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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.2521387954 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_127847080751_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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66167.252 66167.252 2613.0266 2613.0266 1000 -13098.01 -13098.01 -13268.515 -13268.515 329.85292 329.85292 67537.287 67537.287 -684.14983 -684.14983 Loop time of 57.1573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.877 hours/ns, 17.496 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 | 57.006 | 57.006 | 57.006 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.04 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.21 Other | | 0.01061 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13098.01 -13098.01 -13268.515 -13268.515 329.85292 329.85292 67537.287 67537.287 -684.14983 -684.14983 2000 -13115.997 -13115.997 -13275.359 -13275.359 308.29717 308.29717 67450.683 67450.683 -367.25719 -367.25719 Loop time of 63.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.636 hours/ns, 15.750 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 | 63.341 | 63.341 | 63.341 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.03 Output | 5.3159e-05 | 5.3159e-05 | 5.3159e-05 | 0.0 | 0.00 Modify | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309542 ave 309542 max 309542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309542 Ave neighs/atom = 77.3855 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13115.997 -13115.997 -13275.359 -13275.359 308.29717 308.29717 67450.683 67450.683 -367.25719 -367.25719 3000 -13103.79 -13103.79 -13261.847 -13261.847 305.77024 305.77024 67429.746 67429.746 751.5337 751.5337 Loop time of 63.5547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.654 hours/ns, 15.734 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 | 63.405 | 63.405 | 63.405 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.03 Output | 5.2699e-05 | 5.2699e-05 | 5.2699e-05 | 0.0 | 0.00 Modify | 0.11747 | 0.11747 | 0.11747 | 0.0 | 0.18 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309624 ave 309624 max 309624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309624 Ave neighs/atom = 77.406 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13103.79 -13103.79 -13261.847 -13261.847 305.77024 305.77024 67429.746 67429.746 751.5337 751.5337 4000 -13113.018 -13113.018 -13271.11 -13271.11 305.84093 305.84093 67427.6 67427.6 102.02247 102.02247 Loop time of 63.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.584 hours/ns, 15.797 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 | 63.152 | 63.152 | 63.152 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.03 Output | 5.1476e-05 | 5.1476e-05 | 5.1476e-05 | 0.0 | 0.00 Modify | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.19 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309276 ave 309276 max 309276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309276 Ave neighs/atom = 77.319 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13113.018 -13113.018 -13271.11 -13271.11 305.84093 305.84093 67427.6 67427.6 102.02247 102.02247 5000 -13107.987 -13107.987 -13267.709 -13267.709 308.99219 308.99219 67511.884 67511.884 -544.97429 -544.97429 Loop time of 63.4509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 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 | 63.301 | 63.301 | 63.301 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.03 Output | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 | 0.0 | 0.00 Modify | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309494 ave 309494 max 309494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309494 Ave neighs/atom = 77.3735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.133002851337, Press = -186.988478191964 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13107.987 -13107.987 -13267.709 -13267.709 308.99219 308.99219 67511.884 67511.884 -544.97429 -544.97429 6000 -13108.827 -13108.827 -13270.895 -13270.895 313.53185 313.53185 67454.566 67454.566 -80.475161 -80.475161 Loop time of 63.4769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.632 hours/ns, 15.754 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 | 63.323 | 63.323 | 63.323 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.03 Output | 4.274e-05 | 4.274e-05 | 4.274e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309468 ave 309468 max 309468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309468 Ave neighs/atom = 77.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762124794921, Press = 31.0721804589317 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13108.827 -13108.827 -13270.895 -13270.895 313.53185 313.53185 67454.566 67454.566 -80.475161 -80.475161 7000 -13109.975 -13109.975 -13273.11 -13273.11 315.59709 315.59709 67300.236 67300.236 1537.7621 1537.7621 Loop time of 63.529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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 | 63.375 | 63.375 | 63.375 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.03 Output | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309532 ave 309532 max 309532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309532 Ave neighs/atom = 77.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180324407269, Press = -9.31595054451485 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.975 -13109.975 -13273.11 -13273.11 315.59709 315.59709 67300.236 67300.236 1537.7621 1537.7621 8000 -13108.808 -13108.808 -13271.001 -13271.001 313.77342 313.77342 67487.068 67487.068 -508.03815 -508.03815 Loop time of 63.5977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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 | 63.444 | 63.444 | 63.444 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.03 Output | 4.2801e-05 | 4.2801e-05 | 4.2801e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309898 ave 309898 max 309898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309898 Ave neighs/atom = 77.4745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850365845952, Press = -10.6065557978605 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13108.808 -13108.808 -13271.001 -13271.001 313.77342 313.77342 67487.068 67487.068 -508.03815 -508.03815 9000 -13114.435 -13114.435 -13276.51 -13276.51 313.54624 313.54624 67465.516 67465.516 -604.51924 -604.51924 Loop time of 63.4782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 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 | 63.325 | 63.325 | 63.325 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.03 Output | 5.3611e-05 | 5.3611e-05 | 5.3611e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309412 ave 309412 max 309412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309412 Ave neighs/atom = 77.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670546672664, Press = 0.489556817621236 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13114.435 -13114.435 -13276.51 -13276.51 313.54624 313.54624 67465.516 67465.516 -604.51924 -604.51924 10000 -13108.126 -13108.126 -13271.045 -13271.045 315.17969 315.17969 67422.441 67422.441 204.65191 204.65191 Loop time of 63.4908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.636 hours/ns, 15.750 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 | 63.337 | 63.337 | 63.337 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.03 Output | 5.1387e-05 | 5.1387e-05 | 5.1387e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309794 ave 309794 max 309794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309794 Ave neighs/atom = 77.4485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.466849563756, Press = 0.129874919144007 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13108.126 -13108.126 -13271.045 -13271.045 315.17969 315.17969 67422.441 67422.441 204.65191 204.65191 11000 -13109.867 -13109.867 -13273.723 -13273.723 316.99138 316.99138 67422.043 67422.043 98.718587 98.718587 Loop time of 63.4316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 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 | 63.278 | 63.278 | 63.278 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.03 Output | 4.3933e-05 | 4.3933e-05 | 4.3933e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.19 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309544 ave 309544 max 309544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309544 Ave neighs/atom = 77.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.429625051627, Press = -3.78728219639368 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13109.867 -13109.867 -13273.723 -13273.723 316.99138 316.99138 67422.043 67422.043 98.718587 98.718587 12000 -13108.156 -13108.156 -13269.991 -13269.991 313.08003 313.08003 67573.586 67573.586 -1369.7524 -1369.7524 Loop time of 63.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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 | 63.585 | 63.585 | 63.585 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 0.03 Output | 4.3171e-05 | 4.3171e-05 | 4.3171e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309820 ave 309820 max 309820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309820 Ave neighs/atom = 77.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831535213496, Press = -5.81650160049593 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13108.156 -13108.156 -13269.991 -13269.991 313.08003 313.08003 67573.586 67573.586 -1369.7524 -1369.7524 13000 -13108.533 -13108.533 -13271.136 -13271.136 314.56788 314.56788 67492.654 67492.654 -547.59124 -547.59124 Loop time of 63.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 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 | 63.484 | 63.484 | 63.484 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.03 Output | 4.2811e-05 | 4.2811e-05 | 4.2811e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309468 ave 309468 max 309468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309468 Ave neighs/atom = 77.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887095588672, Press = 5.51989924640201 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13108.533 -13108.533 -13271.136 -13271.136 314.56788 314.56788 67492.654 67492.654 -547.59124 -547.59124 14000 -13103.846 -13103.846 -13270.273 -13270.273 321.96385 321.96385 67393.611 67393.611 664.17163 664.17163 Loop time of 63.8188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.727 hours/ns, 15.669 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 | 63.665 | 63.665 | 63.665 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.03 Output | 4.2329e-05 | 4.2329e-05 | 4.2329e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309494 ave 309494 max 309494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309494 Ave neighs/atom = 77.3735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158475609195, Press = -0.784925117220337 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13103.846 -13103.846 -13270.273 -13270.273 321.96385 321.96385 67393.611 67393.611 664.17163 664.17163 15000 -13111.224 -13111.224 -13272.682 -13272.682 312.3508 312.3508 67454.3 67454.3 -225.73009 -225.73009 Loop time of 63.8298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.730 hours/ns, 15.667 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 | 63.676 | 63.676 | 63.676 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.03 Output | 5.2338e-05 | 5.2338e-05 | 5.2338e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309706 ave 309706 max 309706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309706 Ave neighs/atom = 77.4265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.222532463591, Press = -3.11730333702827 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13111.224 -13111.224 -13272.682 -13272.682 312.3508 312.3508 67454.3 67454.3 -225.73009 -225.73009 16000 -13103.856 -13103.856 -13266.842 -13266.842 315.30738 315.30738 67557.141 67557.141 -933.58309 -933.58309 Loop time of 63.6981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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 | 63.544 | 63.544 | 63.544 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.03 Output | 4.3241e-05 | 4.3241e-05 | 4.3241e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309566 ave 309566 max 309566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309566 Ave neighs/atom = 77.3915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350582642594, Press = 0.272820763163306 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.856 -13103.856 -13266.842 -13266.842 315.30738 315.30738 67557.141 67557.141 -933.58309 -933.58309 17000 -13110.596 -13110.596 -13270.692 -13270.692 309.71576 309.71576 67391.032 67391.032 587.64371 587.64371 Loop time of 63.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.761 hours/ns, 15.640 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 | 63.785 | 63.785 | 63.785 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02202 | 0.02202 | 0.02202 | 0.0 | 0.03 Output | 4.0737e-05 | 4.0737e-05 | 4.0737e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309354 ave 309354 max 309354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309354 Ave neighs/atom = 77.3385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402920461851, Press = 3.14846148100289 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13110.596 -13110.596 -13270.692 -13270.692 309.71576 309.71576 67391.032 67391.032 587.64371 587.64371 18000 -13108.226 -13108.226 -13271.186 -13271.186 315.25658 315.25658 67393.442 67393.442 603.95364 603.95364 Loop time of 63.8136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 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 | 63.66 | 63.66 | 63.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.03 Output | 4.0787e-05 | 4.0787e-05 | 4.0787e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309650 ave 309650 max 309650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309650 Ave neighs/atom = 77.4125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390666091882, Press = -1.48920097863393 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13108.226 -13108.226 -13271.186 -13271.186 315.25658 315.25658 67393.442 67393.442 603.95364 603.95364 19000 -13111.486 -13111.486 -13273.044 -13273.044 312.54475 312.54475 67470.547 67470.547 -518.40473 -518.40473 Loop time of 63.872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.742 hours/ns, 15.656 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 | 63.718 | 63.718 | 63.718 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.03 Output | 4.3201e-05 | 4.3201e-05 | 4.3201e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309714 ave 309714 max 309714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309714 Ave neighs/atom = 77.4285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266278262283, Press = -1.11690502514373 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13111.486 -13111.486 -13273.044 -13273.044 312.54475 312.54475 67470.547 67470.547 -518.40473 -518.40473 20000 -13108.826 -13108.826 -13272.443 -13272.443 316.52714 316.52714 67457.213 67457.213 -241.59849 -241.59849 Loop time of 63.8329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 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 | 63.679 | 63.679 | 63.679 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.03 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309592 ave 309592 max 309592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309592 Ave neighs/atom = 77.398 Neighbor list builds = 0 Dangerous builds = 0 67446.5455934037 LAMMPS calculation completed 133 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13091.509 -13091.509 -13260.606 -13260.606 327.13073 327.13073 67472.901 67472.901 525.25836 525.25836 21000 -13086.624 -13086.624 -13259.43 -13259.43 334.30477 334.30477 67527.165 67527.165 43.234503 43.234503 Loop time of 63.