398 -10512.398 315.76274 315.76274 28098.938 28098.938 -2099.1879 -2099.1879 Loop time of 44.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014762 | 0.014762 | 0.014762 | 0.0 | 0.03 Output | 2.8774e-05 | 2.8774e-05 | 2.8774e-05 | 0.0 | 0.00 Modify | 0.061451 | 0.061451 | 0.061451 | 0.0 | 0.14 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221682 ave 221682 max 221682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221682 Ave neighs/atom = 110.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911726591662, Press = 0.0923291165725594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -10430.808 -10430.808 -10512.398 -10512.398 315.76274 315.76274 28098.938 28098.938 -2099.1879 -2099.1879 170000 -10434.709 -10434.709 -10516.196 -10516.196 315.36484 315.36484 28069.351 28069.351 -1033.3925 -1033.3925 Loop time of 43.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.220 hours/ns, 22.732 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.909 | 43.909 | 43.909 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014805 | 0.014805 | 0.014805 | 0.0 | 0.03 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.061523 | 0.061523 | 0.061523 | 0.0 | 0.14 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221752 ave 221752 max 221752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221752 Ave neighs/atom = 110.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925490469573, Press = -0.0440651165773081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -10434.709 -10434.709 -10516.196 -10516.196 315.36484 315.36484 28069.351 28069.351 -1033.3925 -1033.3925 171000 -10433.747 -10433.747 -10514.155 -10514.155 311.18702 311.18702 28040.063 28040.063 818.35108 818.35108 Loop time of 43.9619 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.88 | 43.88 | 43.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.03 Output | 2.1901e-05 | 2.1901e-05 | 2.1901e-05 | 0.0 | 0.00 Modify | 0.061531 | 0.061531 | 0.061531 | 0.0 | 0.14 Other | | 0.005176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221936 ave 221936 max 221936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221936 Ave neighs/atom = 110.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939439107092, Press = -0.0280170267011863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -10433.747 -10433.747 -10514.155 -10514.155 311.18702 311.18702 28040.063 28040.063 818.35108 818.35108 172000 -10435.978 -10435.978 -10515.013 -10515.013 305.87122 305.87122 28018.195 28018.195 1797.8389 1797.8389 Loop time of 43.954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.751 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.872 | 43.872 | 43.872 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 0.03 Output | 3.0488e-05 | 3.0488e-05 | 3.0488e-05 | 0.0 | 0.00 Modify | 0.061553 | 0.061553 | 0.061553 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221840 ave 221840 max 221840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221840 Ave neighs/atom = 110.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94168811817, Press = 0.0976742649316974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -10435.978 -10435.978 -10515.013 -10515.013 305.87122 305.87122 28018.195 28018.195 1797.8389 1797.8389 173000 -10432.695 -10432.695 -10514.979 -10514.979 318.45052 318.45052 28004.281 28004.281 2681.8428 2681.8428 Loop time of 43.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.189 hours/ns, 22.790 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.798 | 43.798 | 43.798 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 0.03 Output | 3.1239e-05 | 3.1239e-05 | 3.1239e-05 | 0.0 | 0.00 Modify | 0.061516 | 0.061516 | 0.061516 | 0.0 | 0.14 Other | | 0.005201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221954 ave 221954 max 221954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221954 Ave neighs/atom = 110.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941239829422, Press = 0.280852484963852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -10432.695 -10432.695 -10514.979 -10514.979 318.45052 318.45052 28004.281 28004.281 2681.8428 2681.8428 174000 -10436.223 -10436.223 -10517.534 -10517.534 314.68214 314.68214 28002.073 28002.073 2528.3321 2528.3321 Loop time of 43.978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.216 hours/ns, 22.739 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.896 | 43.896 | 43.896 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014732 | 0.014732 | 0.014732 | 0.0 | 0.03 Output | 3.2231e-05 | 3.2231e-05 | 3.2231e-05 | 0.0 | 0.00 Modify | 0.061566 | 0.061566 | 0.061566 | 0.0 | 0.14 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222052 ave 222052 max 222052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222052 Ave neighs/atom = 111.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943492451528, Press = 0.60389776235865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -10436.223 -10436.223 -10517.534 -10517.534 314.68214 314.68214 28002.073 28002.073 2528.3321 2528.3321 175000 -10432.758 -10432.758 -10513.973 -10513.973 314.31123 314.31123 28049.731 28049.731 426.87545 426.87545 Loop time of 44.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.723 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.926 | 43.926 | 43.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.03 Output | 2.2362e-05 | 2.2362e-05 | 2.2362e-05 | 0.0 | 0.00 Modify | 0.061505 | 0.061505 | 0.061505 | 0.0 | 0.14 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222254 ave 222254 max 222254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222254 Ave neighs/atom = 111.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93021472008, Press = 0.638073994386713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -10432.758 -10432.758 -10513.973 -10513.973 314.31123 314.31123 28049.731 28049.731 426.87545 426.87545 176000 -10436.416 -10436.416 -10517.414 -10517.414 313.47023 313.47023 28065.434 28065.434 -819.45046 -819.45046 Loop time of 44.0726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.991 | 43.991 | 43.991 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 0.03 Output | 2.9836e-05 | 2.9836e-05 | 2.9836e-05 | 0.0 | 0.00 Modify | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927514552371, Press = 0.362730828182683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -10436.416 -10436.416 -10517.414 -10517.414 313.47023 313.47023 28065.434 28065.434 -819.45046 -819.45046 177000 -10431.579 -10431.579 -10513.676 -10513.676 317.72555 317.72555 28082.74 28082.74 -1517.0711 -1517.0711 Loop time of 44.0412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.706 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.96 | 43.96 | 43.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.06157 | 0.06157 | 0.06157 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918771843497, Press = 0.252661616134868 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -10431.579 -10431.579 -10513.676 -10513.676 317.72555 317.72555 28082.74 28082.74 -1517.0711 -1517.0711 178000 -10431.652 -10431.652 -10512.505 -10512.505 312.90821 312.90821 28082.359 28082.359 -1334.5085 -1334.5085 Loop time of 43.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.746 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.883 | 43.883 | 43.883 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.03 Output | 2.2092e-05 | 2.2092e-05 | 2.2092e-05 | 0.0 | 0.00 Modify | 0.061519 | 0.061519 | 0.061519 | 0.0 | 0.14 Other | | 0.005201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221600 ave 221600 max 221600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221600 Ave neighs/atom = 110.