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: 66167.2528701086 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_344724145339_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.467 -13288.467 -13440 -13440 293.15 293.15 66167.253 66167.253 2446.1225 2446.1225 1000 -13120.371 -13120.371 -13281.435 -13281.435 311.58945 311.58945 67342.323 67342.323 463.57659 463.57659 Loop time of 66.719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.533 hours/ns, 14.988 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 | 66.566 | 66.566 | 66.566 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.03 Output | 0.00014855 | 0.00014855 | 0.00014855 | 0.0 | 0.00 Modify | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.18 Other | | 0.01126 | | | 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13120.371 -13120.371 -13281.435 -13281.435 311.58945 311.58945 67342.323 67342.323 463.57659 463.57659 2000 -13137.101 -13137.101 -13284.813 -13284.813 285.75716 285.75716 67337.602 67337.602 58.060233 58.060233 Loop time of 73.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.443 hours/ns, 13.588 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 | 73.446 | 73.446 | 73.446 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021802 | 0.021802 | 0.021802 | 0.0 | 0.03 Output | 6.936e-05 | 6.936e-05 | 6.936e-05 | 0.0 | 0.00 Modify | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.16 Other | | 0.01083 | | | 0.01 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: 323248 ave 323248 max 323248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323248 Ave neighs/atom = 80.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13137.101 -13137.101 -13284.813 -13284.813 285.75716 285.75716 67337.602 67337.602 58.060233 58.060233 3000 -13126.321 -13126.321 -13273.069 -13273.069 283.8937 283.8937 67374.434 67374.434 376.75074 376.75074 Loop time of 73.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.531 hours/ns, 13.530 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 | 73.761 | 73.761 | 73.761 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.03 Output | 6.1396e-05 | 6.1396e-05 | 6.1396e-05 | 0.0 | 0.00 Modify | 0.11786 | 0.11786 | 0.11786 | 0.0 | 0.16 Other | | 0.01084 | | | 0.01 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: 323280 ave 323280 max 323280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323280 Ave neighs/atom = 80.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13126.321 -13126.321 -13273.069 -13273.069 283.8937 283.8937 67374.434 67374.434 376.75074 376.75074 4000 -13134.173 -13134.173 -13282.274 -13282.274 286.51193 286.51193 67346.668 67346.668 54.357162 54.357162 Loop time of 73.8636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.518 hours/ns, 13.538 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 | 73.713 | 73.713 | 73.713 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.03 Output | 5.9883e-05 | 5.9883e-05 | 5.9883e-05 | 0.0 | 0.00 Modify | 0.1177 | 0.1177 | 0.1177 | 0.0 | 0.16 Other | | 0.01077 | | | 0.01 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: 323224 ave 323224 max 323224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323224 Ave neighs/atom = 80.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.173 -13134.173 -13282.274 -13282.274 286.51193 286.51193 67346.668 67346.668 54.357162 54.357162 5000 -13130.375 -13130.375 -13279.974 -13279.974 289.40856 289.40856 67365.977 67365.977 81.275339 81.275339 Loop time of 74.0821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.578 hours/ns, 13.499 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 | 73.931 | 73.931 | 73.931 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.03 Output | 4.7259e-05 | 4.7259e-05 | 4.7259e-05 | 0.0 | 0.00 Modify | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.16 Other | | 0.01079 | | | 0.01 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: 323270 ave 323270 max 323270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323270 Ave neighs/atom = 80.8175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.097985404669, Press = -251.744875936438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13130.375 -13130.375 -13279.974 -13279.974 289.40856 289.40856 67365.977 67365.977 81.275339 81.275339 6000 -13129.896 -13129.896 -13279.665 -13279.665 289.73856 289.73856 67427.022 67427.022 -572.94368 -572.94368 Loop time of 73.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.544 hours/ns, 13.521 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 | 73.805 | 73.805 | 73.805 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.03 Output | 4.8241e-05 | 4.8241e-05 | 4.8241e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.16 Other | | 0.01079 | | | 0.01 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: 323350 ave 323350 max 323350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323350 Ave neighs/atom = 80.8375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.64645126912, Press = -30.8599604924048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13129.896 -13129.896 -13279.665 -13279.665 289.73856 289.73856 67427.022 67427.022 -572.94368 -572.94368 7000 -13132.527 -13132.527 -13284.459 -13284.459 293.92341 293.92341 67483.828 67483.828 -1588.7047 -1588.7047 Loop time of 74.0042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.557 hours/ns, 13.513 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 | 73.85 | 73.85 | 73.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.03 Output | 5.1918e-05 | 5.1918e-05 | 5.1918e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.16 Other | | 0.01079 | | | 0.01 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: 323094 ave 323094 max 323094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323094 Ave neighs/atom = 80.7735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16538161635, Press = -4.38299878711676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13132.527 -13132.527 -13284.459 -13284.459 293.92341 293.92341 67483.828 67483.828 -1588.7047 -1588.7047 8000 -13129.33 -13129.33 -13284.757 -13284.757 300.68427 300.68427 67430.231 67430.231 -904.87066 -904.87066 Loop time of 73.9426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.540 hours/ns, 13.524 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 | 73.789 | 73.789 | 73.789 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.03 Output | 4.0586e-05 | 4.0586e-05 | 4.0586e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.16 Other | | 0.01078 | | | 0.01 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: 322866 ave 322866 max 322866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322866 Ave neighs/atom = 80.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96599523737, Press = 5.68988932906108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13129.33 -13129.33 -13284.757 -13284.757 300.68427 300.68427 67430.231 67430.231 -904.87066 -904.87066 9000 -13130.149 -13130.149 -13280.064 -13280.064 290.0198 290.0198 67344.847 67344.847 302.61056 302.61056 Loop time of 74.1351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.593 hours/ns, 13.489 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 | 73.981 | 73.981 | 73.981 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.03 Output | 3.5537e-05 | 3.5537e-05 | 3.5537e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.16 Other | | 0.01082 | | | 0.01 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: 322902 ave 322902 max 322902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322902 Ave neighs/atom = 80.7255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159429473155, Press = 2.5657917487002 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13130.149 -13130.149 -13280.064 -13280.064 290.0198 290.0198 67344.847 67344.847 302.61056 302.61056 10000 -13132.541 -13132.541 -13282.563 -13282.563 290.22803 290.22803 67319.96 67319.96 404.79199 404.79199 Loop time of 74.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.562 hours/ns, 13.510 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 | 73.868 | 73.868 | 73.868 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.03 Output | 3.9946e-05 | 3.9946e-05 | 3.9946e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.16 Other | | 0.01078 | | | 0.01 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: 323316 ave 323316 max 323316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323316 Ave neighs/atom = 80.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463929014161, Press = -2.15654336550189 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13132.541 -13132.541 -13282.563 -13282.563 290.22803 290.22803 67319.96 67319.96 404.79199 404.79199 11000 -13128.405 -13128.405 -13280.932 -13280.932 295.074 295.074 67355.437 67355.437 179.17077 179.17077 Loop time of 74.196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.610 hours/ns, 13.478 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 | 74.042 | 74.042 | 74.042 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 0.03 Output | 4.3131e-05 | 4.3131e-05 | 4.3131e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.16 Other | | 0.01079 | | | 0.01 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: 323278 ave 323278 max 323278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323278 Ave neighs/atom = 80.8195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.343816346038, Press = -4.66177469341366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13128.405 -13128.405 -13280.932 -13280.932 295.074 295.074 67355.437 67355.437 179.17077 179.17077 12000 -13133.755 -13133.755 -13282.301 -13282.301 287.37278 287.37278 67378.602 67378.602 -203.84409 -203.84409 Loop time of 74.1053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.585 hours/ns, 13.494 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 | 73.951 | 73.951 | 73.951 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.03 Output | 4.5245e-05 | 4.5245e-05 | 4.5245e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.16 Other | | 0.01079 | | | 0.01 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: 323196 ave 323196 max 323196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323196 Ave neighs/atom = 80.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119299964512, Press = -6.83936763891664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13133.755 -13133.755 -13282.301 -13282.301 287.37278 287.37278 67378.602 67378.602 -203.84409 -203.84409 13000 -13128.032 -13128.032 -13281.46 -13281.46 296.81835 296.81835 67505.975 67505.975 -1508.9636 -1508.9636 Loop time of 74.1718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.603 hours/ns, 13.482 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 | 74.018 | 74.018 | 74.018 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.03 Output | 4.0336e-05 | 4.0336e-05 | 4.0336e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.16 Other | | 0.01078 | | | 0.01 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: 323232 ave 323232 max 323232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323232 Ave neighs/atom = 80.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248139502445, Press = -5.02055386768986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13128.032 -13128.032 -13281.46 -13281.46 296.81835 296.81835 67505.975 67505.975 -1508.9636 -1508.9636 14000 -13136.049 -13136.049 -13284.704 91.81 274.14094 274.14094 67341.158 67341.158 -671.83098 -671.83098 Loop time of 73.803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.501 hours/ns, 13.550 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 | 73.65 | 73.65 | 73.