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 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 | 63.539 | 63.539 | 63.539 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.03 Output | 3.9534e-05 | 3.9534e-05 | 3.9534e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309216 ave 309216 max 309216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309216 Ave neighs/atom = 77.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711884689524, Press = -1.17987196454818 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13086.624 -13086.624 -13259.43 -13259.43 334.30477 334.30477 67527.165 67527.165 43.234503 43.234503 22000 -13092.51 -13092.51 -13259.73 -13259.73 323.49857 323.49857 67541.063 67541.063 -257.34186 -257.34186 Loop time of 63.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.712 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 | 63.493 | 63.493 | 63.493 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.03 Output | 3.8823e-05 | 3.8823e-05 | 3.8823e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.19 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309094 ave 309094 max 309094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309094 Ave neighs/atom = 77.2735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.681747082734, Press = 0.864318147720545 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13092.51 -13092.51 -13259.73 -13259.73 323.49857 323.49857 67541.063 67541.063 -257.34186 -257.34186 23000 -13084.138 -13084.138 -13259.972 -13259.972 340.16275 340.16275 67457.798 67457.798 834.99759 834.99759 Loop time of 63.6563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.709 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 | 63.503 | 63.503 | 63.503 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.03 Output | 3.8913e-05 | 3.8913e-05 | 3.8913e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.19 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309098 ave 309098 max 309098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309098 Ave neighs/atom = 77.2745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.615572651806, Press = -1.98500235944143 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13084.138 -13084.138 -13259.972 -13259.972 340.16275 340.16275 67457.798 67457.798 834.99759 834.99759 24000 -13090.278 -13090.278 -13260.1 -13260.1 328.53262 328.53262 67695.357 67695.357 -1900.1606 -1900.1606 Loop time of 63.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.645 hours/ns, 15.742 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 | 63.37 | 63.37 | 63.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.03 Output | 3.9875e-05 | 3.9875e-05 | 3.9875e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309312 ave 309312 max 309312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309312 Ave neighs/atom = 77.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.583912697709, Press = 1.71045054358973 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13090.278 -13090.278 -13260.1 -13260.1 328.53262 328.53262 67695.357 67695.357 -1900.1606 -1900.1606 25000 -13087.738 -13087.738 -13259.422 -13259.422 332.13371 332.13371 67458.534 67458.534 808.82678 808.82678 Loop time of 63.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.601 hours/ns, 15.782 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 | 63.209 | 63.209 | 63.209 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.03 Output | 3.8793e-05 | 3.8793e-05 | 3.8793e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308676 ave 308676 max 308676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308676 Ave neighs/atom = 77.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671049331749, Press = -0.143115232890981 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13087.738 -13087.738 -13259.422 -13259.422 332.13371 332.13371 67458.534 67458.534 808.82678 808.82678 26000 -13082.222 -13082.222 -13255.01 -13255.01 334.26868 334.26868 67616.478 67616.478 -600.65911 -600.65911 Loop time of 63.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.593 hours/ns, 15.789 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 | 63.182 | 63.182 | 63.182 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.03 Output | 3.6619e-05 | 3.6619e-05 | 3.6619e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.19 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309282 ave 309282 max 309282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309282 Ave neighs/atom = 77.3205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722646871845, Press = 0.173996649158086 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13082.222 -13082.222 -13255.01 -13255.01 334.26868 334.26868 67616.478 67616.478 -600.65911 -600.65911 27000 -13086.85 -13086.85 -13262.204 -13262.204 339.23444 339.23444 67467.585 67467.585 563.23076 563.23076 Loop time of 63.3069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.585 hours/ns, 15.796 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 | 63.154 | 63.154 | 63.154 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.03 Output | 3.7139e-05 | 3.7139e-05 | 3.7139e-05 | 0.0 | 0.00 Modify | 0.12075 | 0.12075 | 0.12075 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308732 ave 308732 max 308732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308732 Ave neighs/atom = 77.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853867396164, Press = 0.104660709918974 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13086.85 -13086.85 -13262.204 -13262.204 339.23444 339.23444 67467.585 67467.585 563.23076 563.23076 28000 -13087.089 -13087.089 -13261.118 -13261.118 336.67132 336.67132 67625.154 67625.154 -1115.1578 -1115.1578 Loop time of 63.7284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.575 | 63.575 | 63.575 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.03 Output | 4.3201e-05 | 4.3201e-05 | 4.3201e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309258 ave 309258 max 309258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309258 Ave neighs/atom = 77.3145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859758157419, Press = -0.621925782316189 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13087.089 -13087.089 -13261.118 -13261.118 336.67132 336.67132 67625.154 67625.154 -1115.1578 -1115.1578 29000 -13085.025 -13085.025 -13258.846 -13258.846 336.26909 336.26909 67400.778 67400.778 1578.3293 1578.3293 Loop time of 63.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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 | 63.379 | 63.379 | 63.379 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.03 Output | 3.8372e-05 | 3.8372e-05 | 3.8372e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308810 ave 308810 max 308810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308810 Ave neighs/atom = 77.2025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969322754065, Press = 1.71299434522608 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13085.025 -13085.025 -13258.846 -13258.846 336.26909 336.26909 67400.778 67400.778 1578.3293 1578.3293 30000 -13086.805 -13086.805 -13259.901 -13259.901 334.86753 334.86753 67588.555 67588.555 -637.74768 -637.74768 Loop time of 63.6625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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 | 63.509 | 63.509 | 63.509 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.03 Output | 3.8612e-05 | 3.8612e-05 | 3.8612e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309272 ave 309272 max 309272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309272 Ave neighs/atom = 77.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997680549577, Press = -1.09818126391614 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13086.805 -13086.805 -13259.901 -13259.901 334.86753 334.86753 67588.555 67588.555 -637.74768 -637.74768 31000 -13086.625 -13086.625 -13258.312 -13258.312 332.14112 332.14112 67531.993 67531.993 34.224959 34.224959 Loop time of 64.016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 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 | 63.862 | 63.862 | 63.862 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.03 Output | 3.8001e-05 | 3.8001e-05 | 3.8001e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309042 ave 309042 max 309042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309042 Ave neighs/atom = 77.2605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036289703504, Press = 0.742469775666181 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13086.625 -13086.625 -13258.312 -13258.312 332.14112 332.14112 67531.993 67531.993 34.224959 34.224959 32000 -13088.655 -13088.655 -13259.467 -13259.467 330.44743 330.44743 67515.743 67515.743 150.43119 150.43119 Loop time of 63.7944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.721 hours/ns, 15.675 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 | 63.641 | 63.641 | 63.641 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.03 Output | 3.9475e-05 | 3.9475e-05 | 3.9475e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308866 ave 308866 max 308866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308866 Ave neighs/atom = 77.2165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.007304308508, Press = -0.643659690208335 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13088.655 -13088.655 -13259.467 -13259.467 330.44743 330.44743 67515.743 67515.743 150.43119 150.43119 33000 -13086.541 -13086.541 -13256.168 -13256.168 328.15391 328.15391 67586.99 67586.99 -419.1695 -419.1695 Loop time of 63.8986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.750 hours/ns, 15.650 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 | 63.745 | 63.745 | 63.745 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.03 Output | 3.9164e-05 | 3.9164e-05 | 3.9164e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309090 ave 309090 max 309090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309090 Ave neighs/atom = 77.2725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025052614203, Press = 1.51980121998666 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13086.541 -13086.541 -13256.168 -13256.168 328.15391 328.15391 67586.99 67586.99 -419.1695 -419.1695 34000 -13089.459 -13089.459 -13260.958 -13260.958 331.77719 331.77719 67453.039 67453.039 761.80894 761.80894 Loop time of 63.4728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 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 | 63.32 | 63.32 | 63.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.03 Output | 4.0406e-05 | 4.0406e-05 | 4.0406e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308850 ave 308850 max 308850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308850 Ave neighs/atom = 77.2125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080551309362, Press = -0.843916222968791 Generated 0 of 0 mixed pair_coeff terms fromle Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13150.788 -13150.788 -13293.494 -13293.494 276.07505 276.07505 67301.796 67301.796 -235.76966 -235.76966 35000 -13150.267 -13150.267 -13293.936 -13293.936 277.93826 277.93826 67280.876 67280.876 -33.075493 -33.075493 Loop time of 63.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.859 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 | 62.902 | 62.902 | 62.902 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.03 Output | 4.1307e-05 | 4.1307e-05 | 4.1307e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310482 ave 310482 max 310482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310482 Ave neighs/atom = 77.6205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.685584942382, Press = -0.573036185292841 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13150.267 -13150.267 -13293.936 -13293.936 277.93826 277.93826 67280.876 67280.876 -33.075493 -33.075493 36000 -13147.557 -13147.557 -13292.354 -13292.354 280.1185 280.1185 67267.724 67267.724 215.76174 215.76174 Loop time of 63.1264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.535 hours/ns, 15.841 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 | 62.973 | 62.973 | 62.973 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.03 Output | 4.1888e-05 | 4.1888e-05 | 4.1888e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.19 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310478 ave 310478 max 310478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310478 Ave neighs/atom = 77.6195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.682444718224, Press = -0.566620527665379 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13147.557 -13147.557 -13292.354 -13292.354 280.1185 280.1185 67267.724 67267.724 215.76174 215.76174 37000 -13150.785 -13150.785 -13292.417 -13292.417 273.9983 273.9983 67223.684 67223.684 658.44752 658.44752 Loop time of 63.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 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 | 63.391 | 63.391 | 63.391 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.03 Output | 4.1859e-05 | 4.1859e-05 | 4.1859e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.19 Other | | 0.01057 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310456 ave 310456 max 310456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310456 Ave neighs/atom = 77.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714763918445, Press = -0.494728816516306 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13150.785 -13150.785 -13292.417 -13292.417 273.9983 273.9983 67223.684 67223.684 658.44752 658.44752 38000 -13152.945 -13152.945 -13293.132 -13293.132 271.20183 271.20183 67209.43 67209.43 716.13547 716.13547 Loop time of 63.236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.566 hours/ns, 15.814 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 | 63.082 | 63.082 | 63.082 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.03 Output | 7.2957e-05 | 7.2957e-05 | 7.2957e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.19 Other | | 0.01049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310594 ave 310594 max 310594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310594 Ave neighs/atom = 77.6485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.716335782508, Press = -0.21613631575188 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13152.945 -13152.945 -13293.132 -13293.132 271.20183 271.20183 67209.43 67209.43 716.13547 716.13547 39000 -13151.261 -13151.261 -13294.941 -13294.941 277.95846 277.95846 67241.561 67241.561 283.23853 283.23853 Loop time of 63.4594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.628 hours/ns, 15.758 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 | 63.305 | 63.305 | 63.305 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.03 Output | 4.1709e-05 | 4.1709e-05 | 4.1709e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310532 ave 310532 max 310532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310532 Ave neighs/atom = 77.