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917010704044, Press = 0.0898741299923544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -10431.652 -10431.652 -10512.505 -10512.505 312.90821 312.90821 28082.359 28082.359 -1334.5085 -1334.5085 179000 -10437.319 -10437.319 -10516.263 -10516.263 305.52185 305.52185 28075.261 28075.261 -1208.2321 -1208.2321 Loop time of 43.9486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.867 | 43.867 | 43.867 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 0.03 Output | 3.0317e-05 | 3.0317e-05 | 3.0317e-05 | 0.0 | 0.00 Modify | 0.061572 | 0.061572 | 0.061572 | 0.0 | 0.14 Other | | 0.005171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221528 ave 221528 max 221528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221528 Ave neighs/atom = 110.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913743933587, Press = -0.252116897954824 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -10437.319 -10437.319 -10516.263 -10516.263 305.52185 305.52185 28075.261 28075.261 -1208.2321 -1208.2321 180000 -10431.414 -10431.414 -10512.916 -10512.916 315.42112 315.42112 28040.867 28040.867 962.97307 962.97307 Loop time of 44.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.951 | 43.951 | 43.951 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 5.2038e-05 | 5.2038e-05 | 5.2038e-05 | 0.0 | 0.00 Modify | 0.061552 | 0.061552 | 0.061552 | 0.0 | 0.14 Other | | 0.005253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905687947447, Press = -0.200212200487161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -10431.414 -10431.414 -10512.916 -10512.916 315.42112 315.42112 28040.867 28040.867 962.97307 962.97307 181000 -10432.827 -10432.827 -10515.769 -10515.769 320.99392 320.99392 28021.931 28021.931 1719.1477 1719.1477 Loop time of 43.9693 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.888 | 43.888 | 43.888 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 0.03 Output | 2.8834e-05 | 2.8834e-05 | 2.8834e-05 | 0.0 | 0.00 Modify | 0.06155 | 0.06155 | 0.06155 | 0.0 | 0.14 Other | | 0.00519 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221804 ave 221804 max 221804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221804 Ave neighs/atom = 110.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902671323478, Press = 0.040383827495463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -10432.827 -10432.827 -10515.769 -10515.769 320.99392 320.99392 28021.931 28021.931 1719.1477 1719.1477 182000 -10434.115 -10434.115 -10513.146 -10513.146 305.86043 305.86043 28020.752 28020.752 2054.5547 2054.5547 Loop time of 44.1526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.265 hours/ns, 22.649 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.071 | 44.071 | 44.071 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 2.2091e-05 | 2.2091e-05 | 2.2091e-05 | 0.0 | 0.00 Modify | 0.061434 | 0.061434 | 0.061434 | 0.0 | 0.14 Other | | 0.005177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222082 ave 222082 max 222082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222082 Ave neighs/atom = 111.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905416769945, Press = 0.333337130076196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -10434.115 -10434.115 -10513.146 -10513.146 305.86043 305.86043 28020.752 28020.752 2054.5547 2054.5547 183000 -10433.213 -10433.213 -10514.078 -10514.078 312.95427 312.95427 28046.461 28046.461 520.57495 520.57495 Loop time of 43.9519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.87 | 43.87 | 43.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 0.03 Output | 4.9904e-05 | 4.9904e-05 | 4.9904e-05 | 0.0 | 0.00 Modify | 0.061525 | 0.061525 | 0.061525 | 0.0 | 0.14 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221910 ave 221910 max 221910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221910 Ave neighs/atom = 110.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920396931746, Press = 0.406593111372988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -10433.213 -10433.213 -10514.078 -10514.078 312.95427 312.95427 28046.461 28046.461 520.57495 520.57495 184000 -10438.58 -10438.58 -10517.085 -10517.085 303.82287 303.82287 28063.686 28063.686 -692.50291 -692.50291 Loop time of 43.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.729 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.916 | 43.916 | 43.916 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 0.03 Output | 3.0327e-05 | 3.0327e-05 | 3.0327e-05 | 0.0 | 0.00 Modify | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.14 Other | | 0.005237 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221870 ave 221870 max 221870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221870 Ave neighs/atom = 110.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912486975348, Press = 0.419185277387179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -10438.58 -10438.58 -10517.085 -10517.085 303.82287 303.82287 28063.686 28063.686 -692.50291 -692.50291 185000 -10433.92 -10433.92 -10514.627 -10514.627 312.34567 312.34567 28100.488 28100.488 -2406.6114 -2406.6114 Loop time of 44.0639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.982 | 43.982 | 43.982 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.03 Output | 3.3583e-05 | 3.3583e-05 | 3.3583e-05 | 0.0 | 0.00 Modify | 0.061529 | 0.061529 | 0.061529 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221992 ave 221992 max 221992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221992 Ave neighs/atom = 110.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910523755669, Press = 0.266677632442174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -10433.92 -10433.92 -10514.627 -10514.627 312.34567 312.34567 28100.488 28100.488 -2406.6114 -2406.6114 186000 -10433.028 -10433.028 -10514.519 -10514.519 315.37682 315.37682 28112.634 28112.634 -3106.63 -3106.63 Loop time of 44.1178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.036 | 44.036 | 44.036 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 0.03 Output | 2.2733e-05 | 2.2733e-05 | 2.2733e-05 | 0.0 | 0.00 Modify | 0.061506 | 0.061506 | 0.061506 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221808 ave 221808 max 221808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221808 Ave neighs/atom = 110.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89975416216, Press = -0.0517212364533013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -10433.028 -10433.028 -10514.519 -10514.519 315.37682 315.37682 28112.634 28112.634 -3106.63 -3106.63 187000 -10432.452 -10432.452 -10515.57 -10515.57 321.67624 321.67624 28070.728 28070.728 -866.1634 -866.1634 Loop time of 44.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.246 hours/ns, 22.682 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.005 | 44.005 | 44.005 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 3.4515e-05 | 3.4515e-05 | 3.4515e-05 | 0.0 | 0.00 Modify | 0.061512 | 0.061512 | 0.061512 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221672 ave 221672 max 221672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221672 Ave neighs/atom = 110.