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021352 | 0.021352 | 0.021352 | 0.0 | 0.03 Output | 8.5871e-05 | 8.5871e-05 | 8.5871e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01052 | | | 0.01 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: 323214 ave 323214 max 323214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323214 Ave neighs/atom = 80.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.603152253364, Press = 1.1868186469282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.103 -13150.103 -13291.81 -13291.81 274.14094 274.14094 67341.158 67341.158 -671.83098 -671.83098 15000 -13156.686 -13156.686 -13294.551 -13294.551 266.70791 266.70791 67347.841 67347.841 -1012.6743 -1012.6743 Loop time of 73.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.548 hours/ns, 13.519 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 | 73.82 | 73.82 | 73.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 0.03 Output | 4.4093e-05 | 4.4093e-05 | 4.4093e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 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: 323074 ave 323074 max 323074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323074 Ave neighs/atom = 80.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.519556242427, Press = -0.778635244215089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13156.686 -13156.686 -13294.551 -13294.551 266.70791 266.70791 67347.841 67347.841 -1012.6743 -1012.6743 16000 -13150.454 -13150.454 -13291.124 -13291.124 272.13629 272.13629 67363.845 67363.845 -886.18249 -886.18249 Loop time of 73.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.518 hours/ns, 13.538 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.714 | 73.714 | 73.714 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.03 Output | 4.6618e-05 | 4.6618e-05 | 4.6618e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 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: 322998 ave 322998 max 322998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322998 Ave neighs/atom = 80.7495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.515947511392, Press = -1.50195383498438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13150.454 -13150.454 -13291.124 -13291.124 272.13629 272.13629 67363.845 67363.845 -886.18249 -886.18249 17000 -13153.246 -13153.246 -13293.869 -13293.869 272.04605 272.04605 67293.82 67293.82 -254.24986 -254.24986 Loop time of 74.0894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.580 hours/ns, 13.497 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 | 73.936 | 73.936 | 73.936 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.03 Output | 4.5807e-05 | 4.5807e-05 | 4.5807e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.16 Other | | 0.0105 | | | 0.01 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 0 0 FullNghs: 322790 ave 322790 max 322790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322790 Ave neighs/atom = 80.6975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402625950143, Press = 3.14547327097515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13110.653 -13110.653 -13270.716 -13270.716 309.6534 309.6534 67391.151 67391.151 584.02535 584.02535 18000 -13108.232 -13108.232 -13271.193 -13271.193 315.25924 315.25924 67393.238 67393.238 605.83036 605.83036 Loop time of 74.2233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.618 hours/ns, 13.473 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 | 74.07 | 74.07 | 74.07 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.03 Output | 3.9294e-05 | 3.9294e-05 | 3.9294e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.16 Other | | 0.01049 | | | 0.01 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: 323386 ave 323386 max 323386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323386 Ave neighs/atom = 80.8465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389044875312, Press = -1.48447228639497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13108.232 -13108.232 -13271.193 -13271.193 315.25924 315.25924 67393.238 67393.238 605.83036 605.83036 19000 -13111.932 -13111.932 -13273.26 -13273.26 312.09882 312.09882 67471.141 67471.141 -544.2556 -544.2556 Loop time of 74.1956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.610 hours/ns, 13.478 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 | 74.042 | 74.042 | 74.042 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.03 Output | 3.9715e-05 | 3.9715e-05 | 3.9715e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.16 Other | | 0.0105 | | | 0.01 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: 323214 ave 323214 max 323214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323214 Ave neighs/atom = 80.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264944902058, Press = -0.995371569879463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13111.932 -13111.932 -13273.26 -13273.26 312.09882 312.09882 67471.141 67471.141 -544.2556 -544.2556 20000 -13108.339 -13108.339 -13272.2 -13272.2 316.99915 316.99915 67453.991 67453.991 -183.73391 -183.73391 Loop time of 74.2081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.613 hours/ns, 13.476 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 | 74.055 | 74.055 | 74.055 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.03 Output | 3.6299e-05 | 3.6299e-05 | 3.6299e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.16 Other | | 0.01045 | | | 0.01 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: 322948 ave 322948 max 322948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322948 Ave neighs/atom = 80.737 Neighbor list builds = 0 Dangerous builds = 0 67446.5140389968 LAMMPS calculation completed 3705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13152.703 -13152.703 -13290.509 -13290.509 266.59581 266.59581 67202.935 67202.935 982.33434 982.33434 21000 -13149.461 -13149.461 -13291.104 -13291.104 274.01627 274.01627 67172.201 67172.201 1326.2644 1326.2644 Loop time of 74.0282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.563 hours/ns, 13.508 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.875 | 73.875 | 73.875 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.03 Output | 4.3893e-05 | 4.3893e-05 | 4.3893e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.16 Other | | 0.01052 | | | 0.01 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: 323614 ave 323614 max 323614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323614 Ave neighs/atom = 80.9035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.667050215782, Press = 1.59297109605648 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13149.461 -13149.461 -13291.104 -13291.104 274.01627 274.01627 67172.201 67172.201 1326.2644 1326.2644 22000 -13153.477 -13153.477 -13293.722 -13293.722 271.3142 271.3142 67153.818 67153.818 1316.5995 1316.5995 Loop time of 74.109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.586 hours/ns, 13.494 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 | 73.955 | 73.955 | 73.955 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.03 Output | 4.4234e-05 | 4.4234e-05 | 4.4234e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 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: 323784 ave 323784 max 323784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323784 Ave neighs/atom = 80.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712854283306, Press = 2.25675157958434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13153.477 -13153.477 -13293.722 -13293.722 271.3142 271.3142 67153.818 67153.818 1316.5995 1316.5995 23000 -13150.338 -13150.338 -13292.01 -13292.01 274.0738 274.0738 67249.255 67249.255 375.16788 375.16788 Loop time of 74.0767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.577 hours/ns, 13.500 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.924 | 73.924 | 73.924 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.03 Output | 4.244e-05 | 4.244e-05 | 4.244e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 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: 323600 ave 323600 max 323600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323600 Ave neighs/atom = 80.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778333493202, Press = 1.60428932341057 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13150.338 -13150.338 -13292.01 -13292.01 274.0738 274.0738 67249.255 67249.255 375.16788 375.16788 24000 -13149.832 -13149.832 -13292.261 -13292.261 275.53813 275.53813 67281.645 67281.645 27.466971 27.466971 Loop time of 73.882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.523 hours/ns, 13.535 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.729 | 73.729 | 73.729 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.03 Output | 4.2049e-05 | 4.2049e-05 | 4.2049e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 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: 323566 ave 323566 max 323566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323566 Ave neighs/atom = 80.8915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81666007676, Press = 1.49818757491039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13149.832 -13149.832 -13292.261 -13292.261 275.53813 275.53813 67281.645 67281.645 27.466971 27.466971 25000 -13149.027 -13149.027 -13291.247 -13291.247 275.1344 275.1344 67297.216 67297.216 -114.9463 -114.9463 Loop time of 74.0729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.576 hours/ns, 13.500 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.92 | 73.92 | 73.92 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.03 Output | 4.5877e-05 | 4.5877e-05 | 4.5877e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.16 Other | | 0.0105 | | | 0.01 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: 323308 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 80.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897083496196, Press = 0.602359575243353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13149.027 -13149.027 -13291.247 -13291.247 275.1344 275.1344 67297.216 67297.216 -114.9463 -114.9463 26000 -13158.598 -13158.598 -13296.83 -13296.83 267.41936 267.41936 67235.873 67235.873 157.58669 157.58669 Loop time of 73.9673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.546 hours/ns, 13.519 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 | 73.814 | 73.814 | 73.814 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 0.03 Output | 4.3733e-05 | 4.3733e-05 | 4.3733e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 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: 323266 ave 323266 max 323266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323266 Ave neighs/atom = 80.8165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851157515791, Press = 0.75221612854328 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13158.598 -13158.598 -13296.83 -13296.83 267.41936 267.41936 67235.873 67235.873 157.58669 157.58669 27000 -13151.891 -13151.891 -13293.272 -13293.272 273.51003 273.51003 67267.802 67267.802 61.789883 61.789883 Loop time of 74.1129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.587 hours/ns, 13.493 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.96 | 73.96 | 73.96 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.03 Output | 4.7319e-05 | 4.7319e-05 | 4.7319e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.16 Other | | 0.01052 | | | 0.01 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: 323408 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820661918258, Press = 0.637628803632169 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13151.891 -13151.891 -13293.272 -13293.272 273.51003 273.51003 67267.802 67267.802 61.789883 61.789883 28000 -13148.892 -13148.892 -13289.917 -13289.917 272.82153 272.82153 67282.677 67282.677 158.06285 158.06285 Loop time of 74.