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.74327074876, Press = 0.0954993789279226 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13151.261 -13151.261 -13294.941 -13294.941 277.95846 277.95846 67241.561 67241.561 283.23853 283.23853 40000 -13153.423 -13153.423 -13293.047 -13293.047 270.11206 270.11206 67241.19 67241.19 364.74252 364.74252 Loop time of 63.4828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.634 hours/ns, 15.752 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 | 63.329 | 63.329 | 63.329 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.03 Output | 4.2199e-05 | 4.2199e-05 | 4.2199e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310482 ave 310482 max 310482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310482 Ave neighs/atom = 77.6205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.740812507305, Press = 0.318519889892163 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13153.423 -13153.423 -13293.047 -13293.047 270.11206 270.11206 67241.19 67241.19 364.74252 364.74252 41000 -13156.392 -13156.392 -13294.949 -13294.949 268.04713 268.04713 67206.175 67206.175 592.78895 592.78895 Loop time of 63.4683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.630 hours/ns, 15.756 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 | 63.314 | 63.314 | 63.314 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.03 Output | 4.2249e-05 | 4.2249e-05 | 4.2249e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310404 ave 310404 max 310404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310404 Ave neighs/atom = 77.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.751385526514, Press = 0.23142048123117 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13156.392 -13156.392 -13294.949 -13294.949 268.04713 268.04713 67206.175 67206.175 592.78895 592.78895 42000 -13150.536 -13150.536 -13293.127 -13293.127 275.85209 275.85209 67264.89 67264.89 104.39835 104.39835 Loop time of 63.6069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.669 hours/ns, 15.722 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 | 63.452 | 63.452 | 63.452 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.03 Output | 4.1589e-05 | 4.1589e-05 | 4.1589e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310496 ave 310496 max 310496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310496 Ave neighs/atom = 77.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.720146532358, Press = 0.286392174263075 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13150.536 -13150.536 -13293.127 -13293.127 275.85209 275.85209 67264.89 67264.89 104.39835 104.39835 43000 -13154.46 -13154.46 -13292.9 -13292.9 267.8207 267.8207 67196.42 67196.42 840.40293 840.40293 Loop time of 63.5607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.656 hours/ns, 15.733 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 | 63.406 | 63.406 | 63.406 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.03 Output | 4.2249e-05 | 4.2249e-05 | 4.2249e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.19 Other | | 0.01055 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310400 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.708225238583, Press = 0.684144357083808 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13154.46 -13154.46 -13292.9 -13292.9 267.8207 267.8207 67196.42 67196.42 840.40293 840.40293 44000 -13151.302 -13151.302 -13292.842 -13292.842 273.81837 273.81837 67211.82 67211.82 755.29153 755.29153 Loop time of 63.4776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.754 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 | 63.324 | 63.324 | 63.324 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.03 Output | 4.3031e-05 | 4.3031e-05 | 4.3031e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310432 ave 310432 max 310432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310432 Ave neighs/atom = 77.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.716209581872, Press = 1.04112382110321 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13151.302 -13151.302 -13292.842 -13292.842 273.81837 273.81837 67211.82 67211.82 755.29153 755.29153 45000 -13154.401 -13154.401 -13296.096 -13296.096 274.11847 274.11847 67257.837 67257.837 -14.961898 -14.961898 Loop time of 63.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.629 hours/ns, 15.757 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 | 63.31 | 63.31 | 63.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.03 Output | 4.3662e-05 | 4.3662e-05 | 4.3662e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.6395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.721093485933, Press = 1.07167055350582 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13154.401 -13154.401 -13296.096 -13296.096 274.11847 274.11847 67257.837 67257.837 -14.961898 -14.961898 46000 -13154.189 -13154.189 -13293.731 -13293.731 269.95253 269.95253 67280.969 67280.969 -186.57039 -186.57039 Loop time of 63.419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.616 hours/ns, 15.768 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 | 63.265 | 63.265 | 63.265 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.03 Output | 4.0035e-05 | 4.0035e-05 | 4.0035e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310494 ave 310494 max 310494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310494 Ave neighs/atom = 77.6235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.724663091756, Press = 0.639253510005093 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13154.189 -13154.189 -13293.731 -13293.731 269.95253 269.95253 67280.969 67280.969 -186.57039 -186.57039 47000 -13151.322 -13151.322 -13293.435 -13293.435 274.92599 274.92599 67296.545 67296.545 -273.75575 -273.75575 Loop time of 63.2844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.579 hours/ns, 15.802 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 | 63.131 | 63.131 | 63.131 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.03 Output | 4.2379e-05 | 4.2379e-05 | 4.2379e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.19 Other | | 0.01055 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310380 ave 310380 max 310380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310380 Ave neighs/atom = 77.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694022553064, Press = 0.373852965070739 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13151.322 -13151.322 -13293.435 -13293.435 274.92599 274.92599 67296.545 67296.545 -273.75575 -273.75575 48000 -13154.485 -13154.485 -13293.365 -13293.365 268.67224 268.67224 67270.661 67270.661 -41.803556 -41.803556 Loop time of 63.2579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.572 hours/ns, 15.808 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 | 63.104 | 63.104 | 63.104 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.03 Output | 4.1748e-05 | 4.1748e-05 | 4.1748e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.19 Other | | 0.01048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310438 ave 310438 max 310438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310438 Ave neighs/atom = 77.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.678927124221, Press = 0.244851140218262 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13154.485 -13154.485 -13293.365 -13293.365 268.67224 268.67224 67270.661 67270.661 -41.803556 -41.803556 49000 -13149.288 -13149.288 -13291.025 -13291.025 274.20051 274.20051 67269.385 67269.385 204.19255 204.19255 Loop time of 63.3088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.586 hours/ns, 15.796 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 | 63.155 | 63.155 | 63.155 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.03 Output | 4.0707e-05 | 4.0707e-05 | 4.0707e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.6175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.687334998419, Press = 0.0431778157576756 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13149.288 -13149.288 -13291.025 -13291.025 274.20051 274.20051 67269.385 67269.385 204.19255 204.19255 50000 -13153.355 -13153.355 -13293.592 -13293.592 271.29875 271.29875 67202.363 67202.363 770.98419 770.98419 Loop time of 63.2653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 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 | 63.112 | 63.112 | 63.112 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.03 Output | 4.0827e-05 | 4.0827e-05 | 4.0827e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.19 Other | | 0.01048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310444 ave 310444 max 310444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310444 Ave neighs/atom = 77.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.716310984771, Press = 0.0109481416161132 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13153.355 -13153.355 -13293.592 -13293.592 271.29875 271.29875 67202.363 67202.363 770.98419 770.98419 51000 -13151.769 -13151.769 -13292.556 -13292.556 272.36227 272.36227 67162.146 67162.146 1325.7741 1325.7741 Loop time of 63.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.594 hours/ns, 15.789 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 | 63.183 | 63.183 | 63.183 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.03 Output | 4.1748e-05 | 4.1748e-05 | 4.1748e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310500 ave 310500 max 310500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310500 Ave neighs/atom = 77.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728230742991, Press = 0.235115120763969 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13151.769 -13151.769 -13292.556 -13292.556 272.36227 272.36227 67162.146 67162.146 1325.7741 1325.7741 52000 -13155.485 -13155.485 -13293.206 -13293.206 266.43101 266.43101 67153.421 67153.421 1331.808 1331.808 Loop time of 63.4469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.624 hours/ns, 15.761 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 | 63.293 | 63.293 | 63.293 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 0.03 Output | 4.1598e-05 | 4.1598e-05 | 4.1598e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310466 ave 310466 max 310466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310466 Ave neighs/atom = 77.6165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.738725119695, Press = 0.553757192068971 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13155.485 -13155.485 -13293.206 -13293.206 266.43101 266.43101 67153.421 67153.421 1331.808 1331.808 53000 -13151.777 -13151.777 -13293.124 -13293.124 273.44604 273.44604 67243.17 67243.17 337.36479 337.36479 Loop time of 63.5234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.645 hours/ns, 15.742 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 | 63.369 | 63.369 | 63.369 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.03 Output | 4.1648e-05 | 4.1648e-05 | 4.1648e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310546 ave 310546 max 310546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310546 Ave neighs/atom = 77.6365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.742434973129, Press = 0.47938619045476 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13151.777 -13151.777 -13293.124 -13293.124 273.44604 273.44604 67243.17 67243.17 337.36479 337.36479 54000 -13153.203 -13153.203 -13292.268 -13292.268 269.03056 269.03056 67264.677 67264.677 160.43654 160.43654 Loop time of 63.5371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 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 | 63.383 | 63.383 | 63.383 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.03 Output | 4.273e-05 | 4.273e-05 | 4.273e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310484 ave 310484 max 310484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310484 Ave neighs/atom = 77.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760529494143, Press = 0.277083618120993 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13153.203 -13153.203 -13292.268 -13292.268 269.03056 269.03056 67264.677 67264.677 160.43654 160.43654 55000 -13148.043 -13148.043 -13290.44 -13290.44 275.47817 275.47817 67298.678 67298.678 -14.658701 -14.658701 Loop time of 63.6703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.686 hours/ns, 15.706 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 | 63.516 | 63.516 | 63.516 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.03 Output | 4.5014e-05 | 4.5014e-05 | 4.5014e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310516 ave 310516 max 310516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310516 Ave neighs/atom = 77.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761496837637, Press = 0.240410912255538 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13148.043 -13148.043 -13290.44 -13290.44 275.47817 275.47817 67298.678 67298.678 -14.658701 -14.658701 56000 -13152.484 -13152.484 -13293.745 -13293.745 273.27824 273.27824 67267.004 67267.004 62.143765 62.143765 Loop time of 63.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 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 | 63.457 | 63.457 | 63.457 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.03 Output | 4.1859e-05 | 4.1859e-05 | 4.1859e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310424 ave 310424 max 310424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310424 Ave neighs/atom = 77.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771769890551, Press = 0.328419085630466 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13152.484 -13152.484 -13293.745 -13293.745 273.27824 273.27824 67267.004 67267.004 62.143765 62.143765 57000 -13150.165 -13150.165 -13289.461 -13289.461 269.47791 269.47791 67277.692 67277.692 205.72687 205.72687 Loop time of 63.4408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.622 hours/ns, 15.763 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 | 63.286 | 63.286 | 63.286 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.03 Output | 4.1628e-05 | 4.1628e-05 | 4.1628e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310514 ave 310514 max 310514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310514 Ave neighs/atom = 77.6285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78139212761, Press = 0.394088267924427 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13150.165 -13150.165 -13289.461 -13289.461 269.47791 269.47791 67277.692 67277.692 205.72687 205.72687 58000 -13152.658 -13152.658 -13293.904 -13293.904 273.25003 273.25003 67263.173 67263.173 76.81355 76.81355 Loop time of 63.47 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 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 | 63.316 | 63.316 | 63.316 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.03 Output | 4.3642e-05 | 4.3642e-05 | 4.3642e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310486 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.6215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764683488619, Press = 0.610817468490498 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13152.658 -13152.658 -13293.904 -13293.904 273.25003 273.25003 67263.173 67263.173 76.81355 76.81355 59000 -13150.079 -13150.079 -13291.738 -13291.738 274.04896 274.04896 67278.303 67278.303 69.736194 69.736194 Loop time of 63.5908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.726 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 | 63.436 | 63.436 | 63.436 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.03 Output | 4.2349e-05 | 4.2349e-05 | 4.2349e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.19 Other | | 0.01056 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310604 ave 310604 max 310604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310604 Ave neighs/atom = 77.