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893186523294, Press = -0.104640602293733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -10432.452 -10432.452 -10515.57 -10515.57 321.67624 321.67624 28070.728 28070.728 -866.1634 -866.1634 188000 -10433.368 -10433.368 -10513.785 -10513.785 311.22213 311.22213 28043.223 28043.223 736.52215 736.52215 Loop time of 43.9741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.741 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.892 | 43.892 | 43.892 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 0.03 Output | 5.0425e-05 | 5.0425e-05 | 5.0425e-05 | 0.0 | 0.00 Modify | 0.061542 | 0.061542 | 0.061542 | 0.0 | 0.14 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221834 ave 221834 max 221834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221834 Ave neighs/atom = 110.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88623995089, Press = 0.0510418222384135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -10433.368 -10433.368 -10513.785 -10513.785 311.22213 311.22213 28043.223 28043.223 736.52215 736.52215 189000 -10434.752 -10434.752 -10514.106 -10514.106 307.10978 307.10978 28030.993 28030.993 1173.4663 1173.4663 Loop time of 44.0533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.972 | 43.972 | 43.972 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 0.03 Output | 2.8303e-05 | 2.8303e-05 | 2.8303e-05 | 0.0 | 0.00 Modify | 0.061655 | 0.061655 | 0.061655 | 0.0 | 0.14 Other | | 0.005294 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221950 ave 221950 max 221950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221950 Ave neighs/atom = 110.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884874895336, Press = 0.207161618822454 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -10434.752 -10434.752 -10514.106 -10514.106 307.10978 307.10978 28030.993 28030.993 1173.4663 1173.4663 190000 -10433.145 -10433.145 -10513.076 -10513.076 309.34039 309.34039 28035.409 28035.409 1174.6544 1174.6544 Loop time of 44.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.710 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.952 | 43.952 | 43.952 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.03 Output | 4.3332e-05 | 4.3332e-05 | 4.3332e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.14 Other | | 0.005263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221934 ave 221934 max 221934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221934 Ave neighs/atom = 110.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883560148124, Press = 0.322453372031367 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -10433.145 -10433.145 -10513.076 -10513.076 309.34039 309.34039 28035.409 28035.409 1174.6544 1174.6544 191000 -10436.536 -10436.536 -10515.631 -10515.631 306.10506 306.10506 28044.286 28044.286 371.27519 371.27519 Loop time of 44.193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.628 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.111 | 44.111 | 44.111 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.03 Output | 6.9922e-05 | 6.9922e-05 | 6.9922e-05 | 0.0 | 0.00 Modify | 0.061802 | 0.061802 | 0.061802 | 0.0 | 0.14 Other | | 0.005321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221870 ave 221870 max 221870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221870 Ave neighs/atom = 110.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881769352167, Press = 0.409707912966057 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -10436.536 -10436.536 -10515.631 -10515.631 306.10506 306.10506 28044.286 28044.286 371.27519 371.27519 192000 -10432.526 -10432.526 -10514.415 -10514.415 316.92052 316.92052 28074.779 28074.779 -1021.2904 -1021.2904 Loop time of 44.183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.633 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.101 | 44.101 | 44.101 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.03 Output | 3.0949e-05 | 3.0949e-05 | 3.0949e-05 | 0.0 | 0.00 Modify | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.14 Other | | 0.005229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222062 ave 222062 max 222062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222062 Ave neighs/atom = 111.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875472322853, Press = 0.430067508985812 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -10432.526 -10432.526 -10514.415 -10514.415 316.92052 316.92052 28074.779 28074.779 -1021.2904 -1021.2904 193000 -10436.543 -10436.543 -10516.308 -10516.308 308.70012 308.70012 28095.055 28095.055 -2396.9252 -2396.9252 Loop time of 44.082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44 | 44 | 44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.03 Output | 2.684e-05 | 2.684e-05 | 2.684e-05 | 0.0 | 0.00 Modify | 0.061582 | 0.061582 | 0.061582 | 0.0 | 0.14 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221848 ave 221848 max 221848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221848 Ave neighs/atom = 110.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864086043696, Press = 0.281600258056299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -10436.543 -10436.543 -10516.308 -10516.308 308.70012 308.70012 28095.055 28095.055 -2396.9252 -2396.9252 194000 -10432.493 -10432.493 -10515.037 -10515.037 319.45348 319.45348 28097.255 28097.255 -2316.4541 -2316.4541 Loop time of 44.1649 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.268 hours/ns, 22.642 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.083 | 44.083 | 44.083 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.03 Output | 3.5096e-05 | 3.5096e-05 | 3.5096e-05 | 0.0 | 0.00 Modify | 0.061802 | 0.061802 | 0.061802 | 0.0 | 0.14 Other | | 0.005209 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221914 ave 221914 max 221914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221914 Ave neighs/atom = 110.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864779898891, Press = 0.00403483606223827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -10432.493 -10432.493 -10515.037 -10515.037 319.45348 319.45348 28097.255 28097.255 -2316.4541 -2316.4541 195000 -10435.259 -10435.259 -10513.82 -10513.82 304.04179 304.04179 28061.835 28061.835 -342.27487 -342.27487 Loop time of 44.02 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.228 hours/ns, 22.717 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.938 | 43.938 | 43.938 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.03 Output | 4.4985e-05 | 4.4985e-05 | 4.4985e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005238 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221628 ave 221628 max 221628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221628 Ave neighs/atom = 110.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854052900932, Press = 0.0185570205100807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -10435.259 -10435.259 -10513.82 -10513.82 304.04179 304.04179 28061.835 28061.835 -342.27487 -342.27487 196000 -10432.308 -10432.308 -10511.893 -10511.893 308.00205 308.00205 28059.758 28059.758 -109.21638 -109.21638 Loop time of 44.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.051 | 44.051 | 44.051 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.03 Output | 3.0387e-05 | 3.0387e-05 | 3.0387e-05 | 0.0 | 0.00 Modify | 0.061703 | 0.061703 | 0.061703 | 0.0 | 0.14 Other | | 0.005225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221860 ave 221860 max 221860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221860 Ave neighs/atom = 110.