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.592 hours/ns, 13.489 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.979 | 73.979 | 73.979 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.03 Output | 4.2189e-05 | 4.2189e-05 | 4.2189e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 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: 323418 ave 323418 max 323418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323418 Ave neighs/atom = 80.8545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.841605091618, Press = 0.979615131573086 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13148.892 -13148.892 -13289.917 -13289.917 272.82153 272.82153 67282.677 67282.677 158.06285 158.06285 29000 -13154.704 -13154.704 -13293.877 -13293.877 269.23854 269.23854 67282.865 67282.865 -157.42218 -157.42218 Loop time of 74.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.565 hours/ns, 13.507 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 | 73.883 | 73.883 | 73.883 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 0.03 Output | 4.4904e-05 | 4.4904e-05 | 4.4904e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 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: 323470 ave 323470 max 323470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323470 Ave neighs/atom = 80.8675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93291965175, Press = 1.16566875080206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13154.704 -13154.704 -13293.877 -13293.877 269.23854 269.23854 67282.865 67282.865 -157.42218 -157.42218 30000 -13151.06 -13151.06 -13291.95 -13291.95 272.56045 272.56045 67316.826 67316.826 -389.34928 -389.34928 Loop time of 74.019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.561 hours/ns, 13.510 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.866 | 73.866 | 73.866 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.03 Output | 4.6237e-05 | 4.6237e-05 | 4.6237e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.16 Other | | 0.0105 | | | 0.01 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: 323340 ave 323340 max 323340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323340 Ave neighs/atom = 80.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960752261297, Press = 1.31115943508563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13151.06 -13151.06 -13291.95 -13291.95 272.56045 272.56045 67316.826 67316.826 -389.34928 -389.34928 31000 -13152.172 -13152.172 -13291.563 -13291.563 269.66089 269.66089 67339.401 67339.401 -661.27128 -661.27128 Loop time of 74.0588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.572 hours/ns, 13.503 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 | 73.906 | 73.906 | 73.906 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.03 Output | 4.4634e-05 | 4.4634e-05 | 4.4634e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.16 Other | | 0.01052 | | | 0.01 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: 323240 ave 323240 max 323240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323240 Ave neighs/atom = 80.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902910901082, Press = 1.4229547336642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13152.172 -13152.172 -13291.563 -13291.563 269.66089 269.66089 67339.401 67339.401 -661.27128 -661.27128 32000 -13156.498 -13156.498 -13296.805 -13296.805 271.43181 271.43181 67337.725 67337.725 -939.29046 -939.29046 Loop time of 73.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 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 | 73.75 | 73.75 | 73.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 0.03 Output | 4.1989e-05 | 4.1989e-05 | 4.1989e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 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: 323168 ave 323168 max 323168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323168 Ave neighs/atom = 80.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877729053642, Press = 0.849837307779078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13156.498 -13156.498 -13296.805 -13296.805 271.43181 271.43181 67337.725 67337.725 -939.29046 -939.29046 33000 -13150.37 -13150.37 -13290.677 -13290.677 271.43393 271.43393 67294.704 67294.704 -82.986322 -82.986322 Loop time of 73.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.517 hours/ns, 13.539 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 | 73.709 | 73.709 | 73.709 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.03 Output | 4.3141e-05 | 4.3141e-05 | 4.3141e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 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: 323044 ave 323044 max 323044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323044 Ave neighs/atom = 80.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846401532578, Press = 0.481256585896514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13150.37 -13150.37 -13290.677 -13290.677 271.43393 271.43393 67294.704 67294.704 -82.986322 -82.986322 34000 -13152.128 -13152.128 -13293.458 -13293.458 273.41376 273.41376 67287.9 67287.9 -137.17115 -137.17115 Loop time of 73.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.548 hours/ns, 13.519 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 | 73.819 | 73.819 | 73.819 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.03 Output | 4.5415e-05 | 4.5415e-05 | 4.5415e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 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: 323360 ave 323360 max 323360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323360 Ave neighs/atom = 80.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83405921475, Press = 0.511148567868128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13152.128 -13152.128 -13293.458 -13293.458 273.41376 273.41376 67287.9 67287.9 -137.17115 -137.17115 35000 -13153.501 -13153.501 -13290.82 -13290.82 265.65229 265.65229 67299.615 67299.615 -119.9529 -119.9529 Loop time of 74.0772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.577 hours/ns, 13.499 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 | 73.921 | 73.921 | 73.921 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.03 Output | 0.00012343 | 0.00012343 | 0.00012343 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.16 Other | | 0.01206 | | | 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: 323156 ave 323156 max 323156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323156 Ave neighs/atom = 80.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84910260952, Press = 0.446455715187899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13153.501 -13153.501 -13290.82 -13290.82 265.65229 265.65229 67299.615 67299.615 -119.9529 -119.9529 36000 -13150.361 -13150.361 -13291.584 -13291.584 273.20574 273.20574 67370.499 67370.499 -910.70394 -910.70394 Loop time of 74.0601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.572 hours/ns, 13.503 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 | 73.905 | 73.905 | 73.905 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.03 Output | 6.8529e-05 | 6.8529e-05 | 6.8529e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.16 Other | | 0.01104 | | | 0.01 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: 323396 ave 323396 max 323396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323396 Ave neighs/atom = 80.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.841745177216, Press = 0.0669591063603774 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13150.361 -13150.361 -13291.584 -13291.584 273.20574 273.20574 67370.499 67370.499 -910.70394 -910.70394 37000 -13153.686 -13153.686 -13294.854 -13294.854 273.10043 273.10043 67382.878 67382.878 -1313.3241 -1313.3241 Loop time of 74.1054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.585 hours/ns, 13.494 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 | 73.952 | 73.952 | 73.952 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.03 Output | 3.8222e-05 | 3.8222e-05 | 3.8222e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.16 Other | | 0.01034 | | | 0.01 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: 323220 ave 323220 max 323220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323220 Ave neighs/atom = 80.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90587619959, Press = -0.436553008178962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13153.686 -13153.686 -13294.854 -13294.854 273.10043 273.10043 67382.878 67382.878 -1313.3241 -1313.3241 38000 -13149.224 -13149.224 -13291.774 -13291.774 275.7729 275.7729 67345.042 67345.042 -665.95126 -665.95126 Loop time of 74.0419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.567 hours/ns, 13.506 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 | 73.889 | 73.889 | 73.889 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.03 Output | 3.7881e-05 | 3.7881e-05 | 3.7881e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.16 Other | | 0.01032 | | | 0.01 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: 322994 ave 322994 max 322994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322994 Ave neighs/atom = 80.7485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917862593112, Press = -0.592877941516847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13149.224 -13149.224 -13291.774 -13291.774 275.7729 275.7729 67345.042 67345.042 -665.95126 -665.95126 39000 -13155.488 -13155.488 -13297.028 -13297.028 273.81868 273.81868 67312.678 67312.678 -686.88812 -686.88812 Loop time of 74.1185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.588 hours/ns, 13.492 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 | 73.965 | 73.965 | 73.965 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.03 Output | 3.8092e-05 | 3.8092e-05 | 3.8092e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.16 Other | | 0.0103 | | | 0.01 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: 323132 ave 323132 max 323132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323132 Ave neighs/atom = 80.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935036562322, Press = -0.485391568017007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13155.488 -13155.488 -13297.028 -13297.028 273.81868 273.81868 67312.678 67312.678 -686.88812 -686.88812 40000 -13152.035 -13152.035 -13292.981 -13292.981 272.67064 272.67064 67301.416 67301.416 -298.10529 -298.10529 Loop time of 73.9882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.552 hours/ns, 13.516 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 | 73.835 | 73.835 | 73.835 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.03 Output | 3.7941e-05 | 3.7941e-05 | 3.7941e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.16 Other | | 0.01032 | | | 0.01 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: 323126 ave 323126 max 323126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323126 Ave neighs/atom = 80.7815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948519645085, Press = -0.515547229856782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13152.035 -13152.035 -13292.981 -13292.981 272.67064 272.67064 67301.416 67301.416 -298.10529 -298.10529 41000 -13154.318 -13154.318 -13294.494 -13294.494 271.17919 271.17919 67260.174 67260.174 40.678969 40.678969 Loop time of 74.2292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.619 hours/ns, 13.472 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 | 74.076 | 74.076 | 74.076 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.03 Output | 7.1575e-05 | 7.1575e-05 | 7.1575e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.16 Other | | 0.01036 | | | 0.01 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: 323246 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 80.8115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958952628913, Press = -0.442945929889229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13154.318 -13154.318 -13294.494 -13294.494 271.17919 271.17919 67260.174 67260.174 40.678969 40.678969 42000 -13149.212 -13149.212 -13293.303 -13293.303 278.75367 278.75367 67269.867 67269.867 102.4444 102.4444 Loop time of 74.