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745816195484, Press = 0.699521353490724 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13150.079 -13150.079 -13291.738 -13291.738 274.04896 274.04896 67278.303 67278.303 69.736194 69.736194 60000 -13155.474 -13155.474 -13294.04 -13294.04 268.06459 268.06459 67297.791 67297.791 -295.49175 -295.49175 Loop time of 63.5322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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 | 63.378 | 63.378 | 63.378 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.03 Output | 4.295e-05 | 4.295e-05 | 4.295e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.19 Other | | 0.01049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310438 ave 310438 max 310438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310438 Ave neighs/atom = 77.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.741876128165, Press = 0.825618278718872 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13155.474 -13155.474 -13294.04 -13294.04 268.06459 268.06459 67297.791 67297.791 -295.49175 -295.49175 61000 -13153.755 -13153.755 -13295.658 -13295.658 274.52176 274.52176 67328.912 67328.912 -738.94165 -738.94165 Loop time of 63.5442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 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 | 63.39 | 63.39 | 63.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.03 Output | 4.0766e-05 | 4.0766e-05 | 4.0766e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310456 ave 310456 max 310456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310456 Ave neighs/atom = 77.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760554833697, Press = 0.426138221252915 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13153.755 -13153.755 -13295.658 -13295.658 274.52176 274.52176 67328.912 67328.912 -738.94165 -738.94165 62000 -13147.223 -13147.223 -13291.081 -13291.081 278.3022 278.3022 67338.803 67338.803 -498.61464 -498.61464 Loop time of 63.5301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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 | 63.376 | 63.376 | 63.376 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.03 Output | 4.1488e-05 | 4.1488e-05 | 4.1488e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.19 Other | | 0.01049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.6175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786299096954, Press = 0.0239306912436597 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13147.223 -13147.223 -13291.081 -13291.081 278.3022 278.3022 67338.803 67338.803 -498.61464 -498.61464 63000 -13153.6 -13153.6 -13294.796 -13294.796 273.15244 273.15244 67297.27 67297.27 -365.69266 -365.69266 Loop time of 63.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.539 | 63.539 | 63.539 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.03 Output | 4.3041e-05 | 4.3041e-05 | 4.3041e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.19 Other | | 0.01056 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310308 ave 310308 max 310308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310308 Ave neighs/atom = 77.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817671553526, Press = -0.0180218905092513 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13153.6 -13153.6 -13294.796 -13294.796 273.15244 273.15244 67297.27 67297.27 -365.69266 -365.69266 64000 -13149.226 -13149.226 -13292.992 -13292.992 278.12533 278.12533 67299.911 67299.911 -205.50212 -205.50212 Loop time of 63.59 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.726 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 | 63.436 | 63.436 | 63.436 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.03 Output | 4.1789e-05 | 4.1789e-05 | 4.1789e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310446 ave 310446 max 310446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310446 Ave neighs/atom = 77.6115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.837509817868, Press = -0.0501633576657029 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13149.226 -13149.226 -13292.992 -13292.992 278.12533 278.12533 67299.911 67299.911 -205.50212 -205.50212 65000 -13151.62 -13151.62 -13293.779 -13293.779 275.01617 275.01617 67306.273 67306.273 -354.59666 -354.59666 Loop time of 63.4142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.615 hours/ns, 15.769 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 | 63.26 | 63.26 | 63.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.03 Output | 4.1117e-05 | 4.1117e-05 | 4.1117e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310574 ave 310574 max 310574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310574 Ave neighs/atom = 77.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826233669519, Press = 0.0209030414178972 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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 allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13151.62 -13151.62 -13293.779 -13293.779 275.01617 275.01617 67306.273 67306.273 -354.59666 -354.59666 66000 -13157.66 -13157.66 -13294.532 -13294.532 264.78754 264.78754 67294.957 67294.957 -419.25947 -419.25947 Loop time of 63.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.736 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 | 63.395 | 63.395 | 63.395 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.03 Output | 4.5095e-05 | 4.5095e-05 | 4.5095e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.19 Other | | 0.01047 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310526 ave 310526 max 310526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310526 Ave neighs/atom = 77.6315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815694953141, Press = -0.222893179266741 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13157.66 -13157.66 -13294.532 -13294.532 264.78754 264.78754 67294.957 67294.957 -419.25947 -419.25947 67000 -13150.641 -13150.641 -13293.093 -13293.093 275.58299 275.58299 67316.856 67316.856 -404.10698 -404.10698 Loop time of 63.5548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.654 hours/ns, 15.734 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 | 63.4 | 63.4 | 63.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.03 Output | 4.1698e-05 | 4.1698e-05 | 4.1698e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.19 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310484 ave 310484 max 310484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310484 Ave neighs/atom = 77.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808973670737, Press = -0.490927416826375 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13150.641 -13150.641 -13293.093 -13293.093 275.58299 275.58299 67316.856 67316.856 -404.10698 -404.10698 68000 -13152.074 -13152.074 -13291.641 -13291.641 270.00193 270.00193 67274.79 67274.79 94.201916 94.201916 Loop time of 63.6428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.713 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 | 63.488 | 63.488 | 63.488 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.03 Output | 4.0777e-05 | 4.0777e-05 | 4.0777e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.19 Other | | 0.01047 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.6175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81619681031, Press = -0.584172916082851 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13152.074 -13152.074 -13291.641 -13291.641 270.00193 270.00193 67274.79 67274.79 94.201916 94.201916 69000 -13147.671 -13147.671 -13292.852 -13292.852 280.86183 280.86183 67283.929 67283.929 -8.5846741 -8.5846741 Loop time of 63.6112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 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 | 63.456 | 63.456 | 63.456 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.03 Output | 7.1565e-05 | 7.1565e-05 | 7.1565e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.19 Other | | 0.01048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310328 ave 310328 max 310328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310328 Ave neighs/atom = 77.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818819288748, Press = -0.304807610998923 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13147.671 -13147.671 -13292.852 -13292.852 280.86183 280.86183 67283.929 67283.929 -8.5846741 -8.5846741 70000 -13151.349 -13151.349 -13291.539 -13291.539 271.20581 271.20581 67257.824 67257.824 301.74978 301.74978 Loop time of 63.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.669 hours/ns, 15.721 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 | 63.453 | 63.453 | 63.453 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.03 Output | 4.0696e-05 | 4.0696e-05 | 4.0696e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.19 Other | | 0.01047 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310496 ave 310496 max 310496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310496 Ave neighs/atom = 77.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8320353331, Press = -0.121233912648383 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13151.349 -13151.349 -13291.539 -13291.539 271.20581 271.20581 67257.824 67257.824 301.74978 301.74978 71000 -13150.777 -13150.777 -13293.615 -13293.615 276.33113 276.33113 67279.09 67279.09 -43.989142 -43.989142 Loop time of 63.6626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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 | 63.508 | 63.508 | 63.508 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.03 Output | 4.208e-05 | 4.208e-05 | 4.208e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310430 ave 310430 max 310430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310430 Ave neighs/atom = 77.6075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817256213298, Press = -0.0535632308999191 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13150.777 -13150.777 -13293.615 -13293.615 276.33113 276.33113 67279.09 67279.09 -43.989142 -43.989142 72000 -13157.601 -13157.601 -13295.96 -13295.96 267.66557 267.66557 67228 67228 327.52749 327.52749 Loop time of 63.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.672 hours/ns, 15.718 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 | 63.466 | 63.466 | 63.466 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.03 Output | 4.2049e-05 | 4.2049e-05 | 4.2049e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.19 Other | | 0.01048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310326 ave 310326 max 310326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310326 Ave neighs/atom = 77.5815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806392312935, Press = -0.0544669293428087 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13157.601 -13157.601 -13295.96 -13295.96 267.66557 267.66557 67228 67228 327.52749 327.52749 73000 -13153.206 -13153.206 -13292.907 -13292.907 270.26093 270.26093 67209.597 67209.597 777.42049 777.42049 Loop time of 63.451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 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 | 63.297 | 63.297 | 63.297 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.03 Output | 4.4424e-05 | 4.4424e-05 | 4.4424e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310684 ave 310684 max 310684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310684 Ave neighs/atom = 77.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804563508394, Press = 0.0596991414708401 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13153.206 -13153.206 -13292.907 -13292.907 270.26093 270.26093 67209.597 67209.597 777.42049 777.42049 74000 -13148.377 -13148.377 -13292.296 -13292.296 278.42094 278.42094 67242.64 67242.64 502.90209 502.90209 Loop time of 63.5955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.665 hours/ns, 15.724 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 | 63.441 | 63.441 | 63.441 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.03 Output | 4.5365e-05 | 4.5365e-05 | 4.5365e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.19 Other | | 0.01047 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310488 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842075346807, Press = 0.0844908647797551 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13148.377 -13148.377 -13292.296 -13292.296 278.42094 278.42094 67242.64 67242.64 502.90209 502.90209 75000 -13149.085 -13149.085 -13291.065 -13291.065 274.6705 274.6705 67220.636 67220.636 798.64534 798.64534 Loop time of 63.4331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 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 | 63.279 | 63.279 | 63.279 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.03 Output | 4.5576e-05 | 4.5576e-05 | 4.5576e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310600 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854354731763, Press = 0.116876468732596 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13149.085 -13149.085 -13291.065 -13291.065 274.6705 274.6705 67220.636 67220.636 798.64534 798.64534 76000 -13152.967 -13152.967 -13294.013 -13294.013 272.86398 272.86398 67166.276 67166.276 1161.7104 1161.7104 Loop time of 63.6622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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 | 63.508 | 63.508 | 63.508 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.03 Output | 4.5004e-05 | 4.5004e-05 | 4.5004e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310550 ave 310550 max 310550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310550 Ave neighs/atom = 77.6375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861977199826, Press = 0.182487525544558 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13152.967 -13152.967 -13294.013 -13294.013 272.86398 272.86398 67166.276 67166.276 1161.7104 1161.7104 77000 -13156.52 -13156.52 -13296.731 -13296.731 271.24783 271.24783 67152.076 67152.076 1176.7357 1176.7357 Loop time of 63.4772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.754 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 | 63.323 | 63.323 | 63.323 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.03 Output | 4.5225e-05 | 4.5225e-05 | 4.5225e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.19 Other | | 0.01048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310678 ave 310678 max 310678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310678 Ave neighs/atom = 77.6695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859940921402, Press = 0.285267391839629 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13156.52 -13156.52 -13296.731 -13296.731 271.24783 271.24783 67152.076 67152.076 1176.7357 1176.7357 78000 -13150.28 -13150.28 -13291.524 -13291.524 273.24555 273.24555 67231.648 67231.648 589.5183 589.5183 Loop time of 63.6133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 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 | 63.459 | 63.459 | 63.459 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.03 Output | 4.4915e-05 | 4.4915e-05 | 4.4915e-05 | 0.0 | 0.00 Modify | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310704 ave 310704 max 310704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310704 Ave neighs/atom = 77.