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85924059831, Press = 0.120041515573885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -10432.308 -10432.308 -10511.893 -10511.893 308.00205 308.00205 28059.758 28059.758 -109.21638 -109.21638 197000 -10434.335 -10434.335 -10515.078 -10515.078 312.48276 312.48276 28044.59 28044.59 580.68293 580.68293 Loop time of 44.1142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.668 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.032 | 44.032 | 44.032 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.03 Output | 5.7027e-05 | 5.7027e-05 | 5.7027e-05 | 0.0 | 0.00 Modify | 0.061662 | 0.061662 | 0.061662 | 0.0 | 0.14 Other | | 0.005219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221666 ave 221666 max 221666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221666 Ave neighs/atom = 110.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847808391545, Press = 0.191041010886435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -10434.335 -10434.335 -10515.078 -10515.078 312.48276 312.48276 28044.59 28044.59 580.68293 580.68293 198000 -10435.808 -10435.808 -10515.337 -10515.337 307.78681 307.78681 28042.39 28042.39 792.08303 792.08303 Loop time of 44.2402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.953 ns/day, 12.289 hours/ns, 22.604 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.158 | 44.158 | 44.158 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.03 Output | 3.4475e-05 | 3.4475e-05 | 3.4475e-05 | 0.0 | 0.00 Modify | 0.06178 | 0.06178 | 0.06178 | 0.0 | 0.14 Other | | 0.005217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222018 ave 222018 max 222018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222018 Ave neighs/atom = 111.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844753888017, Press = 0.281030690533984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -10435.808 -10435.808 -10515.337 -10515.337 307.78681 307.78681 28042.39 28042.39 792.08303 792.08303 199000 -10431.343 -10431.343 -10514.262 -10514.262 320.90681 320.90681 28055.535 28055.535 70.437812 70.437812 Loop time of 44.1733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.270 hours/ns, 22.638 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.091 | 44.091 | 44.091 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.03 Output | 4.4544e-05 | 4.4544e-05 | 4.4544e-05 | 0.0 | 0.00 Modify | 0.061788 | 0.061788 | 0.061788 | 0.0 | 0.14 Other | | 0.005229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221972 ave 221972 max 221972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221972 Ave neighs/atom = 110.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844968405731, Press = 0.481463918634464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -10431.343 -10431.343 -10514.262 -10514.262 320.90681 320.90681 28055.535 28055.535 70.437812 70.437812 200000 -10435.245 -10435.245 -10514.174 -10514.174 305.46265 305.46265 28082.951 28082.951 -1439.3762 -1439.3762 Loop time of 44.2174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.283 hours/ns, 22.616 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.135 | 44.135 | 44.135 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.03 Output | 4.6678e-05 | 4.6678e-05 | 4.6678e-05 | 0.0 | 0.00 Modify | 0.06181 | 0.06181 | 0.06181 | 0.0 | 0.14 Other | | 0.005248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221812 ave 221812 max 221812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221812 Ave neighs/atom = 110.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859168227908, Press = 0.468666295932392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -10435.245 -10435.245 -10514.174 -10514.174 305.46265 305.46265 28082.951 28082.951 -1439.3762 -1439.3762 201000 -10428.94 -10428.94 -10511.002 -10511.002 317.58645 317.58645 28108.584 28108.584 -2452.715 -2452.715 Loop time of 44.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.262 hours/ns, 22.653 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.062 | 44.062 | 44.062 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.03 Output | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 | 0.0 | 0.00 Modify | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.14 Other | | 0.00527 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221792 ave 221792 max 221792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221792 Ave neighs/atom = 110.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868161261982, Press = 0.199591963180394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -10428.94 -10428.94 -10511.002 -10511.002 317.58645 317.58645 28108.584 28108.584 -2452.715 -2452.715 202000 -10435.263 -10435.263 -10516.234 -10516.234 313.3658 313.3658 28078.435 28078.435 -1436.8582 -1436.8582 Loop time of 44.1185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.666 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.036 | 44.036 | 44.036 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.03 Output | 5.293e-05 | 5.293e-05 | 5.293e-05 | 0.0 | 0.00 Modify | 0.061913 | 0.061913 | 0.061913 | 0.0 | 0.14 Other | | 0.005298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221526 ave 221526 max 221526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221526 Ave neighs/atom = 110.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876314481085, Press = 0.0609305819710716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -10435.263 -10435.263 -10516.234 -10516.234 313.3658 313.3658 28078.435 28078.435 -1436.8582 -1436.8582 203000 -10435.557 -10435.557 -10515.505 -10515.505 309.4045 309.4045 28063.315 28063.315 -508.77064 -508.77064 Loop time of 44.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.999 | 43.999 | 43.999 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.03 Output | 4.1609e-05 | 4.1609e-05 | 4.1609e-05 | 0.0 | 0.00 Modify | 0.061862 | 0.061862 | 0.061862 | 0.0 | 0.14 Other | | 0.005269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221952 ave 221952 max 221952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221952 Ave neighs/atom = 110.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881076918415, Press = 0.0464566578058538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -10435.557 -10435.557 -10515.505 -10515.505 309.4045 309.4045 28063.315 28063.315 -508.77064 -508.77064 204000 -10433.774 -10433.774 -10514.162 -10514.162 311.10751 311.10751 28049.586 28049.586 266.56641 266.56641 Loop time of 44.1445 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.262 hours/ns, 22.653 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.062 | 44.062 | 44.062 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 0.03 Output | 4.0637e-05 | 4.0637e-05 | 4.0637e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.14 Other | | 0.005248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222018 ave 222018 max 222018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222018 Ave neighs/atom = 111.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87845960117, Press = 0.129427427110747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -10433.774 -10433.774 -10514.162 -10514.162 311.10751 311.10751 28049.586 28049.586 266.56641 266.56641 205000 -10432.207 -10432.207 -10512.753 -10512.753 311.72398 311.72398 28050.049 28050.049 532.47561 532.47561 Loop time of 44.2262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.285 hours/ns, 22.611 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.144 | 44.144 | 44.144 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.03 Output | 3.699e-05 | 3.699e-05 | 3.699e-05 | 0.0 | 0.00 Modify | 0.061869 | 0.061869 | 0.061869 | 0.0 | 0.14 Other | | 0.005243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221908 ave 221908 max 221908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221908 Ave neighs/atom = 110.