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.639 hours/ns, 13.459 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 | 74.145 | 74.145 | 74.145 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.03 Output | 4.1709e-05 | 4.1709e-05 | 4.1709e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.16 Other | | 0.0104 | | | 0.01 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: 323514 ave 323514 max 323514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323514 Ave neighs/atom = 80.8785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96067817144, Press = -0.520377294523959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13149.212 -13149.212 -13293.303 -13293.303 278.75367 278.75367 67269.867 67269.867 102.4444 102.4444 43000 -13155.3 -13155.3 -13297.322 -13297.322 274.75108 274.75108 67232.117 67232.117 174.96249 174.96249 Loop time of 74.3326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.648 hours/ns, 13.453 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 | 74.179 | 74.179 | 74.179 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.03 Output | 3.759e-05 | 3.759e-05 | 3.759e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.16 Other | | 0.01036 | | | 0.01 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: 323466 ave 323466 max 323466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323466 Ave neighs/atom = 80.8665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925518285328, Press = -0.157837633857593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13155.3 -13155.3 -13297.322 -13297.322 274.75108 274.75108 67232.117 67232.117 174.96249 174.96249 44000 -13153.731 -13153.731 -13291.657 -13291.657 266.82821 266.82821 67234.881 67234.881 508.40128 508.40128 Loop time of 74.3841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.662 hours/ns, 13.444 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 | 74.23 | 74.23 | 74.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.03 Output | 4.1599e-05 | 4.1599e-05 | 4.1599e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.16 Other | | 0.01038 | | | 0.01 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: 323348 ave 323348 max 323348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323348 Ave neighs/atom = 80.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939868675253, Press = -0.0233868222042781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13153.731 -13153.731 -13291.657 -13291.657 266.82821 266.82821 67234.881 67234.881 508.40128 508.40128 45000 -13147.133 -13147.133 -13289.162 -13289.162 274.76377 274.76377 67245.111 67245.111 629.86235 629.86235 Loop time of 74.1913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.609 hours/ns, 13.479 timesteps/s3.540 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 | 73.702 | 73.702 | 73.702 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.03 Output | 3.8062e-05 | 3.8062e-05 | 3.8062e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 323030 ave 323030 max 323030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323030 Ave neighs/atom = 80.7575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635428308706, Press = -0.578159065861208 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13087.012 -13087.012 -13258.097 -13258.097 330.97549 330.97549 67652.287 67652.287 -1254.5274 -1254.5274 46000 -13089.953 -13089.953 -13261.066 -13261.066 331.02954 331.02954 67367.207 67367.207 1737.4102 1737.4102 Loop time of 73.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.520 hours/ns, 13.537 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 | 73.72 | 73.72 | 73.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.03 Output | 3.4755e-05 | 3.4755e-05 | 3.4755e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 322608 ave 322608 max 322608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322608 Ave neighs/atom = 80.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.591586942526, Press = 1.22254664973572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13089.953 -13089.953 -13261.066 -13261.066 331.02954 331.02954 67367.207 67367.207 1737.4102 1737.4102 47000 -13087.532 -13087.532 -13261.589 -13261.589 336.72529 336.72529 67587.869 67587.869 -750.29615 -750.29615 Loop time of 73.9977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.555 hours/ns, 13.514 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 | 73.845 | 73.845 | 73.845 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.03 Output | 3.704e-05 | 3.704e-05 | 3.704e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323568 ave 323568 max 323568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323568 Ave neighs/atom = 80.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.591831775525, Press = -0.772155466424519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13087.532 -13087.532 -13261.589 -13261.589 336.72529 336.72529 67587.869 67587.869 -750.29615 -750.29615 48000 -13078.274 -13078.274 -13254.652 -13254.652 341.2161 341.2161 67593.322 67593.322 -312.27274 -312.27274 Loop time of 73.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.515 hours/ns, 13.541 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 | 73.699 | 73.699 | 73.699 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 0.03 Output | 3.692e-05 | 3.692e-05 | 3.692e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322800 ave 322800 max 322800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322800 Ave neighs/atom = 80.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636837344044, Press = 0.657061289346245 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13078.274 -13078.274 -13254.652 -13254.652 341.2161 341.2161 67593.322 67593.322 -312.27274 -312.27274 49000 -13089.53 -13089.53 -13262.558 -13262.558 334.73513 334.73513 67472.213 67472.213 491.06618 491.06618 Loop time of 73.9008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.528 hours/ns, 13.532 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 | 73.748 | 73.748 | 73.748 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.03 Output | 3.6639e-05 | 3.6639e-05 | 3.6639e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322876 ave 322876 max 322876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322876 Ave neighs/atom = 80.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670222503268, Press = -0.490067546169275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13089.53 -13089.53 -13262.558 -13262.558 334.73513 334.73513 67472.213 67472.213 491.06618 491.06618 50000 -13083.76 -13083.76 -13260.398 -13260.398 341.7188 341.7188 67646.14 67646.14 -1259.6463 -1259.6463 Loop time of 73.8394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.511 hours/ns, 13.543 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 | 73.687 | 73.687 | 73.687 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.03 Output | 3.9484e-05 | 3.9484e-05 | 3.9484e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.16 Other | | 0.01023 | | | 0.01 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: 323112 ave 323112 max 323112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323112 Ave neighs/atom = 80.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691741393584, Press = 0.170408124657033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13083.76 -13083.76 -13260.398 -13260.398 341.7188 341.7188 67646.14 67646.14 -1259.6463 -1259.6463 51000 -13087.062 -13087.062 -13259.65 -13259.65 333.88342 333.88342 67443.266 67443.266 1000.4891 1000.4891 Loop time of 73.5974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.444 hours/ns, 13.587 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 | 73.444 | 73.444 | 73.444 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.03 Output | 3.717e-05 | 3.717e-05 | 3.717e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322642 ave 322642 max 322642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322642 Ave neighs/atom = 80.6605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715153435352, Press = -0.135038395057527 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13087.062 -13087.062 -13259.65 -13259.65 333.88342 333.88342 67443.266 67443.266 1000.4891 1000.4891 52000 -13089.134 -13089.134 -13259.184 -13259.184 328.97346 328.97346 67647.512 67647.512 -1262.6424 -1262.6424 Loop time of 73.7944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.498 hours/ns, 13.551 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 | 73.641 | 73.641 | 73.641 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.03 Output | 6.1546e-05 | 6.1546e-05 | 6.1546e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 323280 ave 323280 max 323280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323280 Ave neighs/atom = 80.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713511224015, Press = -0.304851772385567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13089.134 -13089.134 -13259.184 -13259.184 328.97346 328.97346 67647.512 67647.512 -1262.6424 -1262.6424 53000 -13084.135 -13084.135 -13258.154 -13258.154 336.65212 336.65212 67455.313 67455.313 992.12173 992.12173 Loop time of 73.7898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.497 hours/ns, 13.552 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 | 73.637 | 73.637 | 73.637 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.03 Output | 3.6839e-05 | 3.6839e-05 | 3.6839e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322674 ave 322674 max 322674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322674 Ave neighs/atom = 80.6685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715429104448, Press = 0.829490927388548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13084.135 -13084.135 -13258.154 -13258.154 336.65212 336.65212 67455.313 67455.313 992.12173 992.12173 54000 -13094.921 -13094.921 -13265.178 -13265.178 329.37429 329.37429 67520.726 67520.726 -293.07291 -293.07291 Loop time of 73.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.459 hours/ns, 13.577 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 | 73.5 | 73.5 | 73.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.03 Output | 4.0015e-05 | 4.0015e-05 | 4.0015e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 323146 ave 323146 max 323146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323146 Ave neighs/atom = 80.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.694112730139, Press = -0.542995052670491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13094.921 -13094.921 -13265.178 -13265.178 329.37429 329.37429 67520.726 67520.726 -293.07291 -293.07291 55000 -13085.382 -13085.382 -13258.409 -13258.409 334.73216 334.73216 67542.342 67542.342 -7.1203985 -7.1203985 Loop time of 73.892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.526 hours/ns, 13.533 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 | 73.739 | 73.739 | 73.739 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.03 Output | 3.6229e-05 | 3.6229e-05 | 3.6229e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 323004 ave 323004 max 323004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323004 Ave neighs/atom = 80.