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 = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.250676169 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_618133763375_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 66167.251 66167.251 2446.1433 2446.1433 1000 -13120.371 -13120.371 -13281.435 -13281.435 311.58946 311.58946 67342.323 67342.323 463.57522 463.57522 Loop time of 369.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.670 hours/ns, 2.706 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.65 | 368.65 | 368.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.04 Output | 0.00031365 | 0.00031365 | 0.00031365 | 0.0 | 0.00 Modify | 0.70878 | 0.70878 | 0.70878 | 0.0 | 0.19 Other | | 0.09992 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13281.435 311.58946 311.58946 67342.323 67342.323 463.57522 463.57522 2000 -13137.101 -13137.101 -13284.813 -13284.813 285.75715 285.75715 67337.602 67337.602 58.060376 58.060376 Loop time of 408.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.466 hours/ns, 2.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.45 | 407.45 | 407.45 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.04 Output | 0.00023028 | 0.00023028 | 0.00023028 | 0.0 | 0.00 Modify | 0.76255 | 0.76255 | 0.76255 | 0.0 | 0.19 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312660 ave 312660 max 312660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312660 Ave neighs/atom = 78.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13284.813 285.75715 285.75715 67337.602 67337.602 58.060376 58.060376 3000 -13126.321 -13126.321 -13273.069 -13273.069 283.8937 283.8937 67374.434 67374.434 376.75165 376.75165 Loop time of 405.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.501 hours/ns, 2.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404 | 404 | 404 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15575 | 0.15575 | 0.15575 | 0.0 | 0.04 Output | 0.00032962 | 0.00032962 | 0.00032962 | 0.0 | 0.00 Modify | 0.74909 | 0.74909 | 0.74909 | 0.0 | 0.18 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312670 ave 312670 max 312670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312670 Ave neighs/atom = 78.1675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 67374.434 376.75165 376.75165 4000 -13134.173 -13134.173 -13282.274 -13282.274 286.51194 286.51194 67346.667 67346.667 54.358031 54.358031 Loop time of 406.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.829 hours/ns, 2.462 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.18 | 405.18 | 405.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15617 | 0.15617 | 0.15617 | 0.0 | 0.04 Output | 0.00027095 | 0.00027095 | 0.00027095 | 0.0 | 0.00 Modify | 0.74854 | 0.74854 | 0.74854 | 0.0 | 0.18 Other | | 0.1025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312670 ave 312670 max 312670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312670 Ave neighs/atom = 78.1675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13282.274 286.51194 286.51194 67346.667 67346.667 54.358031 54.358031 5000 -13130.375 -13130.375 -13279.974 -13279.974 289.40856 289.40856 67365.977 67365.977 81.276779 81.276779 Loop time of 407.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.285 hours/ns, 2.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.81 | 406.81 | 406.81 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15726 | 0.15726 | 0.15726 | 0.0 | 0.04 Output | 0.00026163 | 0.00026163 | 0.00026163 | 0.0 | 0.00 Modify | 0.75689 | 0.75689 | 0.75689 | 0.0 | 0.19 Other | | 0.1038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312546 ave 312546 max 312546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312546 Ave neighs/atom = 78.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.097986227495, Press = -251.745245498673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 81.276779 81.276779 6000 -13129.896 -13129.896 -13279.665 -13279.665 289.73857 289.73857 67427.022 67427.022 -572.94268 -572.94268 Loop time of 406.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.915 hours/ns, 2.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.45 | 405.45 | 405.45 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15792 | 0.15792 | 0.15792 | 0.0 | 0.04 Output | 0.00022646 | 0.00022646 | 0.00022646 | 0.0 | 0.00 Modify | 0.78335 | 0.78335 | 0.78335 | 0.0 | 0.19 Other | | 0.1026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312648 ave 312648 max 312648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312648 Ave neighs/atom = 78.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646451396385, Press = -30.8600603049542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13279.665 289.73857 289.73857 67427.022 67427.022 -572.94268 -572.94268 7000 -13132.527 -13132.527 -13284.459 -13284.459 293.92341 293.92341 67483.828 67483.828 -1588.7063 -1588.7063 Loop time of 410.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.104 hours/ns, 2.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.72 | 409.72 | 409.72 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.04 Output | 0.0002623 | 0.0002623 | 0.0002623 | 0.0 | 0.00 Modify | 0.79443 | 0.79443 | 0.79443 | 0.0 | 0.19 Other | | 0.1036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312520 ave 312520 max 312520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312520 Ave neighs/atom = 78.