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88065517501, Press = 0.179407011826107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -10432.207 -10432.207 -10512.753 -10512.753 311.72398 311.72398 28050.049 28050.049 532.47561 532.47561 206000 -10432.632 -10432.632 -10513.448 -10513.448 312.76326 312.76326 28056.918 28056.918 79.928647 79.928647 Loop time of 44.1501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.068 | 44.068 | 44.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 0.03 Output | 4.3763e-05 | 4.3763e-05 | 4.3763e-05 | 0.0 | 0.00 Modify | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.14 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221898 ave 221898 max 221898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221898 Ave neighs/atom = 110.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879284314867, Press = 0.148544207108097 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -10432.632 -10432.632 -10513.448 -10513.448 312.76326 312.76326 28056.918 28056.918 79.928647 79.928647 207000 -10432.095 -10432.095 -10514.121 -10514.121 317.44855 317.44855 28057.745 28057.745 -145.24405 -145.24405 Loop time of 44.1032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.021 | 44.021 | 44.021 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.03 Output | 4.275e-05 | 4.275e-05 | 4.275e-05 | 0.0 | 0.00 Modify | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.14 Other | | 0.005271 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221858 ave 221858 max 221858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221858 Ave neighs/atom = 110.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885949113746, Press = 0.0463808141729195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -10432.095 -10432.095 -10514.121 -10514.121 317.44855 317.44855 28057.745 28057.745 -145.24405 -145.24405 208000 -10435.418 -10435.418 -10514.867 -10514.867 307.47532 307.47532 28036.482 28036.482 881.64399 881.64399 Loop time of 44.0916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.248 hours/ns, 22.680 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.01 | 44.01 | 44.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 0.03 Output | 3.8062e-05 | 3.8062e-05 | 3.8062e-05 | 0.0 | 0.00 Modify | 0.06183 | 0.06183 | 0.06183 | 0.0 | 0.14 Other | | 0.005256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221898 ave 221898 max 221898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221898 Ave neighs/atom = 110.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884219914288, Press = 0.111571876184833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -10435.418 -10435.418 -10514.867 -10514.867 307.47532 307.47532 28036.482 28036.482 881.64399 881.64399 209000 -10432.846 -10432.846 -10513.732 -10513.732 313.03964 313.03964 28023.824 28023.824 1797.7372 1797.7372 Loop time of 44.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.266 hours/ns, 22.645 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.077 | 44.077 | 44.077 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 0.03 Output | 4.4755e-05 | 4.4755e-05 | 4.4755e-05 | 0.0 | 0.00 Modify | 0.061828 | 0.061828 | 0.061828 | 0.0 | 0.14 Other | | 0.005266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222020 ave 222020 max 222020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222020 Ave neighs/atom = 111.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873295565843, Press = 0.298013368322461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -10432.846 -10432.846 -10513.732 -10513.732 313.03964 313.03964 28023.824 28023.824 1797.7372 1797.7372 210000 -10432.359 -10432.359 -10515.262 -10515.262 320.84396 320.84396 28042.337 28042.337 799.86487 799.86487 Loop time of 44.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.265 hours/ns, 22.648 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.071 | 44.071 | 44.071 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 0.03 Output | 3.8693e-05 | 3.8693e-05 | 3.8693e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 0.0 | 0.14 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221842 ave 221842 max 221842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221842 Ave neighs/atom = 110.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87108369195, Press = 0.490120562524115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -10432.359 -10432.359 -10515.262 -10515.262 320.84396 320.84396 28042.337 28042.337 799.86487 799.86487 211000 -10433.788 -10433.788 -10514.691 -10514.691 313.10136 313.10136 28075.279 28075.279 -867.73055 -867.73055 Loop time of 44.2237 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.142 | 44.142 | 44.142 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 0.03 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.14 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222044 ave 222044 max 222044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222044 Ave neighs/atom = 111.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875348499783, Press = 0.430696388333486 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -10433.788 -10433.788 -10514.691 -10514.691 313.10136 313.10136 28075.279 28075.279 -867.73055 -867.73055 212000 -10433.683 -10433.683 -10515.603 -10515.603 317.03958 317.03958 28091.471 28091.471 -2110.7342 -2110.7342 Loop time of 44.0508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.236 hours/ns, 22.701 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.969 | 43.969 | 43.969 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.03 Output | 3.8032e-05 | 3.8032e-05 | 3.8032e-05 | 0.0 | 0.00 Modify | 0.061903 | 0.061903 | 0.061903 | 0.0 | 0.14 Other | | 0.005297 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221882 ave 221882 max 221882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221882 Ave neighs/atom = 110.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893848953405, Press = 0.227722395860074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -10433.683 -10433.683 -10515.603 -10515.603 317.03958 317.03958 28091.471 28091.471 -2110.7342 -2110.7342 213000 -10430.353 -10430.353 -10514.022 -10514.022 323.80953 323.80953 28072.368 28072.368 -944.50935 -944.50935 Loop time of 44.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.953 | 43.953 | 43.953 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 0.03 Output | 4.4824e-05 | 4.4824e-05 | 4.4824e-05 | 0.0 | 0.00 Modify | 0.06185 | 0.06185 | 0.06185 | 0.0 | 0.14 Other | | 0.005266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221884 ave 221884 max 221884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221884 Ave neighs/atom = 110.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898665194756, Press = 0.130512303523114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -10430.353 -10430.353 -10514.022 -10514.022 323.80953 323.80953 28072.368 28072.368 -944.50935 -944.50935 214000 -10434.453 -10434.453 -10513.214 -10513.214 304.81062 304.81062 28055.673 28055.673 -100.24638 -100.24638 Loop time of 44.0942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.248 hours/ns, 22.679 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.012 | 44.012 | 44.012 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.03 Output | 4.6077e-05 | 4.6077e-05 | 4.6077e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.14 Other | | 0.005261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221770 ave 221770 max 221770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221770 Ave neighs/atom = 110.