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675709996068, Press = 0.422151393198037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13085.382 -13085.382 -13258.409 -13258.409 334.73216 334.73216 67542.342 67542.342 -7.1203985 -7.1203985 56000 -13087.151 -13087.151 -13260.18 -13260.18 334.73759 334.73759 67510.245 67510.245 233.26066 233.26066 Loop time of 73.7784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.494 hours/ns, 13.554 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 | 73.625 | 73.625 | 73.625 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.03 Output | 3.712e-05 | 3.712e-05 | 3.712e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 322910 ave 322910 max 322910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322910 Ave neighs/atom = 80.7275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.66161858469, Press = -0.430837433405329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13087.151 -13087.151 -13260.18 -13260.18 334.73759 334.73759 67510.245 67510.245 233.26066 233.26066 57000 -13090.987 -13090.987 -13257.861 -13257.861 322.82891 322.82891 67582.135 67582.135 -499.76263 -499.76263 Loop time of 73.8331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.509 hours/ns, 13.544 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 | 73.68 | 73.68 | 73.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.03 Output | 3.7771e-05 | 3.7771e-05 | 3.7771e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 323042 ave 323042 max 323042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323042 Ave neighs/atom = 80.7605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67582085202, Press = 0.533338343485613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13090.987 -13090.987 -13257.861 -13257.861 322.82891 322.82891 67582.135 67582.135 -499.76263 -499.76263 58000 -13090.188 -13090.188 -13259.435 -13259.435 327.41996 327.41996 67433.926 67433.926 1039.9036 1039.9036 Loop time of 73.9172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.533 hours/ns, 13.529 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 | 73.764 | 73.764 | 73.764 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.03 Output | 3.8172e-05 | 3.8172e-05 | 3.8172e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 322884 ave 322884 max 322884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322884 Ave neighs/atom = 80.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.630195380938, Press = -0.28420093181776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13090.188 -13090.188 -13259.435 -13259.435 327.41996 327.41996 67433.926 67433.926 1039.9036 1039.9036 59000 -13083.566 -13083.566 -13256.816 -13256.816 335.16275 335.16275 67697.772 67697.772 -1629.7998 -1629.7998 Loop time of 74.0165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.560 hours/ns, 13.511 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 | 73.864 | 73.864 | 73.864 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.03 Output | 3.9154e-05 | 3.9154e-05 | 3.9154e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 323256 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.647267639707, Press = -0.034566342635878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13083.566 -13083.566 -13256.816 -13256.816 335.16275 335.16275 67697.772 67697.772 -1629.7998 -1629.7998 60000 -13089.658 -13089.658 -13262.54 -13262.54 334.45219 334.45219 67408.339 67408.339 1236.7309 1236.7309 Loop time of 73.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.501 hours/ns, 13.550 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 | 73.65 | 73.65 | 73.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.03 Output | 3.5527e-05 | 3.5527e-05 | 3.5527e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 322454 ave 322454 max 322454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322454 Ave neighs/atom = 80.6135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629872010182, Press = 0.433523022600679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13089.658 -13089.658 -13262.54 -13262.54 334.45219 334.45219 67408.339 67408.339 1236.7309 1236.7309 61000 -13084.54 -13084.54 -13257.887 -13257.887 335.35076 335.35076 67587.966 67587.966 -452.16058 -452.16058 Loop time of 73.8906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.525 hours/ns, 13.534 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 | 73.738 | 73.738 | 73.738 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.03 Output | 3.7681e-05 | 3.7681e-05 | 3.7681e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 323296 ave 323296 max 323296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323296 Ave neighs/atom = 80.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.618434155627, Press = -0.181602268576462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13084.54 -13084.54 -13257.887 -13257.887 335.35076 335.35076 67587.966 67587.966 -452.16058 -452.16058 62000 -13087.835 -13087.835 -13259.349 -13259.349 331.80568 331.80568 67526.792 67526.792 77.969207 77.969207 Loop time of 73.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.534 hours/ns, 13.528 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 | 73.768 | 73.768 | 73.768 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.03 Output | 3.9605e-05 | 3.9605e-05 | 3.9605e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 322822 ave 322822 max 322822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322822 Ave neighs/atom = 80.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.590698747146, Press = 0.19043634084608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13087.835 -13087.835 -13259.349 -13259.349 331.80568 331.80568 67526.792 67526.792 77.969207 77.969207 63000 -13087.916 -13087.916 -13259.582 -13259.582 332.09907 332.09907 67505.208 67505.208 312.7334 312.7334 Loop time of 73.8229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.506 hours/ns, 13.546 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 | 73.67 | 73.67 | 73.67 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.03 Output | 3.7862e-05 | 3.7862e-05 | 3.7862e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.16 Other | | 0.01028 | | | 0.01 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: 323038 ave 323038 max 323038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323038 Ave neighs/atom = 80.7595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.582339295051, Press = -0.374761533027131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13087.916 -13087.916 -13259.582 -13259.582 332.09907 332.09907 67505.208 67505.208 312.7334 312.7334 64000 -13085.789 -13085.789 -13255.797 -13255.797 328.89224 328.89224 67654.213 67654.213 -1164.1869 -1164.1869 Loop time of 73.7713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.492 hours/ns, 13.555 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 | 73.618 | 73.618 | 73.618 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.03 Output | 3.5747e-05 | 3.5747e-05 | 3.5747e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 323014 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 80.7535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.583668829549, Press = 0.657769279821625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13085.789 -13085.789 -13255.797 -13255.797 328.89224 328.89224 67654.213 67654.213 -1164.1869 -1164.1869 65000 -13088.687 -13088.687 -13262.815 -13262.815 336.86091 336.86091 67391.107 67391.107 1386.9149 1386.9149 Loop time of 73.7734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.493 hours/ns, 13.555 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 | 73.62 | 73.62 | 73.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.03 Output | 3.8532e-05 | 3.8532e-05 | 3.8532e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.16 Other | | 0.01028 | | | 0.01 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: 322796 ave 322796 max 322796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322796 Ave neighs/atom = 80.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.602328288572, Press = -0.245002070522266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13088.687 -13088.687 -13262.815 -13262.815 336.86091 336.86091 67391.107 67391.107 1386.9149 1386.9149 66000 -13077.61 -13077.61 -13253.011 -13253.011 339.32533 339.32533 67664.281 67664.281 -971.00664 -971.00664 Loop time of 73.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.534 hours/ns, 13.528 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 | 73.77 | 73.77 | 73.77 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.03 Output | 3.734e-05 | 3.734e-05 | 3.734e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323526 ave 323526 max 323526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323526 Ave neighs/atom = 80.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635031940886, Press = 0.0856711237522837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13077.61 -13077.61 -13253.011 -13253.011 339.32533 339.32533 67664.281 67664.281 -971.00664 -971.00664 67000 -13089.486 -13089.486 -13263.709 -13263.709 337.04655 337.04655 67467.754 67467.754 421.87676 421.87676 Loop time of 73.8488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 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 | 73.696 | 73.696 | 73.696 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.03 Output | 3.8993e-05 | 3.8993e-05 | 3.8993e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 322618 ave 322618 max 322618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322618 Ave neighs/atom = 80.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665747631854, Press = 0.139755913600946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13089.486 -13089.486 -13263.709 -13263.709 337.04655 337.04655 67467.754 67467.754 421.87676 421.87676 68000 -13086.255 -13086.255 -13261.031 -13261.031 338.11594 338.11594 67600.816 67600.816 -796.53708 -796.53708 Loop time of 73.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.507 hours/ns, 13.545 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 | 73.672 | 73.672 | 73.672 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.03 Output | 3.4725e-05 | 3.4725e-05 | 3.4725e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.16 Other | | 0.01028 | | | 0.01 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: 323064 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683147080039, Press = -0.142759289265011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13086.255 -13086.255 -13261.031 -13261.031 338.11594 338.11594 67600.816 67600.816 -796.53708 -796.53708 69000 -13086.712 -13086.712 -13260.342 -13260.342 335.8976 335.8976 67406.963 67406.963 1388.0791 1388.0791 Loop time of 73.7123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.476 hours/ns, 13.566 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 | 73.559 | 73.559 | 73.559 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.03 Output | 3.5707e-05 | 3.5707e-05 | 3.5707e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 322710 ave 322710 max 322710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322710 Ave neighs/atom = 80.6775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.706465559072, Press = 0.620001068944405 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13086.712 -13086.712 -13260.342 -13260.342 335.8976 335.8976 67406.963 67406.963 1388.0791 1388.0791 70000 -13085.44 -13085.44 -13258.674 -13258.674 335.13251 335.13251 67652.948 67652.948 -1281.2358 -1281.2358 Loop time of 73.8225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.506 hours/ns, 13.546 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 | 73.669 | 73.669 | 73.669 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.03 Output | 3.718e-05 | 3.718e-05 | 3.718e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 323322 ave 323322 max 323322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323322 Ave neighs/atom = 80.8305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.708431477238, Press = -0.795739802430117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13085.44 -13085.44 -13258.674 -13258.674 335.13251 335.13251 67652.948 67652.948 -1281.2358 -1281.2358 71000 -13085.923 -13085.923 -13258.465 -13258.465 333.79322 333.79322 67517.338 67517.338 228.54087 228.54087 Loop time of 73.7207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.478 hours/ns, 13.565 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 | 73.568 | 73.568 | 73.568 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.03 Output | 4.0506e-05 | 4.0506e-05 | 4.0506e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 322628 ave 322628 max 322628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322628 Ave neighs/atom = 80.