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845843647738, Press = 0.294011511288452 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13150.28 -13150.28 -13291.524 -13291.524 273.24555 273.24555 67231.648 67231.648 589.5183 589.5183 79000 -13152.504 -13152.504 -13294.7 -13294.7 275.08816 275.08816 67244.58 67244.58 252.57229 252.57229 Loop time of 63.567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.657 hours/ns, 15.731 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 | 63.413 | 63.413 | 63.413 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021671 | 0.021671 | 0.021671 | 0.0 | 0.03 Output | 4.6698e-05 | 4.6698e-05 | 4.6698e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.19 Other | | 0.01047 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310498 ave 310498 max 310498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310498 Ave neighs/atom = 77.6245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870315936901, Press = 0.142783756705096 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13152.504 -13152.504 -13294.7 -13294.7 275.08816 275.08816 67244.58 67244.58 252.57229 252.57229 80000 -13149.243 -13149.243 -13292.141 -13292.141 276.44549 276.44549 67268.12 67268.12 231.69882 231.69882 Loop time of 63.6242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.673 hours/ns, 15.717 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 | 63.47 | 63.47 | 63.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.03 Output | 3.8212e-05 | 3.8212e-05 | 3.8212e-05 | 0.0 | 0.00 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310510 ave 310510 max 310510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310510 Ave neighs/atom = 77.6275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878896136883, Press = 0.0924459992373865 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13149.243 -13149.243 -13292.141 -13292.141 276.44549 276.44549 67268.12 67268.12 231.69882 231.69882 81000 -13156.884 -13156.884 -13296.175 -13296.175 269.46739 269.46739 67215.962 67215.962 488.90276 488.90276 Loop time of 63.466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.629 hours/ns, 15.756 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 | 63.312 | 63.312 | 63.312 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.03 Output | 4.3783e-05 | 4.3783e-05 | 4.3783e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.19 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310488 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862028115365, Press = 0.134187823919354 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13156.884 -13156.884 -13296.175 -13296.175 269.46739 269.46739 67215.962 67215.962 488.90276 488.90276 82000 -13149.024 -13149.024 -13292.07 -13292.07 276.73306 276.73306 67217.123 67217.123 814.32162 814.32162 Loop time of 63.5801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.661 hours/ns, 15.728 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 | 63.426 | 63.426 | 63.426 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.03 Output | 4.5025e-05 | 4.5025e-05 | 4.5025e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860778012446, Press = 0.238462039567328 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13149.024 -13149.024 -13292.07 -13292.07 276.73306 276.73306 67217.123 67217.123 814.32162 814.32162 83000 -13154.699 -13154.699 -13293.828 -13293.828 269.15502 269.15502 67199.705 67199.705 742.15972 742.15972 Loop time of 63.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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 | 63.442 | 63.442 | 63.442 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.03 Output | 4.3061e-05 | 4.3061e-05 | 4.3061e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.19 Other | | 0.01048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310526 ave 310526 max 310526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310526 Ave neighs/atom = 77.6315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880870035688, Press = 0.435202590842015 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13154.699 -13154.699 -13293.828 -13293.828 269.15502 269.15502 67199.705 67199.705 742.15972 742.15972 84000 -13152.483 -13152.483 -13291.952 -13291.952 269.81294 269.81294 67258.188 67258.188 234.95407 234.95407 Loop time of 63.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.624 hours/ns, 15.761 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 | 63.293 | 63.293 | 63.293 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.03 Output | 4.4313e-05 | 4.4313e-05 | 4.4313e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.19 Other | | 0.01049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310574 ave 310574 max 310574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310574 Ave neighs/atom = 77.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886062672528, Press = 0.467170285258514 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13152.483 -13152.483 -13291.952 -13291.952 269.81294 269.81294 67258.188 67258.188 234.95407 234.95407 85000 -13154.316 -13154.316 -13293.981 -13293.981 270.19217 270.19217 67286.486 67286.486 -206.81093 -206.81093 Loop time of 63.4874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.635 hours/ns, 15.751 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 | 63.333 | 63.333 | 63.333 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 0.03 Output | 4.4414e-05 | 4.4414e-05 | 4.4414e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.19 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310418 ave 310418 max 310418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310418 Ave neighs/atom = 77.6045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869858801647, Press = 0.35262035262301 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13154.316 -13154.316 -13293.981 -13293.981 270.19217 270.19217 67286.486 67286.486 -206.81093 -206.81093 86000 -13149.664 -13149.664 -13293.682 -13293.682 278.61304 278.61304 67305.811 67305.811 -337.31054 -337.31054 Loop time of 63.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.617 hours/ns, 15.768 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 | 63.266 | 63.266 | 63.266 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 0.03 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310576 ave 310576 max 310576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310576 Ave neighs/atom = 77.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864251484776, Press = 0.160261374901944 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13149.664 -13149.664 -13293.682 -13293.682 278.61304 278.61304 67305.811 67305.811 -337.31054 -337.31054 87000 -13158.035 -13158.035 -13296.929 -13296.929 268.69993 268.69993 67258.053 67258.053 -121.85724 -121.85724 Loop time of 63.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.644 hours/ns, 15.743 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 | 63.366 | 63.366 | 63.366 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.03 Output | 4.216e-05 | 4.216e-05 | 4.216e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310536 ave 310536 max 310536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310536 Ave neighs/atom = 77.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853829578493, Press = 0.0741354941986276 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13158.035 -13158.035 -13296.929 -13296.929 268.69993 268.69993 67258.053 67258.053 -121.85724 -121.85724 88000 -13152.98 -13152.98 -13291.783 -13291.783 268.52478 268.52478 67278.958 67278.958 -15.591568 -15.591568 Loop time of 63.6011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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 | 63.447 | 63.447 | 63.447 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.03 Output | 4.5105e-05 | 4.5105e-05 | 4.5105e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310532 ave 310532 max 310532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310532 Ave neighs/atom = 77.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85347595758, Press = 0.0472981909129563 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13152.98 -13152.98 -13291.783 -13291.783 268.52478 268.52478 67278.958 67278.958 -15.591568 -15.591568 89000 -13145.772 -13145.772 -13290.782 -13290.782 280.5313 280.5313 67345.107 67345.107 -566.22073 -566.22073 Loop time of 63.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 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 | 63.5 | 63.5 | 63.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.03 Output | 5.2399e-05 | 5.2399e-05 | 5.2399e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310500 ave 310500 max 310500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310500 Ave neighs/atom = 77.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866194156771, Press = 0.0267943137467029 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13145.772 -13145.772 -13290.782 -13290.782 280.5313 280.5313 67345.107 67345.107 -566.22073 -566.22073 90000 -13153.301 -13153.301 -13295.593 -13295.593 275.27358 275.27358 67330.193 67330.193 -797.04293 -797.04293 Loop time of 63.4586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.627 hours/ns, 15.758 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 | 63.305 | 63.305 | 63.305 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.03 Output | 5.0936e-05 | 5.0936e-05 | 5.0936e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310158 ave 310158 max 310158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310158 Ave neighs/atom = 77.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879463966875, Press = -0.150769655115948 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13153.301 -13153.301 -13295.593 -13295.593 275.27358 275.27358 67330.193 67330.193 -797.04293 -797.04293 91000 -13153.269 -13153.269 -13292.05 -13292.05 268.48026 268.48026 67335.86 67335.86 -624.47771 -624.47771 Loop time of 63.6183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.672 hours/ns, 15.719 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 | 63.464 | 63.464 | 63.464 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.03 Output | 4.4343e-05 | 4.4343e-05 | 4.4343e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310338 ave 310338 max 310338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310338 Ave neighs/atom = 77.5845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863969486979, Press = -0.301486138230525 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13153.269 -13153.269 -13292.05 -13292.05 268.48026 268.48026 67335.86 67335.86 -624.47771 -624.47771 92000 -13155.454 -13155.454 -13295.779 -13295.779 271.46844 271.46844 67295.256 67295.256 -428.68654 -428.68654 Loop time of 63.6041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.45 | 63.45 | 63.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.03 Output | 4.3051e-05 | 4.3051e-05 | 4.3051e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310394 ave 310394 max 310394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310394 Ave neighs/atom = 77.5985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864488308218, Press = -0.325480522652559 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13155.454 -13155.454 -13295.779 -13295.779 271.46844 271.46844 67295.256 67295.256 -428.68654 -428.68654 93000 -13154.124 -13154.124 -13292.37 -13292.37 267.44614 267.44614 67261.235 67261.235 216.11477 216.11477 Loop time of 63.8732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.743 hours/ns, 15.656 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 | 63.719 | 63.719 | 63.719 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.03 Output | 4.4553e-05 | 4.4553e-05 | 4.4553e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310508 ave 310508 max 310508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310508 Ave neighs/atom = 77.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865833252196, Press = -0.338704540630365 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13154.124 -13154.124 -13292.37 -13292.37 267.44614 267.44614 67261.235 67261.235 216.11477 216.11477 94000 -13152.065 -13152.065 -13292.477 -13292.477 271.6359 271.6359 67274.563 67274.563 10.089824 10.089824 Loop time of 63.6527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.710 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 | 63.499 | 63.499 | 63.499 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.03 Output | 4.271e-05 | 4.271e-05 | 4.271e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310542 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 77.6355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883400083882, Press = -0.308674945022269 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13152.065 -13152.065 -13292.477 -13292.477 271.6359 271.6359 67274.563 67274.563 10.089824 10.089824 95000 -13152.561 -13152.561 -13292.201 -13292.201 270.14312 270.14312 67233.692 67233.692 545.0737 545.0737 Loop time of 63.6038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.45 | 63.45 | 63.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.03 Output | 4.5476e-05 | 4.5476e-05 | 4.5476e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310430 ave 310430 max 310430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310430 Ave neighs/atom = 77.6075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896765539016, Press = -0.20712433127305 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13152.561 -13152.561 -13292.201 -13292.201 270.14312 270.14312 67233.692 67233.692 545.0737 545.0737 96000 -13151.919 -13151.919 -13294.384 -13294.384 275.60799 275.60799 67221.785 67221.785 531.19839 531.19839 Loop time of 63.