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165381665566, Press = -4.38308124857051 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -1588.7063 -1588.7063 8000 -13129.33 -13129.33 -13284.757 -13284.757 300.68428 300.68428 67430.231 67430.231 -904.87409 -904.87409 Loop time of 408.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.359 hours/ns, 2.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.04 | 407.04 | 407.04 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.78778 | 0.78778 | 0.78778 | 0.0 | 0.19 Other | | 0.1029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312506 ave 312506 max 312506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312506 Ave neighs/atom = 78.1265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965996216395, Press = 5.68985731099936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13284.757 300.68428 300.68428 67430.231 67430.231 -904.87409 -904.87409 9000 -13130.149 -13130.149 -13280.064 -13280.064 290.01979 290.01979 67344.847 67344.847 302.60733 302.60733 Loop time of 407.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.135 hours/ns, 2.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.25 | 406.25 | 406.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.04 Output | 0.00018763 | 0.00018763 | 0.00018763 | 0.0 | 0.00 Modify | 0.77831 | 0.77831 | 0.77831 | 0.0 | 0.19 Other | | 0.1032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312542 ave 312542 max 312542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312542 Ave neighs/atom = 78.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159432084592, Press = 2.56578241780814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13280.064 290.01979 290.01979 67344.847 67344.847 302.60733 302.60733 10000 -13132.541 -13132.541 -13282.563 -13282.563 290.22804 290.22804 67319.96 67319.96 404.7888 404.7888 Loop time of 408.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.346 hours/ns, 2.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.99 | 406.99 | 406.99 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.04 Output | 0.00024487 | 0.00024487 | 0.00024487 | 0.0 | 0.00 Modify | 0.79038 | 0.79038 | 0.79038 | 0.0 | 0.19 Other | | 0.1044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312582 ave 312582 max 312582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312582 Ave neighs/atom = 78.1455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46392966384, Press = -2.15656792188561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13282.563 290.22804 290.22804 67319.96 67319.96 404.7888 404.7888 11000 -13128.405 -13128.405 -13280.932 -13280.932 295.07443 295.07443 67355.448 67355.448 179.07235 179.07235 Loop time of 413.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.801 hours/ns, 2.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.22 | 412.22 | 412.22 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15939 | 0.15939 | 0.15939 | 0.0 | 0.04 Output | 0.0001889 | 0.0001889 | 0.0001889 | 0.0 | 0.00 Modify | 0.79623 | 0.79623 | 0.79623 | 0.0 | 0.19 Other | | 0.1036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312648 ave 312648 max 312648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312648 Ave neighs/atom = 78.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.34378414091, Press = -4.6616823570257 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13280.932 295.07443 295.07443 67355.448 67355.448 179.07235 179.07235 12000 -13133.751 -13133.751 -13282.299 -13282.299 287.37546 287.37546 67378.631 67378.631 -204.00189 -204.00189 Loop time of 408.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.439 hours/ns, 2.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.34 | 407.34 | 407.34 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15688 | 0.15688 | 0.15688 | 0.0 | 0.04 Output | 0.0002627 | 0.0002627 | 0.0002627 | 0.0 | 0.00 Modify | 0.78149 | 0.78149 | 0.78149 | 0.0 | 0.19 Other | | 0.1038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312600 ave 312600 max 312600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312600 Ave neighs/atom = 78.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119570974984, Press = -6.83944665425736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13133.751 -13133.751 -13282.299 -13282.299 287.37546 287.37546 67378.631 67378.631 -204.00189 -204.00189 13000 -13128.037 -13128.037 -13281.464 -13281.464 296.81525 296.81525 67505.958 67505.958 -1509.0601 -1509.0601 Loop time of 409.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.742 hours/ns, 2.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.42 | 408.42 | 408.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.04 Output | 0.00019359 | 0.00019359 | 0.00019359 | 0.0 | 0.00 Modify | 0.78846 | 0.78846 | 0.78846 | 0.0 | 0.19 Other | | 0.1036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312596 ave 312596 max 312596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312596 Ave neighs/atom = 78.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.247836243361, Press = -5.0159985543142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13128.037 -13128.037 -13281.464 -13281.464 296.81525 296.81525 67505.958 67505.958 -155845 -382.45845 14000 -13150.151 -13150.151 -13291.838 -13291.838 274.10428 274.10428 67340.3 67340.3 -664.36358 -664.36358 Loop time of 394.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.478 hours/ns, 2.