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705619812139, Press = 0.644064317322824 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13085.923 -13085.923 -13258.465 -13258.465 333.79322 333.79322 67517.338 67517.338 228.54087 228.54087 72000 -13090.602 -13090.602 -13261.931 -13261.931 331.44802 331.44802 67501.615 67501.615 115.96576 115.96576 Loop time of 73.7944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.498 hours/ns, 13.551 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 | 73.641 | 73.641 | 73.641 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.03 Output | 3.7791e-05 | 3.7791e-05 | 3.7791e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.16 Other | | 0.01023 | | | 0.01 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: 323060 ave 323060 max 323060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323060 Ave neighs/atom = 80.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.680415529485, Press = -0.27284929467975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13090.602 -13090.602 -13261.931 -13261.931 331.44802 331.44802 67501.615 67501.615 115.96576 115.96576 73000 -13085.073 -13085.073 -13259.764 -13259.764 337.95159 337.95159 67583.677 67583.677 -524.68629 -524.68629 Loop time of 73.7834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.495 hours/ns, 13.553 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 | 73.63 | 73.63 | 73.63 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.03 Output | 3.6308e-05 | 3.6308e-05 | 3.6308e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 323090 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.7725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.688750505771, Press = 0.408871131314249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13085.073 -13085.073 -13259.764 -13259.764 337.95159 337.95159 67583.677 67583.677 -524.68629 -524.68629 74000 -13090.664 -13090.664 -13259.99 -13259.99 327.57394 327.57394 67447.574 67447.574 786.81913 786.81913 Loop time of 73.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.491 hours/ns, 13.556 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 | 73.613 | 73.613 | 73.613 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.03 Output | 3.6208e-05 | 3.6208e-05 | 3.6208e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 322862 ave 322862 max 322862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322862 Ave neighs/atom = 80.7155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696577019483, Press = -0.0610714193520345 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13090.664 -13090.664 -13259.99 -13259.99 327.57394 327.57394 67447.574 67447.574 786.81913 786.81913 75000 -13082.628 -13082.628 -13256.354 -13256.354 336.08564 336.08564 67612.303 67612.303 -678.21736 -678.21736 Loop time of 73.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.526 hours/ns, 13.533 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 | 73.74 | 73.74 | 73.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.03 Output | 3.9425e-05 | 3.9425e-05 | 3.9425e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.16 Other | | 0.01023 | | | 0.01 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: 323302 ave 323302 max 323302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323302 Ave neighs/atom = 80.8255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714169430655, Press = -0.0307690242947479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13082.628 -13082.628 -13256.354 -13256.354 336.08564 336.08564 67612.303 67612.303 -678.21736 -678.21736 76000 -13087.283 -13087.283 -13260.868 -13260.868 335.81187 335.81187 67455.812 67455.812 734.73266 734.73266 Loop time of 73.5487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.430 hours/ns, 13.596 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 | 73.396 | 73.396 | 73.396 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.03 Output | 3.8472e-05 | 3.8472e-05 | 3.8472e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.16 Other | | 0.01021 | | | 0.01 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: 322830 ave 322830 max 322830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322830 Ave neighs/atom = 80.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735987351606, Press = 0.390317429839537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13087.283 -13087.283 -13260.868 -13260.868 335.81187 335.81187 67455.812 67455.812 734.73266 734.73266 77000 -13083.718 -13083.718 -13256.991 -13256.991 335.20898 335.20898 67608.353 67608.353 -661.99491 -661.99491 Loop time of 73.8344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.510 hours/ns, 13.544 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 | 73.681 | 73.681 | 73.681 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.03 Output | 3.5807e-05 | 3.5807e-05 | 3.5807e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 323128 ave 323128 max 323128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323128 Ave neighs/atom = 80.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766801781997, Press = -0.702092699308748 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13083.718 -13083.718 -13256.991 -13256.991 335.20898 335.20898 67608.353 67608.353 -661.99491 -661.99491 78000 -13086.564 -13086.564 -13260.088 -13260.088 335.69344 335.69344 67523.598 67523.598 137.06654 137.06654 Loop time of 73.642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.456 hours/ns, 13.579 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 | 73.489 | 73.489 | 73.489 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.03 Output | 3.7281e-05 | 3.7281e-05 | 3.7281e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322780 ave 322780 max 322780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322780 Ave neighs/atom = 80.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752130109869, Press = 0.781807653946696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13086.564 -13086.564 -13260.088 -13260.088 335.69344 335.69344 67523.598 67523.598 137.06654 137.06654 79000 -13091.55 -13091.55 -13260.224 -13260.224 326.3109 326.3109 67505.514 67505.514 180.30133 180.30133 Loop time of 73.8541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.515 hours/ns, 13.540 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 | 73.701 | 73.701 | 73.701 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.03 Output | 3.682e-05 | 3.682e-05 | 3.682e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323088 ave 323088 max 323088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323088 Ave neighs/atom = 80.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748007236855, Press = -0.202524105226 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13091.55 -13091.55 -13260.224 -13260.224 326.3109 326.3109 67505.514 67505.514 180.30133 180.30133 80000 -13086.17 -13086.17 -13255.467 -13255.467 327.51733 327.51733 67549.935 67549.935 29.693421 29.693421 Loop time of 73.8361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.510 hours/ns, 13.544 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 | 73.683 | 73.683 | 73.683 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.03 Output | 3.8292e-05 | 3.8292e-05 | 3.8292e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 323128 ave 323128 max 323128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323128 Ave neighs/atom = 80.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774688441138, Press = 0.364412421464222 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13086.17 -13086.17 -13255.467 -13255.467 327.51733 327.51733 67549.935 67549.935 29.693421 29.693421 81000 -13085.77 -13085.77 -13258.776 -13258.776 334.69013 334.69013 67489.498 67489.498 580.30935 580.30935 Loop time of 73.8598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.517 hours/ns, 13.539 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 | 73.707 | 73.707 | 73.707 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.03 Output | 3.8784e-05 | 3.8784e-05 | 3.8784e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323000 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781409547668, Press = -0.184505216680594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13085.77 -13085.77 -13258.776 -13258.776 334.69013 334.69013 67489.498 67489.498 580.30935 580.30935 82000 -13084.892 -13084.892 -13256.864 -13256.864 332.69192 332.69192 67642.225 67642.225 -1052.1518 -1052.1518 Loop time of 73.9201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.533 hours/ns, 13.528 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 | 73.767 | 73.767 | 73.767 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.03 Output | 3.7852e-05 | 3.7852e-05 | 3.7852e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.16 Other | | 0.01029 | | | 0.01 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: 323126 ave 323126 max 323126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323126 Ave neighs/atom = 80.7815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809073991516, Press = 0.15961292385678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13084.892 -13084.892 -13256.864 -13256.864 332.69192 332.69192 67642.225 67642.225 -1052.1518 -1052.1518 83000 -13092.09 -13092.09 -13259.77 -13259.77 324.38753 324.38753 67375.317 67375.317 1732.2254 1732.2254 Loop time of 73.8065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.502 hours/ns, 13.549 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 | 73.653 | 73.653 | 73.653 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.03 Output | 3.7059e-05 | 3.7059e-05 | 3.7059e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322786 ave 322786 max 322786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322786 Ave neighs/atom = 80.6965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792994009627, Press = 0.298962754615151 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13092.09 -13092.09 -13259.77 -13259.77 324.38753 324.38753 67375.317 67375.317 1732.2254 1732.2254 84000 -13086.464 -13086.464 -13258.579 -13258.579 332.96861 332.96861 67678.619 67678.619 -1551.2998 -1551.2998 Loop time of 73.843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.512 hours/ns, 13.542 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 | 73.69 | 73.69 | 73.69 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.03 Output | 3.8974e-05 | 3.8974e-05 | 3.8974e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.16 Other | | 0.01028 | | | 0.01 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: 323468 ave 323468 max 323468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323468 Ave neighs/atom = 80.