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.725 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 | 63.438 | 63.438 | 63.438 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.03 Output | 4.3492e-05 | 4.3492e-05 | 4.3492e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310542 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 77.6355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899451876003, Press = -0.233581558443852 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13151.919 -13151.919 -13294.384 -13294.384 275.60799 275.60799 67221.785 67221.785 531.19839 531.19839 97000 -13151.393 -13151.393 -13293.146 -13293.146 274.23136 274.23136 67131.652 67131.652 1615.0084 1615.0084 Loop time of 63.6494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.711 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 | 63.495 | 63.495 | 63.495 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.03 Output | 4.2931e-05 | 4.2931e-05 | 4.2931e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310552 ave 310552 max 310552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310552 Ave neighs/atom = 77.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89341468196, Press = -0.242098956586907 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13151.393 -13151.393 -13293.146 -13293.146 274.23136 274.23136 67131.652 67131.652 1615.0084 1615.0084 98000 -13149.932 -13149.932 -13293.318 -13293.318 277.38977 277.38977 67173.928 67173.928 1157.0218 1157.0218 Loop time of 63.6471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.712 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 | 63.493 | 63.493 | 63.493 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.03 Output | 4.0886e-05 | 4.0886e-05 | 4.0886e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310672 ave 310672 max 310672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310672 Ave neighs/atom = 77.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887639374168, Press = -0.10494493213545 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13149.932 -13149.932 -13293.318 -13293.318 277.38977 277.38977 67173.928 67173.928 1157.0218 1157.0218 99000 -13154.592 -13154.592 -13294.492 -13294.492 270.64501 270.64501 67208.039 67208.039 688.64964 688.64964 Loop time of 63.4186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.616 hours/ns, 15.768 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 | 63.264 | 63.264 | 63.264 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.03 Output | 4.1718e-05 | 4.1718e-05 | 4.1718e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310598 ave 310598 max 310598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310598 Ave neighs/atom = 77.6495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875927287174, Press = 0.138960029745706 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13154.592 -13154.592 -13294.492 -13294.492 270.64501 270.64501 67208.039 67208.039 688.64964 688.64964 100000 -13150.01 -13150.01 -13291.616 -13291.616 273.94756 273.94756 67233.025 67233.025 582.2438 582.2438 Loop time of 63.7099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.696 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 | 63.556 | 63.556 | 63.556 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.03 Output | 4.1218e-05 | 4.1218e-05 | 4.1218e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310532 ave 310532 max 310532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310532 Ave neighs/atom = 77.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862784756783, Press = 0.167079511921947 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13150.01 -13150.01 -13291.616 -13291.616 273.94756 273.94756 67233.025 67233.025 582.2438 582.2438 101000 -13154.515 -13154.515 -13293.069 -13293.069 268.04143 268.04143 67227.745 67227.745 533.43861 533.43861 Loop time of 63.591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.725 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 | 63.437 | 63.437 | 63.437 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.03 Output | 4.1388e-05 | 4.1388e-05 | 4.1388e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310452 ave 310452 max 310452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310452 Ave neighs/atom = 77.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865441247423, Press = 0.275783013714947 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13154.515 -13154.515 -13293.069 -13293.069 268.04143 268.04143 67227.745 67227.745 533.43861 533.43861 102000 -13152.561 -13152.561 -13294.083 -13294.083 273.78511 273.78511 67255.899 67255.899 197.07397 197.07397 Loop time of 63.7133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.695 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 | 63.559 | 63.559 | 63.559 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.03 Output | 4.3993e-05 | 4.3993e-05 | 4.3993e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85012633316, Press = 0.531590356410352 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13152.561 -13152.561 -13294.083 -13294.083 273.78511 273.78511 67255.899 67255.899 197.07397 197.07397 103000 -13153.307 -13153.307 -13292.356 -13292.356 268.99895 268.99895 67302.591 67302.591 -269.79248 -269.79248 Loop time of 63.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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 | 63.375 | 63.375 | 63.375 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.03 Output | 4.4013e-05 | 4.4013e-05 | 4.4013e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310434 ave 310434 max 310434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310434 Ave neighs/atom = 77.6085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854896199762, Press = 0.547923447534207 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13153.307 -13153.307 -13292.356 -13292.356 268.99895 268.99895 67302.591 67302.591 -269.79248 -269.79248 104000 -13151.111 -13151.111 -13294.829 -13294.829 278.03193 278.03193 67310.346 67310.346 -485.00923 -485.00923 Loop time of 63.408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.613 hours/ns, 15.771 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 | 63.254 | 63.254 | 63.254 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.03 Output | 4.3161e-05 | 4.3161e-05 | 4.3161e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310354 ave 310354 max 310354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310354 Ave neighs/atom = 77.5885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855137094316, Press = 0.187935710975139 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13151.111 -13151.111 -13294.829 -13294.829 278.03193 278.03193 67310.346 67310.346 -485.00923 -485.00923 105000 -13156.092 -13156.092 -13294.764 -13294.764 268.27105 268.27105 67276.101 67276.101 -206.98095 -206.98095 Loop time of 63.7418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.706 hours/ns, 15.688 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 | 63.587 | 63.587 | 63.587 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.03 Output | 5.1657e-05 | 5.1657e-05 | 5.1657e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310482 ave 310482 max 310482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310482 Ave neighs/atom = 77.6205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850103478603, Press = 0.175519081068517 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13156.092 -13156.092 -13294.764 -13294.764 268.27105 268.27105 67276.101 67276.101 -206.98095 -206.98095 106000 -13155.63 -13155.63 -13295.48 -13295.48 270.55051 270.55051 67300.424 67300.424 -405.94926 -405.94926 Loop time of 63.5542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 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 | 63.401 | 63.401 | 63.401 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.03 Output | 4.5686e-05 | 4.5686e-05 | 4.5686e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310520 ave 310520 max 310520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310520 Ave neighs/atom = 77.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844142248092, Press = 0.23749811746239 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13155.63 -13155.63 -13295.48 -13295.48 270.55051 270.55051 67300.424 67300.424 -405.94926 -405.94926 107000 -13148.741 -13148.741 -13292.95 -13292.95 278.98271 278.98271 67369.274 67369.274 -1039.3469 -1039.3469 Loop time of 63.706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.552 | 63.552 | 63.552 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.03 Output | 4.4273e-05 | 4.4273e-05 | 4.4273e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310566 ave 310566 max 310566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310566 Ave neighs/atom = 77.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850267972666, Press = 0.264918805358087 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13148.741 -13148.741 -13292.95 -13292.95 278.98271 278.98271 67369.274 67369.274 -1039.3469 -1039.3469 108000 -13153.104 -13153.104 -13292.61 -13292.61 269.88411 269.88411 67423.98 67423.98 -1673.6635 -1673.6635 Loop time of 63.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.719 hours/ns, 15.677 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 | 63.632 | 63.632 | 63.632 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.03 Output | 4.2069e-05 | 4.2069e-05 | 4.2069e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310430 ave 310430 max 310430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310430 Ave neighs/atom = 77.6075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85452294189, Press = 0.24347684316526 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13153.104 -13153.104 -13292.61 -13292.61 269.88411 269.88411 67423.98 67423.98 -1673.6635 -1673.6635 109000 -13148.332 -13148.332 -13291.144 -13291.144 276.27977 276.27977 67363.559 67363.559 -753.45414 -753.45414 Loop time of 63.7794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.716 hours/ns, 15.679 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 | 63.625 | 63.625 | 63.625 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.03 Output | 4.3782e-05 | 4.3782e-05 | 4.3782e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310448 ave 310448 max 310448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310448 Ave neighs/atom = 77.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87057104813, Press = 0.0476697219069737 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13148.332 -13148.332 -13291.144 -13291.144 276.27977 276.27977 67363.559 67363.559 -753.45414 -753.45414 110000 -13151.667 -13151.667 -13294.248 -13294.248 275.83184 275.83184 67304.752 67304.752 -403.86024 -403.86024 Loop time of 63.5899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.726 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 | 63.435 | 63.435 | 63.435 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.03 Output | 4.256e-05 | 4.256e-05 | 4.256e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310402 ave 310402 max 310402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310402 Ave neighs/atom = 77.6005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865368321386, Press = -0.00602552562668328 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13151.667 -13151.667 -13294.248 -13294.248 275.83184 275.83184 67304.752 67304.752 -403.86024 -403.86024 111000 -13150.056 -13150.056 -13293.237 -13293.237 276.99292 276.99292 67316.468 67316.468 -423.43668 -423.43668 Loop time of 63.6345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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 | 63.481 | 63.481 | 63.481 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.03 Output | 4.275e-05 | 4.275e-05 | 4.275e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86307316652, Press = -0.0616114616957824 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13150.056 -13150.056 -13293.237 -13293.237 276.99292 276.99292 67316.468 67316.468 -423.43668 -423.43668 112000 -13153.54 -13153.54 -13296.823 -13296.823 277.19032 277.19032 67299.471 67299.471 -472.44336 -472.44336 Loop time of 63.6226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.673 hours/ns, 15.718 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 | 63.469 | 63.469 | 63.469 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 0.03 Output | 4.4614e-05 | 4.4614e-05 | 4.4614e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.6395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856677930474, Press = -0.0795760942288143 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13153.54 -13153.54 -13296.823 -13296.823 277.19032 277.19032 67299.471 67299.471 -472.44336 -472.44336 113000 -13151.957 -13151.957 -13294.892 -13294.892 276.51751 276.51751 67270.955 67270.955 -75.821811 -75.821811 Loop time of 63.4245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.618 hours/ns, 15.767 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 | 63.272 | 63.272 | 63.272 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.03 Output | 4.1599e-05 | 4.1599e-05 | 4.1599e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.19 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310588 ave 310588 max 310588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310588 Ave neighs/atom = 77.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86027440341, Press = -0.260177165162744 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13151.957 -13151.957 -13294.892 -13294.892 276.51751 276.51751 67270.955 67270.955 -75.821811 -75.821811 114000 -13149.324 -13149.324 -13293.243 -13293.243 278.41998 278.41998 67230.907 67230.907 561.39223 561.39223 Loop time of 63.192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.553 hours/ns, 15.825 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 | 63.039 | 63.039 | 63.039 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.03 Output | 4.1118e-05 | 4.1118e-05 | 4.1118e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310518 ave 310518 max 310518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310518 Ave neighs/atom = 77.6295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87099788723, Press = -0.175129659263509 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13149.324 -13149.324 -13293.243 -13293.243 278.41998 278.41998 67230.907 67230.907 561.39223 561.39223 115000 -13154.341 -13154.341 -13294.158 -13294.158 270.48621 270.48621 67199.074 67199.074 748.27085 748.27085 Loop time of 63.2824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.578 hours/ns, 15.802 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 | 63.129 | 63.129 | 63.129 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 0.03 Output | 4.0446e-05 | 4.0446e-05 | 4.0446e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310536 ave 310536 max 310536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310536 Ave neighs/atom = 77.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886977389708, Press = -0.0962101821202056 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13154.341 -13154.341 -13294.158 -13294.158 270.48621 270.48621 67199.074 67199.074 748.27085 748.27085 116000 -13151.863 -13151.863 -13291.891 -13291.891 270.89423 270.89423 67209.682 67209.682 807.78328 807.78328 Loop time of 63.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 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 | 63.39 | 63.39 | 63.