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899232502115, Press = 0.109658096693881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -10434.453 -10434.453 -10513.214 -10513.214 304.81062 304.81062 28055.673 28055.673 -100.24638 -100.24638 215000 -10430.593 -10430.593 -10512.838 -10512.838 318.29723 318.29723 28060.47 28060.47 -124.77256 -124.77256 Loop time of 44.097 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.677 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.015 | 44.015 | 44.015 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 0.03 Output | 4.1097e-05 | 4.1097e-05 | 4.1097e-05 | 0.0 | 0.00 Modify | 0.061785 | 0.061785 | 0.061785 | 0.0 | 0.14 Other | | 0.005261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221754 ave 221754 max 221754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221754 Ave neighs/atom = 110.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9011236397, Press = 0.0810565459004397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -10430.593 -10430.593 -10512.838 -10512.838 318.29723 318.29723 28060.47 28060.47 -124.77256 -124.77256 216000 -10435.091 -10435.091 -10514.099 -10514.099 305.77033 305.77033 28049.742 28049.742 169.28326 169.28326 Loop time of 44.1041 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.022 | 44.022 | 44.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014807 | 0.014807 | 0.014807 | 0.0 | 0.03 Output | 3.714e-05 | 3.714e-05 | 3.714e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.14 Other | | 0.005245 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221790 ave 221790 max 221790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221790 Ave neighs/atom = 110.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909030008665, Press = 0.0271640509600378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -10435.091 -10435.091 -10514.099 -10514.099 305.77033 305.77033 28049.742 28049.742 169.28326 169.28326 217000 -10429.98 -10429.98 -10512.783 -10512.783 320.45755 320.45755 28038.786 28038.786 1087.0801 1087.0801 Loop time of 44.0643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.982 | 43.982 | 43.982 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 0.03 Output | 4.3632e-05 | 4.3632e-05 | 4.3632e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.14 Other | | 0.005275 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221882 ave 221882 max 221882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221882 Ave neighs/atom = 110.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918835192508, Press = 0.0447338887974163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -10429.98 -10429.98 -10512.783 -10512.783 320.45755 320.45755 28038.786 28038.786 1087.0801 1087.0801 218000 -10433.458 -10433.458 -10514.698 -10514.698 314.40752 314.40752 28016.753 28016.753 2077.5342 2077.5342 Loop time of 44.1232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.256 hours/ns, 22.664 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.041 | 44.041 | 44.041 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.03 Output | 4.3382e-05 | 4.3382e-05 | 4.3382e-05 | 0.0 | 0.00 Modify | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.14 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221810 ave 221810 max 221810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221810 Ave neighs/atom = 110.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915463647206, Press = 0.168223931778813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -10433.458 -10433.458 -10514.698 -10514.698 314.40752 314.40752 28016.753 28016.753 2077.5342 2077.5342 219000 -10435.723 -10435.723 -10513.069 -10513.069 299.33763 299.33763 28015.382 28015.382 2119.6265 2119.6265 Loop time of 44.1615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.267 hours/ns, 22.644 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.08 | 44.08 | 44.08 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014804 | 0.014804 | 0.014804 | 0.0 | 0.03 Output | 4.0356e-05 | 4.0356e-05 | 4.0356e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.14 Other | | 0.005272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222058 ave 222058 max 222058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222058 Ave neighs/atom = 111.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911526977782, Press = 0.379036727516326 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -10435.723 -10435.723 -10513.069 -10513.069 299.33763 299.33763 28015.382 28015.382 2119.6265 2119.6265 220000 -10431.304 -10431.304 -10512.804 -10512.804 315.41509 315.41509 28058.066 28058.066 -43.48978 -43.48978 Loop time of 44.1635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.268 hours/ns, 22.643 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.081 | 44.081 | 44.081 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.03 Output | 3.9384e-05 | 3.9384e-05 | 3.9384e-05 | 0.0 | 0.00 Modify | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.14 Other | | 0.005254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221836 ave 221836 max 221836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221836 Ave neighs/atom = 110.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903404962063, Press = 0.416455193425098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -10431.304 -10431.304 -10512.804 -10512.804 315.41509 315.41509 28058.066 28058.066 -43.48978 -43.48978 221000 -10434.719 -10434.719 -10514.5 -10514.5 308.76026 308.76026 28065.999 28065.999 -610.85657 -610.85657 Loop time of 44.0802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.998 | 43.998 | 43.998 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.03 Output | 4.5426e-05 | 4.5426e-05 | 4.5426e-05 | 0.0 | 0.00 Modify | 0.06181 | 0.06181 | 0.06181 | 0.0 | 0.14 Other | | 0.005263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221644 ave 221644 max 221644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221644 Ave neighs/atom = 110.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903126783852, Press = 0.241776431662789 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -10434.719 -10434.719 -10514.5 -10514.5 308.76026 308.76026 28065.999 28065.999 -610.85657 -610.85657 222000 -10429.891 -10429.891 -10510.927 -10510.927 313.61807 313.61807 28068.69 28068.69 -346.96787 -346.96787 Loop time of 44.1 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.676 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.018 | 44.018 | 44.018 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.03 Output | 4.1067e-05 | 4.1067e-05 | 4.1067e-05 | 0.0 | 0.00 Modify | 0.061865 | 0.061865 | 0.061865 | 0.0 | 0.14 Other | | 0.005296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221892 ave 221892 max 221892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221892 Ave neighs/atom = 110.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915808490703, Press = 0.129861026587261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -10429.891 -10429.891 -10510.927 -10510.927 313.61807 313.61807 28068.69 28068.69 -346.96787 -346.96787 223000 -10435.721 -10435.721 -10512.427 -10512.427 296.86055 296.86055 28059.591 28059.591 -204.4073 -204.4073 Loop time of 44.1455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.063 | 44.063 | 44.063 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.03 Output | 3.8563e-05 | 3.8563e-05 | 3.8563e-05 | 0.0 | 0.00 Modify | 0.061849 | 0.061849 | 0.061849 | 0.0 | 0.14 Other | | 0.005275 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221728 ave 221728 max 221728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221728 Ave neighs/atom = 110.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923917888558, Press = 0.0871522988243741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -10435.721 -10435.721 -10512.427 -10512.427 296.86055 296.86055 28059.591 28059.591 -204.4073 -204.4073 224000 -10432.183 -10432.183 -10512.815 -10512.815 312.05612 312.05612 28071.863 28071.863 -677.30473 -677.30473 Loop time of 44.