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795626632007, Press = -0.500650438015758 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13086.464 -13086.464 -13258.579 -13258.579 332.96861 332.96861 67678.619 67678.619 -1551.2998 -1551.2998 85000 -13087.01 -13087.01 -13258.495 -13258.495 331.74946 331.74946 67497.955 67497.955 523.24981 523.24981 Loop time of 73.7774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.494 hours/ns, 13.554 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 | 73.624 | 73.624 | 73.624 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.03 Output | 3.713e-05 | 3.713e-05 | 3.713e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322560 ave 322560 max 322560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322560 Ave neighs/atom = 80.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785226511294, Press = 0.493834071780356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13087.01 -13087.01 -13258.495 -13258.495 331.74946 331.74946 67497.955 67497.955 523.24981 523.24981 86000 -13092.254 -13092.254 -13262.555 -13262.555 329.46015 329.46015 67515.209 67515.209 -10.740593 -10.740593 Loop time of 73.7621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.489 hours/ns, 13.557 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 | 73.609 | 73.609 | 73.609 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.03 Output | 3.9615e-05 | 3.9615e-05 | 3.9615e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 323168 ave 323168 max 323168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323168 Ave neighs/atom = 80.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787651872803, Press = -0.171004705174451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13092.254 -13092.254 -13262.555 -13262.555 329.46015 329.46015 67515.209 67515.209 -10.740593 -10.740593 87000 -13085.441 -13085.441 -13258.456 -13258.456 334.71006 334.71006 67550.805 67550.805 -90.269904 -90.269904 Loop time of 73.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.535 hours/ns, 13.527 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.774 | 73.774 | 73.774 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.03 Output | 3.711e-05 | 3.711e-05 | 3.711e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 322992 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 80.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779901879648, Press = 0.305285056779606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13085.441 -13085.441 -13258.456 -13258.456 334.71006 334.71006 67550.805 67550.805 -90.269904 -90.269904 88000 -13087.794 -13087.794 -13260.417 -13260.417 333.94977 333.94977 67452.181 67452.181 832.26641 832.26641 Loop time of 73.8862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.524 hours/ns, 13.534 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 | 73.733 | 73.733 | 73.733 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.03 Output | 3.8874e-05 | 3.8874e-05 | 3.8874e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323018 ave 323018 max 323018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323018 Ave neighs/atom = 80.7545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766131821828, Press = -0.20789161986956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13087.794 -13087.794 -13260.417 -13260.417 333.94977 333.94977 67452.181 67452.181 832.26641 832.26641 89000 -13081.118 -13081.118 -13256.131 -13256.131 338.57496 338.57496 67772.49 67772.49 -2374.6597 -2374.6597 Loop time of 73.7764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.493 hours/ns, 13.554 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 | 73.623 | 73.623 | 73.623 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.03 Output | 3.8843e-05 | 3.8843e-05 | 3.8843e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 323056 ave 323056 max 323056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323056 Ave neighs/atom = 80.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796613482093, Press = 0.331394037932145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13081.118 -13081.118 -13256.131 -13256.131 338.57496 338.57496 67772.49 67772.49 -2374.6597 -2374.6597 90000 -13085.334 -13085.334 -13259.276 -13259.276 336.50386 336.50386 67452.31 67452.31 964.16581 964.16581 Loop time of 73.8495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 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 | 73.696 | 73.696 | 73.696 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.03 Output | 5.6076e-05 | 5.6076e-05 | 5.6076e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01028 | | | 0.01 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: 322290 ave 322290 max 322290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322290 Ave neighs/atom = 80.5725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813183235747, Press = 0.213762257085147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13085.334 -13085.334 -13259.276 -13259.276 336.50386 336.50386 67452.31 67452.31 964.16581 964.16581 91000 -13087.995 -13087.995 -13259.113 -13259.113 331.03906 331.03906 67590.4 67590.4 -620.70187 -620.70187 Loop time of 73.8412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.511 hours/ns, 13.543 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 | 73.688 | 73.688 | 73.688 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.03 Output | 3.7682e-05 | 3.7682e-05 | 3.7682e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323234 ave 323234 max 323234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323234 Ave neighs/atom = 80.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830321013015, Press = -0.135660429071113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13087.995 -13087.995 -13259.113 -13259.113 331.03906 331.03906 67590.4 67590.4 -620.70187 -620.70187 92000 -13083.846 -13083.846 -13257.611 -13257.611 336.1602 336.1602 67504.281 67504.281 482.79584 482.79584 Loop time of 73.7867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.496 hours/ns, 13.553 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 | 73.634 | 73.634 | 73.634 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.03 Output | 3.8453e-05 | 3.8453e-05 | 3.8453e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322780 ave 322780 max 322780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322780 Ave neighs/atom = 80.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850048529437, Press = 0.389234090838467 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13083.846 -13083.846 -13257.611 -13257.611 336.1602 336.1602 67504.281 67504.281 482.79584 482.79584 93000 -13086.992 -13086.992 -13257.923 -13257.923 330.67775 330.67775 67552.853 67552.853 -92.019072 -92.019072 Loop time of 73.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.497 hours/ns, 13.552 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 | 73.636 | 73.636 | 73.636 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.03 Output | 3.8893e-05 | 3.8893e-05 | 3.8893e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.16 Other | | 0.01023 | | | 0.01 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: 323064 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871071916554, Press = -0.23173704206381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13086.992 -13086.992 -13257.923 -13257.923 330.67775 330.67775 67552.853 67552.853 -92.019072 -92.019072 94000 -13090.056 -13090.056 -13263.702 -13263.702 335.92879 335.92879 67548.832 67548.832 -469.061 -469.061 Loop time of 73.9803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.550 hours/ns, 13.517 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 | 73.827 | 73.827 | 73.827 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.03 Output | 3.8542e-05 | 3.8542e-05 | 3.8542e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 322890 ave 322890 max 322890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322890 Ave neighs/atom = 80.7225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873267631275, Press = 0.500525415804115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13090.056 -13090.056 -13263.702 -13263.702 335.92879 335.92879 67548.832 67548.832 -469.061 -469.061 95000 -13086.231 -13086.231 -13262.403 -13262.403 340.81626 340.81626 67425.904 67425.904 1097.734 1097.734 Loop time of 73.8511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 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 | 73.698 | 73.698 | 73.698 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.03 Output | 3.5948e-05 | 3.5948e-05 | 3.5948e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 322908 ave 322908 max 322908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322908 Ave neighs/atom = 80.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864128654978, Press = -0.500917210711193 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13086.231 -13086.231 -13262.403 -13262.403 340.81626 340.81626 67425.904 67425.904 1097.734 1097.734 96000 -13090.392 -13090.392 -13262.992 -13262.992 333.90527 333.90527 67589.488 67589.488 -859.32701 -859.32701 Loop time of 73.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.530 hours/ns, 13.530 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.755 | 73.755 | 73.755 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.03 Output | 3.712e-05 | 3.712e-05 | 3.712e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323224 ave 323224 max 323224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323224 Ave neighs/atom = 80.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868831108017, Press = 0.24584353060173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13090.392 -13090.392 -13262.992 -13262.992 333.90527 333.90527 67589.488 67589.488 -859.32701 -859.32701 97000 -13088.59 -13088.59 -13262.537 -13262.537 336.51229 336.51229 67479.993 67479.993 412.43386 412.43386 Loop time of 73.7006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.472 hours/ns, 13.568 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 | 73.548 | 73.548 | 73.548 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.03 Output | 3.8212e-05 | 3.8212e-05 | 3.8212e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.16 Other | | 0.01022 | | | 0.01 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: 322840 ave 322840 max 322840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322840 Ave neighs/atom = 80.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873595821889, Press = 0.181169177617623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13088.59 -13088.59 -13262.537 -13262.537 336.51229 336.51229 67479.993 67479.993 412.43386 412.43386 98000 -13085.805 -13085.805 -13258.95 -13258.95 334.96032 334.96032 67604.533 67604.533 -812.91449 -812.91449 Loop time of 73.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 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 | 73.582 | 73.582 | 73.582 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.03 Output | 3.8393e-05 | 3.8393e-05 | 3.8393e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.16 Other | | 0.01029 | | | 0.01 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: 323138 ave 323138 max 323138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323138 Ave neighs/atom = 80.7845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88888863869, Press = -0.12976147421223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13085.805 -13085.805 -13258.95 -13258.95 334.96032 334.96032 67604.533 67604.533 -812.91449 -812.91449 99000 -13087.136 -13087.136 -13260.787 -13260.787 335.93949 335.93949 67490.392 67490.392 391.97567 391.97567 Loop time of 73.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.528 hours/ns, 13.532 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 | 73.747 | 73.747 | 73.747 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.03 Output | 3.6889e-05 | 3.6889e-05 | 3.6889e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322742 ave 322742 max 322742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322742 Ave neighs/atom = 80.