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.03 Output | 3.7801e-05 | 3.7801e-05 | 3.7801e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310642 ave 310642 max 310642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310642 Ave neighs/atom = 77.6605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891716350358, Press = 0.0480971465584745 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13151.863 -13151.863 -13291.891 -13291.891 270.89423 270.89423 67209.682 67209.682 807.78328 807.78328 117000 -13151.9 -13151.9 -13293.799 -13293.799 274.51244 274.51244 67227.248 67227.248 520.44408 520.44408 Loop time of 63.7647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 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 | 63.611 | 63.611 | 63.611 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.03 Output | 3.8322e-05 | 3.8322e-05 | 3.8322e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310520 ave 310520 max 310520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310520 Ave neighs/atom = 77.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893224311944, Press = 0.0884463094489047 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13151.9 -13151.9 -13293.799 -13293.799 274.51244 274.51244 67227.248 67227.248 520.44408 520.44408 118000 -13154.751 -13154.751 -13295.765 -13295.765 272.80001 272.80001 67240.504 67240.504 247.87995 247.87995 Loop time of 63.8563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.738 hours/ns, 15.660 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 | 63.702 | 63.702 | 63.702 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.03 Output | 3.9976e-05 | 3.9976e-05 | 3.9976e-05 | 0.0 | 0.00 Modify | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310566 ave 310566 max 310566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310566 Ave neighs/atom = 77.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896318064067, Press = 0.0934144012025096 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13154.751 -13154.751 -13295.765 -13295.765 272.80001 272.80001 67240.504 67240.504 247.87995 247.87995 119000 -13151.533 -13151.533 -13292.274 -13292.274 272.27329 272.27329 67242.541 67242.541 406.69687 406.69687 Loop time of 63.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.717 hours/ns, 15.678 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 | 63.628 | 63.628 | 63.628 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.03 Output | 3.9405e-05 | 3.9405e-05 | 3.9405e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310628 ave 310628 max 310628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310628 Ave neighs/atom = 77.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898773168607, Press = 0.11166839547816 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13151.533 -13151.533 -13292.274 -13292.274 272.27329 272.27329 67242.541 67242.541 406.69687 406.69687 120000 -13154.099 -13154.099 -13295.491 -13295.491 273.53104 273.53104 67236.607 67236.607 289.77926 289.77926 Loop time of 63.7691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.682 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 | 63.615 | 63.615 | 63.615 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.03 Output | 4.221e-05 | 4.221e-05 | 4.221e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310554 ave 310554 max 310554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310554 Ave neighs/atom = 77.6385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90618607377, Press = 0.20486117242685 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13154.099 -13154.099 -13295.491 -13295.491 273.53104 273.53104 67236.607 67236.607 289.77926 289.77926 121000 -13153.095 -13153.095 -13295.477 -13295.477 275.44714 275.44714 67249.492 67249.492 172.01451 172.01451 Loop time of 63.4796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 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 | 63.326 | 63.326 | 63.326 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.03 Output | 3.9695e-05 | 3.9695e-05 | 3.9695e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.19 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310628 ave 310628 max 310628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310628 Ave neighs/atom = 77.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904766262088, Press = 0.429601705442075 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13153.095 -13153.095 -13295.477 -13295.477 275.44714 275.44714 67249.492 67249.492 172.01451 172.01451 122000 -13150.287 -13150.287 -13290.278 -13290.278 270.82286 270.82286 67304.359 67304.359 -127.62407 -127.62407 Loop time of 63.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.600 hours/ns, 15.783 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 | 63.206 | 63.206 | 63.206 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.03 Output | 4.0336e-05 | 4.0336e-05 | 4.0336e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.19 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310694 ave 310694 max 310694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310694 Ave neighs/atom = 77.6735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909328232232, Press = 0.345887760042436 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13150.287 -13150.287 -13290.278 -13290.278 270.82286 270.82286 67304.359 67304.359 -127.62407 -127.62407 123000 -13153.662 -13153.662 -13292.016 -13292.016 267.65388 267.65388 67291.612 67291.612 -148.81434 -148.81434 Loop time of 63.3132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.587 hours/ns, 15.795 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 | 63.16 | 63.16 | 63.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.03 Output | 3.8362e-05 | 3.8362e-05 | 3.8362e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310436 ave 310436 max 310436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310436 Ave neighs/atom = 77.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896591291587, Press = 0.267610662672405 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13153.662 -13153.662 -13292.016 -13292.016 267.65388 267.65388 67291.612 67291.612 -148.81434 -148.81434 124000 -13154.408 -13154.408 -13295.142 -13295.142 272.25787 272.25787 67302.594 67302.594 -484.03201 -484.03201 Loop time of 63.4721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 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 | 63.319 | 63.319 | 63.319 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.03 Output | 6.9781e-05 | 6.9781e-05 | 6.9781e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.19 Other | | 0.01028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310488 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893569632607, Press = 0.1391842897145 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13154.408 -13154.408 -13295.142 -13295.142 272.25787 272.25787 67302.594 67302.594 -484.03201 -484.03201 125000 -13148.385 -13148.385 -13290.31 -13290.31 274.56331 274.56331 67322.929 67322.929 -357.85476 -357.85476 Loop time of 63.4438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.623 hours/ns, 15.762 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 | 63.291 | 63.291 | 63.291 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.03 Output | 3.9253e-05 | 3.9253e-05 | 3.9253e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889185998715, Press = 0.0748032989330822 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13148.385 -13148.385 -13290.31 -13290.31 274.56331 274.56331 67322.929 67322.929 -357.85476 -357.85476 126000 -13153.13 -13153.13 -13292.744 -13292.744 270.09405 270.09405 67338.755 67338.755 -702.55401 -702.55401 Loop time of 63.4205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.617 hours/ns, 15.768 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 | 63.267 | 63.267 | 63.267 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.03 Output | 4.0156e-05 | 4.0156e-05 | 4.0156e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.19 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310348 ave 310348 max 310348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310348 Ave neighs/atom = 77.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902484364771, Press = 0.0431047281959452 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13153.13 -13153.13 -13292.744 -13292.744 270.09405 270.09405 67338.755 67338.755 -702.55401 -702.55401 127000 -13149.305 -13149.305 -13292.557 -13292.557 277.13057 277.13057 67427.086 67427.086 -1670.9201 -1670.9201 Loop time of 63.4654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.629 hours/ns, 15.757 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 | 63.312 | 63.312 | 63.312 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.03 Output | 4.296e-05 | 4.296e-05 | 4.296e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310336 ave 310336 max 310336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310336 Ave neighs/atom = 77.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905278467989, Press = -0.0250990819686415 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13149.305 -13149.305 -13292.557 -13292.557 277.13057 277.13057 67427.086 67427.086 -1670.9201 -1670.9201 128000 -13151.343 -13151.343 -13293.892 -13293.892 275.77109 275.77109 67349.664 67349.664 -910.6289 -910.6289 Loop time of 63.5474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.652 hours/ns, 15.736 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 | 63.393 | 63.393 | 63.393 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.03 Output | 4.0896e-05 | 4.0896e-05 | 4.0896e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310268 ave 310268 max 310268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310268 Ave neighs/atom = 77.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900799682782, Press = -0.113990224847257 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13151.343 -13151.343 -13293.892 -13293.892 275.77109 275.77109 67349.664 67349.664 -910.6289 -910.6289 129000 -13153.463 -13153.463 -13295.017 -13295.017 273.84582 273.84582 67300.256 67300.256 -434.66901 -434.66901 Loop time of 63.6861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.691 hours/ns, 15.702 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 | 63.532 | 63.532 | 63.532 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.03 Output | 3.9464e-05 | 3.9464e-05 | 3.9464e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310326 ave 310326 max 310326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310326 Ave neighs/atom = 77.5815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897734680112, Press = -0.097265135663841 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13153.463 -13153.463 -13295.017 -13295.017 273.84582 273.84582 67300.256 67300.256 -434.66901 -434.66901 130000 -13150.299 -13150.299 -13292.122 -13292.122 274.36483 274.36483 67278.2 67278.2 68.845847 68.845847 Loop time of 63.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.749 hours/ns, 15.650 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 | 63.742 | 63.742 | 63.742 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.03 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310482 ave 310482 max 310482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310482 Ave neighs/atom = 77.6205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891913394987, Press = -0.151497254486458 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13150.299 -13150.299 -13292.122 -13292.122 274.36483 274.36483 67278.2 67278.2 68.845847 68.845847 131000 -13147.027 -13147.027 -13291.481 -13291.481 279.45718 279.45718 67288.121 67288.121 86.714279 86.714279 Loop time of 63.7094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.696 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 | 63.555 | 63.555 | 63.555 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.03 Output | 4.0216e-05 | 4.0216e-05 | 4.0216e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310440 ave 310440 max 310440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310440 Ave neighs/atom = 77.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893614072327, Press = -0.0789239370686621 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13147.027 -13147.027 -13291.481 -13291.481 279.45718 279.45718 67288.121 67288.121 86.714279 86.714279 132000 -13156.336 -13156.336 -13293.578 -13293.578 265.50371 265.50371 67205.112 67205.112 794.21621 794.21621 Loop time of 64.0818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.800 hours/ns, 15.605 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 | 63.927 | 63.927 | 63.927 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.03 Output | 3.7531e-05 | 3.7531e-05 | 3.7531e-05 | 0.0 | 0.00 Modify | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310446 ave 310446 max 310446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310446 Ave neighs/atom = 77.6115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89856105392, Press = -0.0357973695072033 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13156.336 -13156.336 -13293.578 -13293.578 265.50371 265.50371 67205.112 67205.112 794.21621 794.21621 133000 -13152.224 -13152.224 -13292.657 -13292.657 271.67653 271.67653 67173.087 67173.087 1214.1661 1214.1661 Loop time of 64.2108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.836 hours/ns, 15.574 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 | 64.056 | 64.056 | 64.056 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.03 Output | 3.8512e-05 | 3.8512e-05 | 3.8512e-05 | 0.0 | 0.00 Modify | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310734 ave 310734 max 310734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310734 Ave neighs/atom = 77.6835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896200785692, Press = 0.0387336252863927 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13152.224 -13152.224 -13292.657 -13292.657 271.67653 271.67653 67173.087 67173.087 1214.1661 1214.1661 134000 -13151.317 -13151.317 -13294.477 -13294.477 276.95318 276.95318 67181.171 67181.171 1051.3247 1051.3247 Loop time of 64.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.802 hours/ns, 15.604 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 | 63.932 | 63.932 | 63.932 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.03 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.12296 | 0.12296 | 0.12296 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310514 ave 310514 max 310514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310514 Ave neighs/atom = 77.6285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900038759283, Press = 0.063177803961368 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13151.317 -13151.317 -13294.477 -13294.477 276.95318 276.95318 67181.171 67181.171 1051.3247 1051.3247 135000 -13152.492 -13152.492 -13293.557 -13293.557 272.89933 272.89933 67180.978 67180.978 1071.5257 1071.5257 Loop time of 63.9354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.760 hours/ns, 15.641 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 | 63.781 | 63.781 | 63.781 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.03 Output | 3.9124e-05 | 3.9124e-05 | 3.9124e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310678 ave 310678 max 310678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310678 Ave neighs/atom = 77.6695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896645046963, Press = 0.156935080037357 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13152.492 -13152.492 -13293.557 -13293.557 272.89933 272.89933 67180.978 67180.978 1071.5257 1071.5257 136000 -13157.145 -13157.145 -13295.17 -13295.17 267.01882 267.01882 67214.282 67214.282 505.19638 505.19638 Loop time of 64.0188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.783 hours/ns, 15.620 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 | 63.864 | 63.864 | 63.864 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.03 Output | 5.1146e-05 | 5.1146e-05 | 5.1146e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310704 ave 310704 max 310704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310704 Ave neighs/atom = 77.