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.269 hours/ns, 22.641 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.086 | 44.086 | 44.086 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.03 Output | 4.6287e-05 | 4.6287e-05 | 4.6287e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.14 Other | | 0.005274 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221766 ave 221766 max 221766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221766 Ave neighs/atom = 110.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930456404113, Press = -0.0376532343937548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -10432.183 -10432.183 -10512.815 -10512.815 312.05612 312.05612 28071.863 28071.863 -677.30473 -677.30473 225000 -10439.119 -10439.119 -10519.057 -10519.057 309.36999 309.36999 28048.064 28048.064 -59.062457 -59.062457 Loop time of 44.1496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.068 | 44.068 | 44.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.03 Output | 3.9154e-05 | 3.9154e-05 | 3.9154e-05 | 0.0 | 0.00 Modify | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.14 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221794 ave 221794 max 221794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221794 Ave neighs/atom = 110.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921688368437, Press = -0.184118350778246 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -10439.119 -10439.119 -10519.057 -10519.057 309.36999 309.36999 28048.064 28048.064 -59.062457 -59.062457 226000 -10432.394 -10432.394 -10513.39 -10513.39 313.46353 313.46353 28021.045 28021.045 1977.5778 1977.5778 Loop time of 44.221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.614 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.139 | 44.139 | 44.139 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 0.03 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.14 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222128 ave 222128 max 222128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222128 Ave neighs/atom = 111.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918554601457, Press = -0.0925507087895158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -10432.394 -10432.394 -10513.39 -10513.39 313.46353 313.46353 28021.045 28021.045 1977.5778 1977.5778 227000 -10432.724 -10432.724 -10513.845 -10513.845 313.94825 313.94825 28023.149 28023.149 1841.8299 1841.8299 Loop time of 44.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.280 hours/ns, 22.621 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.126 | 44.126 | 44.126 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 0.03 Output | 3.8352e-05 | 3.8352e-05 | 3.8352e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.14 Other | | 0.005262 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222032 ave 222032 max 222032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222032 Ave neighs/atom = 111.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909740047467, Press = 0.14564669044291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -10432.724 -10432.724 -10513.845 -10513.845 313.94825 313.94825 28023.149 28023.149 1841.8299 1841.8299 228000 -10431.816 -10431.816 -10514.666 -10514.666 320.63846 320.63846 28044.148 28044.148 716.45887 716.45887 Loop time of 44.113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.669 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.031 | 44.031 | 44.031 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.03 Output | 4.4775e-05 | 4.4775e-05 | 4.4775e-05 | 0.0 | 0.00 Modify | 0.061834 | 0.061834 | 0.061834 | 0.0 | 0.14 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221978 ave 221978 max 221978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221978 Ave neighs/atom = 110.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90600061272, Press = 0.201462759630935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -10431.816 -10431.816 -10514.666 -10514.666 320.63846 320.63846 28044.148 28044.148 716.45887 716.45887 229000 -10433.255 -10433.255 -10513.585 -10513.585 310.8834 310.8834 28055.837 28055.837 47.073432 47.073432 Loop time of 44.1174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.035 | 44.035 | 44.035 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.03 Output | 4.5516e-05 | 4.5516e-05 | 4.5516e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.14 Other | | 0.005287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221904 ave 221904 max 221904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221904 Ave neighs/atom = 110.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906819294234, Press = 0.180281466228436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -10433.255 -10433.255 -10513.585 -10513.585 310.8834 310.8834 28055.837 28055.837 47.073432 47.073432 230000 -10433.547 -10433.547 -10514.602 -10514.602 313.69155 313.69155 28054.967 28054.967 147.22621 147.22621 Loop time of 44.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.954 | 43.954 | 43.954 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.03 Output | 4.8721e-05 | 4.8721e-05 | 4.8721e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.14 Other | | 0.005272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221924 ave 221924 max 221924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221924 Ave neighs/atom = 110.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921272651469, Press = 0.122875631570062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -10433.547 -10433.547 -10514.602 -10514.602 313.69155 313.69155 28054.967 28054.967 147.22621 147.22621 231000 -10429.999 -10429.999 -10511.566 -10511.566 315.66988 315.66988 28069.289 28069.289 -416.76086 -416.76086 Loop time of 44.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.678 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.014 | 44.014 | 44.014 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.03 Output | 3.713e-05 | 3.713e-05 | 3.713e-05 | 0.0 | 0.00 Modify | 0.061781 | 0.061781 | 0.061781 | 0.0 | 0.14 Other | | 0.005293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221972 ave 221972 max 221972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221972 Ave neighs/atom = 110.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92478391069, Press = 0.0677407436617958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -10429.999 -10429.999 -10511.566 -10511.566 315.66988 315.66988 28069.289 28069.289 -416.76086 -416.76086 232000 -10433.752 -10433.752 -10514.864 -10514.864 313.91372 313.91372 28063.299 28063.299 -580.70959 -580.70959 Loop time of 44.0618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.695 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.98 | 43.98 | 43.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.03 Output | 4.7239e-05 | 4.7239e-05 | 4.7239e-05 | 0.0 | 0.00 Modify | 0.061783 | 0.061783 | 0.061783 | 0.0 | 0.14 Other | | 0.005256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221748 ave 221748 max 221748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221748 Ave neighs/atom = 110.