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891147074476, Press = 0.553537658889016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13087.136 -13087.136 -13260.787 -13260.787 335.93949 335.93949 67490.392 67490.392 391.97567 391.97567 100000 -13083.116 -13083.116 -13257.618 -13257.618 337.58645 337.58645 67586.022 67586.022 -361.347 -361.347 Loop time of 73.7369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 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 | 73.584 | 73.584 | 73.584 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.03 Output | 3.7571e-05 | 3.7571e-05 | 3.7571e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 323104 ave 323104 max 323104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323104 Ave neighs/atom = 80.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913866735905, Press = -0.541590092132265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13083.116 -13083.116 -13257.618 -13257.618 337.58645 337.58645 67586.022 67586.022 -361.347 -361.347 101000 -13084.703 -13084.703 -13259.506 -13259.506 338.16941 338.16941 67569.111 67569.111 -341.28843 -341.28843 Loop time of 73.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.499 hours/ns, 13.551 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 | 73.642 | 73.642 | 73.642 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.03 Output | 3.8021e-05 | 3.8021e-05 | 3.8021e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 322890 ave 322890 max 322890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322890 Ave neighs/atom = 80.7225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92102440715, Press = 0.599447289920643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13084.703 -13084.703 -13259.506 -13259.506 338.16941 338.16941 67569.111 67569.111 -341.28843 -341.28843 102000 -13092.133 -13092.133 -13264.207 -13264.207 332.88899 332.88899 67492.345 67492.345 154.78322 154.78322 Loop time of 73.5612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.434 hours/ns, 13.594 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 | 73.408 | 73.408 | 73.408 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021821 | 0.021821 | 0.021821 | 0.0 | 0.03 Output | 3.7581e-05 | 3.7581e-05 | 3.7581e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 322984 ave 322984 max 322984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322984 Ave neighs/atom = 80.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92195798545, Press = -0.039998909100839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13092.133 -13092.133 -13264.207 -13264.207 332.88899 332.88899 67492.345 67492.345 154.78322 154.78322 103000 -13086.981 -13086.981 -13258.594 -13258.594 331.99706 331.99706 67569.844 67569.844 -330.66298 -330.66298 Loop time of 73.7925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.498 hours/ns, 13.552 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 | 73.64 | 73.64 | 73.64 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.03 Output | 3.8573e-05 | 3.8573e-05 | 3.8573e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.16 Other | | 0.01025 | | | 0.01 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: 323070 ave 323070 max 323070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323070 Ave neighs/atom = 80.7675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907713371833, Press = 0.263417151863262 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13086.981 -13086.981 -13258.594 -13258.594 331.99706 331.99706 67569.844 67569.844 -330.66298 -330.66298 104000 -13091.613 -13091.613 -13263.546 -13263.546 332.61589 332.61589 67472.369 67472.369 391.659 391.659 Loop time of 73.7382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.483 hours/ns, 13.561 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 | 73.585 | 73.585 | 73.585 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.03 Output | 3.671e-05 | 3.671e-05 | 3.671e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.16 Other | | 0.01027 | | | 0.01 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: 322910 ave 322910 max 322910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322910 Ave neighs/atom = 80.7275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896874365388, Press = -0.0746152194606341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13091.613 -13091.613 -13263.546 -13263.546 332.61589 332.61589 67472.369 67472.369 391.659 391.659 105000 -13086.639 -13086.639 -13259.61 -13259.61 334.62476 334.62476 67680.535 67680.535 -1687.0171 -1687.0171 Loop time of 73.8304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.508 hours/ns, 13.545 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 | 73.677 | 73.677 | 73.677 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.03 Output | 3.8182e-05 | 3.8182e-05 | 3.8182e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 323000 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887878537557, Press = 0.299743108657612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13086.639 -13086.639 -13259.61 -13259.61 334.62476 334.62476 67680.535 67680.535 -1687.0171 -1687.0171 106000 -13085.531 -13085.531 -13257.534 -13257.534 332.75075 332.75075 67400.702 67400.702 1587.6399 1587.6399 Loop time of 73.6746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.465 hours/ns, 13.573 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.522 | 73.522 | 73.522 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.03 Output | 3.8553e-05 | 3.8553e-05 | 3.8553e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 322550 ave 322550 max 322550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322550 Ave neighs/atom = 80.6375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907809508672, Press = 0.147361895996523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13085.531 -13085.531 -13257.534 -13257.534 332.75075 332.75075 67400.702 67400.702 1587.6399 1587.6399 107000 -13088.672 -13088.672 -13258.213 -13258.213 327.98918 327.98918 67614.255 67614.255 -924.31818 -924.31818 Loop time of 73.9554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.803 | 73.803 | 73.803 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.03 Output | 3.8492e-05 | 3.8492e-05 | 3.8492e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.16 Other | | 0.01028 | | | 0.01 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: 323638 ave 323638 max 323638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323638 Ave neighs/atom = 80.9095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920546632823, Press = -0.0224897014931307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13088.672 -13088.672 -13258.213 -13258.213 327.98918 327.98918 67614.255 67614.255 -924.31818 -924.31818 108000 -13083.681 -13083.681 -13256.011 -13256.011 333.38491 333.38491 67484.506 67484.506 757.96846 757.96846 Loop time of 73.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.477 hours/ns, 13.565 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 | 73.564 | 73.564 | 73.564 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.03 Output | 3.8923e-05 | 3.8923e-05 | 3.8923e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.16 Other | | 0.01028 | | | 0.01 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: 322694 ave 322694 max 322694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322694 Ave neighs/atom = 80.6735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929328048812, Press = 0.310816826432202 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13083.681 -13083.681 -13256.011 -13256.011 333.38491 333.38491 67484.506 67484.506 757.96846 757.96846 109000 -13087.745 -13087.745 -13255.353 -13255.353 324.24767 324.24767 67551.705 67551.705 -3.535601 -3.535601 Loop time of 73.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.509 hours/ns, 13.544 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 | 73.679 | 73.679 | 73.679 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 0.03 Output | 3.5187e-05 | 3.5187e-05 | 3.5187e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 323230 ave 323230 max 323230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323230 Ave neighs/atom = 80.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936286777734, Press = -0.119643132185732 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13087.745 -13087.745 -13255.353 -13255.353 324.24767 324.24767 67551.705 67551.705 -3.535601 -3.535601 110000 -13092.318 -13092.318 -13262.323 -13262.323 328.88631 328.88631 67537.56 67537.56 -267.89711 -267.89711 Loop time of 73.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.487 hours/ns, 13.558 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 | 73.602 | 73.602 | 73.602 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.03 Output | 3.714e-05 | 3.714e-05 | 3.714e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 322942 ave 322942 max 322942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322942 Ave neighs/atom = 80.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941726884178, Press = 0.384309231174866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13092.318 -13092.318 -13262.323 -13262.323 328.88631 328.88631 67537.56 67537.56 -267.89711 -267.89711 111000 -13086.663 -13086.663 -13260.815 -13260.815 336.90986 336.90986 67402.899 67402.899 1453.7976 1453.7976 Loop time of 73.8494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 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 | 73.696 | 73.696 | 73.696 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.03 Output | 3.709e-05 | 3.709e-05 | 3.709e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 322956 ave 322956 max 322956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322956 Ave neighs/atom = 80.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9441649625, Press = -0.25198167298181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13086.663 -13086.663 -13260.815 -13260.815 336.90986 336.90986 67402.899 67402.899 1453.7976 1453.7976 112000 -13085.076 -13085.076 -13257.865 -13257.865 334.27274 334.27274 67670.649 67670.649 -1447.2948 -1447.2948 Loop time of 73.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.530 hours/ns, 13.530 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 | 73.754 | 73.754 | 73.754 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.03 Output | 3.4165e-05 | 3.4165e-05 | 3.4165e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.16 Other | | 0.01026 | | | 0.01 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: 323338 ave 323338 max 323338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323338 Ave neighs/atom = 80.8345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973866527521, Press = 0.258381448144011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13085.076 -13085.076 -13257.865 -13257.865 334.27274 334.27274 67670.649 67670.649 -1447.2948 -1447.2948 113000 -13086.714 -13086.714 -13257.901 -13257.901 331.17191 331.17191 67455.643 67455.643 1015.2232 1015.2232 Loop time of 73.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.488 hours/ns, 13.558 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 | 73.603 | 73.603 | 73.603 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.16 Other | | 0.01024 | | | 0.01 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: 322530 ave 322530 max 322530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322530 Ave neighs/atom = 80.6325 Neighbor list builds = 0 Dangerous builds = 0 67533.19931037 LAMMPS calculation completed