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893849703179, Press = 0.122864249978337 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13157.145 -13157.145 -13295.17 -13295.17 267.01882 267.01882 67214.282 67214.282 505.19638 505.19638 137000 -13151.443 -13151.443 -13294.808 -13294.808 277.35016 277.35016 67259.544 67259.544 131.72799 131.72799 Loop time of 64.0339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.787 hours/ns, 15.617 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 | 63.879 | 63.879 | 63.879 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.03 Output | 3.9475e-05 | 3.9475e-05 | 3.9475e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310580 ave 310580 max 310580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310580 Ave neighs/atom = 77.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882602596963, Press = 0.166610386337843 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13151.443 -13151.443 -13294.808 -13294.808 277.35016 277.35016 67259.544 67259.544 131.72799 131.72799 138000 -13153.539 -13153.539 -13292.953 -13292.953 269.70447 269.70447 67279.944 67279.944 -67.706937 -67.706937 Loop time of 64.1224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.812 hours/ns, 15.595 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 | 63.968 | 63.968 | 63.968 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.03 Output | 4.3833e-05 | 4.3833e-05 | 4.3833e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310532 ave 310532 max 310532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310532 Ave neighs/atom = 77.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878221746421, Press = 0.158940025652655 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13153.539 -13153.539 -13292.953 -13292.953 269.70447 269.70447 67279.944 67279.944 -67.706937 -67.706937 139000 -13149.223 -13149.223 -13290.211 -13290.211 272.7509 272.7509 67330.543 67330.543 -378.85301 -378.85301 Loop time of 64.1936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.832 hours/ns, 15.578 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 | 64.038 | 64.038 | 64.038 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.03 Output | 3.9925e-05 | 3.9925e-05 | 3.9925e-05 | 0.0 | 0.00 Modify | 0.12302 | 0.12302 | 0.12302 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310484 ave 310484 max 310484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310484 Ave neighs/atom = 77.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874763876442, Press = 0.106803120086857 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13149.223 -13149.223 -13290.211 -13290.211 272.7509 272.7509 67330.543 67330.543 -378.85301 -378.85301 140000 -13149.342 -13149.342 -13292.026 -13292.026 276.03214 276.03214 67399.242 67399.242 -1301.9751 -1301.9751 Loop time of 64.01 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.781 hours/ns, 15.623 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 | 63.855 | 63.855 | 63.855 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.03 Output | 3.9815e-05 | 3.9815e-05 | 3.9815e-05 | 0.0 | 0.00 Modify | 0.12288 | 0.12288 | 0.12288 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881182322828, Press = 0.098256034983588 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13149.342 -13149.342 -13292.026 -13292.026 276.03214 276.03214 67399.242 67399.242 -1301.9751 -1301.9751 141000 -13154.181 -13154.181 -13294.985 -13294.985 272.39427 272.39427 67413.692 67413.692 -1706.9702 -1706.9702 Loop time of 63.9758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.771 hours/ns, 15.631 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 | 63.821 | 63.821 | 63.821 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.03 Output | 3.9384e-05 | 3.9384e-05 | 3.9384e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310298 ave 310298 max 310298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310298 Ave neighs/atom = 77.5745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892415108858, Press = 0.0288424078783796 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13154.181 -13154.181 -13294.985 -13294.985 272.39427 272.39427 67413.692 67413.692 -1706.9702 -1706.9702 142000 -13149.475 -13149.475 -13289.303 -13289.303 270.50737 270.50737 67357.07 67357.07 -720.94441 -720.94441 Loop time of 63.714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.695 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 | 63.56 | 63.56 | 63.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.03 Output | 4.1217e-05 | 4.1217e-05 | 4.1217e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310286 ave 310286 max 310286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310286 Ave neighs/atom = 77.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898119697858, Press = -0.00397258361138537 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13149.475 -13149.475 -13289.303 -13289.303 270.50737 270.50737 67357.07 67357.07 -720.94441 -720.94441 143000 -13152.043 -13152.043 -13293.846 -13293.846 274.3264 274.3264 67316.764 67316.764 -512.55577 -512.55577 Loop time of 63.6448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.491 | 63.491 | 63.491 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 0.03 Output | 3.9535e-05 | 3.9535e-05 | 3.9535e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310322 ave 310322 max 310322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310322 Ave neighs/atom = 77.5805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913844066644, Press = -0.0135527946844548 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13152.043 -13152.043 -13293.846 -13293.846 274.3264 274.3264 67316.764 67316.764 -512.55577 -512.55577 144000 -13152.566 -13152.566 -13293.572 -13293.572 272.78551 272.78551 67320.552 67320.552 -562.22333 -562.22333 Loop time of 63.6058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.452 | 63.452 | 63.452 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.03 Output | 3.9565e-05 | 3.9565e-05 | 3.9565e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.19 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310486 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.6215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911485295421, Press = -0.0486583986723822 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13152.566 -13152.566 -13293.572 -13293.572 272.78551 272.78551 67320.552 67320.552 -562.22333 -562.22333 145000 -13156.592 -13156.592 -13296.178 -13296.178 270.03967 270.03967 67316.271 67316.271 -717.61343 -717.61343 Loop time of 63.3325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 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 | 63.179 | 63.179 | 63.179 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.03 Output | 4.0657e-05 | 4.0657e-05 | 4.0657e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.19 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310398 ave 310398 max 310398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310398 Ave neighs/atom = 77.5995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907561122045, Press = -0.263508101961317 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13156.592 -13156.592 -13296.178 -13296.178 270.03967 270.03967 67316.271 67316.271 -717.61343 -717.61343 146000 -13152.842 -13152.842 -13291.546 -13291.546 268.33388 268.33388 67301.223 67301.223 -178.56559 -178.56559 Loop time of 63.3905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.608 hours/ns, 15.775 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 | 63.237 | 63.237 | 63.237 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.03 Output | 3.9164e-05 | 3.9164e-05 | 3.9164e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310614 ave 310614 max 310614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310614 Ave neighs/atom = 77.6535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900669604117, Press = -0.315062962133149 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13152.842 -13152.842 -13291.546 -13291.546 268.33388 268.33388 67301.223 67301.223 -178.56559 -178.56559 147000 -13154.664 -13154.664 -13295.593 -13295.593 272.6377 272.6377 67259.249 67259.249 4.2157711 4.2157711 Loop time of 63.1885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 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 | 63.035 | 63.035 | 63.035 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021635 | 0.021635 | 0.021635 | 0.0 | 0.03 Output | 3.8793e-05 | 3.8793e-05 | 3.8793e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310364 ave 310364 max 310364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310364 Ave neighs/atom = 77.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906353822987, Press = -0.0769785341675453 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13154.664 -13154.664 -13295.593 -13295.593 272.6377 272.6377 67259.249 67259.249 4.2157711 4.2157711 148000 -13148.06 -13148.06 -13291.23 -13291.23 276.97248 276.97248 67261.503 67261.503 338.52346 338.52346 Loop time of 63.3542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.598 hours/ns, 15.784 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 | 63.201 | 63.201 | 63.201 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.03 Output | 3.7991e-05 | 3.7991e-05 | 3.7991e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310590 ave 310590 max 310590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310590 Ave neighs/atom = 77.6475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91592343625, Press = -0.0623104803849041 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13148.06 -13148.06 -13291.23 -13291.23 276.97248 276.97248 67261.503 67261.503 338.52346 338.52346 149000 -13152.88 -13152.88 -13294.142 -13294.142 273.2808 273.2808 67226.54 67226.54 475.29645 475.29645 Loop time of 63.3781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.605 hours/ns, 15.778 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 | 63.225 | 63.225 | 63.225 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.03 Output | 3.7971e-05 | 3.7971e-05 | 3.7971e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310596 ave 310596 max 310596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310596 Ave neighs/atom = 77.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926195803807, Press = -0.0897418141499486 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13152.88 -13152.88 -13294.142 -13294.142 273.2808 273.2808 67226.54 67226.54 475.29645 475.29645 150000 -13148.449 -13148.449 -13292.393 -13292.393 278.46904 278.46904 67221.633 67221.633 731.53619 731.53619 Loop time of 63.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 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 | 63.176 | 63.176 | 63.176 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 0.03 Output | 3.9615e-05 | 3.9615e-05 | 3.9615e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.19 Other | | 0.01026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939889118997, Press = -0.0827776147291606 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13148.449 -13148.449 -13292.393 -13292.393 278.46904 278.46904 67221.633 67221.633 731.53619 731.53619 151000 -13149.62 -13149.62 -13292.46 -13292.46 276.33254 276.33254 67182.413 67182.413 1185.8299 1185.8299 Loop time of 63.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.565 hours/ns, 15.814 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 | 63.082 | 63.082 | 63.082 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.03 Output | 3.9635e-05 | 3.9635e-05 | 3.9635e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.19 Other | | 0.01028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310556 ave 310556 max 310556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310556 Ave neighs/atom = 77.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94393272713, Press = -0.00862743648305948 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13149.62 -13149.62 -13292.46 -13292.46 276.33254 276.33254 67182.413 67182.413 1185.8299 1185.8299 152000 -13154.236 -13154.236 -13292.433 -13292.433 267.35129 267.35129 67095.682 67095.682 2108.7341 2108.7341 Loop time of 63.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.564 hours/ns, 15.815 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 | 63.078 | 63.078 | 63.078 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.03 Output | 3.9635e-05 | 3.9635e-05 | 3.9635e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.19 Other | | 0.01027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310636 ave 310636 max 310636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310636 Ave neighs/atom = 77.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946788501311, Press = 0.00147454240243672 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13154.236 -13154.236 -13292.433 -13292.433 267.35129 267.35129 67095.682 67095.682 2108.7341 2108.7341 153000 -13151.038 -13151.038 -13293.67 -13293.67 275.93097 275.93097 67180.112 67180.112 1092.4304 1092.4304 Loop time of 63.1599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.544 hours/ns, 15.833 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 | 63.007 | 63.007 | 63.007 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 0.03 Output | 4.0416e-05 | 4.0416e-05 | 4.0416e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.19 Other | | 0.01025 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310674 ave 310674 max 310674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310674 Ave neighs/atom = 77.6685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943952800499, Press = 0.144489901672684 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13151.038 -13151.038 -13293.67 -13293.67 275.93097 275.93097 67180.112 67180.112 1092.4304 1092.4304 154000 -13150.103 -13150.103 -13291.878 -13291.878 274.27287 274.27287 67243.234 67243.234 464.82934 464.82934 Loop time of 63.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 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 | 63.113 | 63.113 | 63.113 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.03 Output | 3.9384e-05 | 3.9384e-05 | 3.9384e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310646 ave 310646 max 310646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310646 Ave neighs/atom = 77.6615 Neighbor list builds = 0 Dangerous builds = 0 67274.0187695158 LAMMPS calculation completed