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940105734492, Press = -0.0231588742321991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -10433.752 -10433.752 -10514.864 -10514.864 313.91372 313.91372 28063.299 28063.299 -580.70959 -580.70959 233000 -10430.79 -10430.79 -10511.823 -10511.823 313.60318 313.60318 28052.325 28052.325 280.98456 280.98456 Loop time of 44.1568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.266 hours/ns, 22.647 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.075 | 44.075 | 44.075 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.03 Output | 4.4524e-05 | 4.4524e-05 | 4.4524e-05 | 0.0 | 0.00 Modify | 0.061839 | 0.061839 | 0.061839 | 0.0 | 0.14 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942119640973, Press = -0.0568018623709956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -10430.79 -10430.79 -10511.823 -10511.823 313.60318 313.60318 28052.325 28052.325 280.98456 280.98456 234000 -10433.459 -10433.459 -10515.445 -10515.445 317.2939 317.2939 28024.466 28024.466 1491.7791 1491.7791 Loop time of 43.9776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.216 hours/ns, 22.739 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.895 | 43.895 | 43.895 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.03 Output | 4.1689e-05 | 4.1689e-05 | 4.1689e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.14 Other | | 0.005294 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221664 ave 221664 max 221664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221664 Ave neighs/atom = 110.832 Neighbor list builds = 0 Dangerous builds = 0 28056.1337900956 LAMMPS calculation completed gerous builds = 0 flag: Temp = 332.90214686976, Press = 0.0908839915898275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -10422.059 -10422.059 -10507.518 -10507.518 330.73665 330.73665 28137.997 28137.997 -3726.8098 -3726.8098 235000 -10423.965 -10423.965 -10508.421 -10508.421 326.85537 326.85537 28099.205 28099.205 -1708.7821 -1708.7821 Loop time of 43.8903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.192 hours/ns, 22.784 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.808 | 43.808 | 43.808 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.03 Output | 3.3653e-05 | 3.3653e-05 | 3.3653e-05 | 0.0 | 0.00 Modify | 0.062033 | 0.062033 | 0.062033 | 0.0 | 0.14 Other | | 0.005466 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221224 ave 221224 max 221224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221224 Ave neighs/atom = 110.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911163423524, Press = 0.200666483585384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -10423.965 -10423.965 -10508.421 -10508.421 326.85537 326.85537 28099.205 28099.205 -1708.7821 -1708.7821 236000 -10422.141 -10422.141 -10509.832 -10509.832 339.37241 339.37241 28077.248 28077.248 -625.18489 -625.18489 Loop time of 43.8985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.194 hours/ns, 22.780 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.816 | 43.816 | 43.816 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 0.03 Output | 3.6819e-05 | 3.6819e-05 | 3.6819e-05 | 0.0 | 0.00 Modify | 0.061988 | 0.061988 | 0.061988 | 0.0 | 0.14 Other | | 0.005459 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221262 ave 221262 max 221262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221262 Ave neighs/atom = 110.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923033836468, Press = 0.23553483365016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -10422.141 -10422.141 -10509.832 -10509.832 339.37241 339.37241 28077.248 28077.248 -625.18489 -625.18489 237000 -10422.838 -10422.838 -10507.849 -10507.849 329.00329 329.00329 28067.835 28067.835 1.3998902 1.3998902 Loop time of 43.882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.189 hours/ns, 22.788 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.8 | 43.8 | 43.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 0.03 Output | 3.726e-05 | 3.726e-05 | 3.726e-05 | 0.0 | 0.00 Modify | 0.061929 | 0.061929 | 0.061929 | 0.0 | 0.14 Other | | 0.005441 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221422 ave 221422 max 221422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221422 Ave neighs/atom = 110.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923592608732, Press = 0.209712921487171 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -10422.838 -10422.838 -10507.849 -10507.849 329.00329 329.00329 28067.835 28067.835 1.3998902 1.3998902 238000 -10417.033 -10417.033 -10505.439 -10505.439 342.1395 342.1395 28068.336 28068.336 492.15339 492.15339 Loop time of 43.8426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.178 hours/ns, 22.809 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.76 | 43.76 | 43.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 0.03 Output | 3.9053e-05 | 3.9053e-05 | 3.9053e-05 | 0.0 | 0.00 Modify | 0.062006 | 0.062006 | 0.062006 | 0.0 | 0.14 Other | | 0.005463 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221422 ave 221422 max 221422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221422 Ave neighs/atom = 110.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930053419482, Press = 0.161367396391088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -10417.033 -10417.033 -10505.439 -10505.439 342.1395 342.1395 28068.336 28068.336 492.15339 492.15339 239000 -10423.035 -10423.035 -10508.152 -10508.152 329.41347 329.41347 28020.786 28020.786 2534.6421 2534.6421 Loop time of 43.7424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.975 ns/day, 12.151 hours/ns, 22.861 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.66 | 43.66 | 43.66 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 0.03 Output | 3.3653e-05 | 3.3653e-05 | 3.3653e-05 | 0.0 | 0.00 Modify | 0.062031 | 0.062031 | 0.062031 | 0.0 | 0.14 Other | | 0.005456 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221366 ave 221366 max 221366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221366 Ave neighs/atom = 110.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944105651657, Press = 0.207543405970254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -10423.035 -10423.035 -10508.152 -10508.152 329.41347 329.41347 28020.786 28020.786 2534.6421 2534.6421 240000 -10419.569 -10419.569 -10508.773 -10508.773 345.23071 345.23071 28007.024 28007.024 3436.2378 3436.2378 Loop time of 43.8211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.972 ns/day, 12.173 hours/ns, 22.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.739 | 43.739 | 43.739 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.03 Output | 3.7781e-05 | 3.7781e-05 | 3.7781e-05 | 0.0 | 0.00 Modify | 0.061967 | 0.061967 | 0.061967 | 0.0 | 0.14 Other | | 0.005465 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221624 ave 221624 max 221624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221624 Ave neighs/atom = 110.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948263120961, Press = 0.11426729205517 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -10419.569 -10419.569 -10508.773 -10508.773 345.23071 345.23071 28007.024 28007.024 3436.2378 3436.2378 241000 -10425.364 -10425.364 -10511.871 -10511.871 334.78769 334.78769 28026.837 28026.837 1903.8327 1903.8327 Loop time of 43.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.195 hours/ns, 22.778 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.819 | 43.819 | 43.819 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 0.03 Output | 3.5116e-05 | 3.5116e-05 | 3.5116e-05 | 0.0 | 0.00 Modify | 0.061949 | 0.061949 | 0.061949 | 0.0 | 0.14 Other | | 0.005456 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221768 ave 221768 max 221768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221768 Ave neighs/atom = 110.884 Neighbor list builds = 0 Dangerous builds = 0 28070.2627287254 LAMMPS calculation completed