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.06 | 393.06 | 393.06 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.04 Output | 0.00023423 | 0.00023423 | 0.00023423 | 0.0 | 0.00 Modify | 0.79876 | 0.79876 | 0.79876 | 0.0 | 0.20 Other | | 0.1037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312572 ave 312572 max 312572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312572 Ave neighs/atom = 78.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.600942112122, Press = 1.18247717076319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13150.151 -13150.151 -13291.838 -13291.838 274.10428 274.10428 67340.3 67340.3 -664.36358 -664.36358 15000 -13156.546 -13156.546 -13294.48 -13294.48 266.84272 266.84272 67347.278 67347.278 -1000.1118 -1000.1118 Loop time of 387.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.631 hours/ns, 2.581 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.43 | 386.43 | 386.43 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15647 | 0.15647 | 0.15647 | 0.0 | 0.04 Output | 0.00024433 | 0.00024433 | 0.00024433 | 0.0 | 0.00 Modify | 0.78408 | 0.78408 | 0.78408 | 0.0 | 0.20 Other | | 0.1022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312594 ave 312594 max 312594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312594 Ave neighs/atom = 78.1485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.5172998682, Press = -0.801416101478398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13156.546 -13156.546 -13294.48 -13294.48 266.84272 266.84272 67347.278 67347.278 -1000.1118 -1000.1118 16000 -13150.538 -13150.538 -13291.174 -13291.174 272.06975 272.06975 67362.887 67362.887 -879.39241 -879.39241 Loop time of 389.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.265 hours/ns, 2.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.71 | 388.71 | 388.71 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.04 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.78134 | 0.78134 | 0.78134 | 0.0 | 0.20 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312618 ave 312618 max 312618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312618 Ave neighs/atom = 78.1545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.516448985963, Press = -1.53567674719223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13150.538 -13150.538 -13291.174 -13291.174 272.06975 272.06975 67362.887 67362.887 -879.39241 -879.39241 17000 -13154.179 -13154.179 -13294.396 -13294.396 271.2589 271.2589 67291.647 67291.647 -273.58086 -273.58086 Loop time of 388.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.875 hours/ns, 2.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.31 | 387.31 | 387.31 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15676 | 0.15676 | 0.15676 | 0.0 | 0.04 Output | 0.00029389 | 0.00029389 | 0.00029389 | 0.0 | 0.00 Modify | 0.78316 | 0.78316 | 0.78316 | 0.0 | 0.20 Other | | 0.103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312564 ave 312564 max 312564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312564 Ave neighs/atom = 78.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.452668615443, Press = -0.444680088560306 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13154.179 -13154.179 -13294.396 -13294.396 271.2589 271.2589 67291.647 67291.647 -273.58086 -273.58086 18000 -13150.023 -13150.023 -13292.491 -13292.491 275.61376 275.61376 67268.649 67268.649 198.48416 198.48416 Loop time of 383.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.538 hours/ns, 2.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.51 | 382.51 | 382.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.04 Output | 0.00018844 | 0.00018844 | 0.00018844 | 0.0 | 0.00 Modify | 0.77076 | 0.77076 | 0.77076 | 0.0 | 0.20 Other | | 0.1016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312548 ave 312548 max 312548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312548 Ave neighs/atom = 78.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.439514073351, Press = -0.245073207011561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13150.023 -13150.023 -13292.491 -13292.491 275.61376 275.61376 67268.649 67268.649 198.48416 198.48416 19000 -13147.845 -13147.845 -13289.633 -13289.633 274.29722 274.29722 67243.678 67243.678 699.91632 699.91632 Loop time of 390.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.605 hours/ns, 2.558 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.92 | 389.92 | 389.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.04 Output | 0.0001903 | 0.0001903 | 0.0001903 | 0.0 | 0.00 Modify | 0.78977 | 0.78977 | 0.78977 | 0.0 | 0.20 Other | | 0.1029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312620 ave 312620 max 312620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312620 Ave neighs/atom = 78.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.475461845103, Press = 0.467128179354822 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13147.845 -13147.845 -13289.633 -13289.633 274.29722 274.29722 67243.678 67243.678 699.91632 699.91632 20000 -13153.203 -13153.203 -13290.841 -13290.841 266.26859 266.26859 67193.483 67193.483 1064.5172 1064.5172 Loop time of 388.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.002 hours/ns, 2.572 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.76 | 387.76 | 387.76 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.04 Output | 0.00018731 | 0.00018731 | 0.00018731 | 0.0 | 0.00 Modify | 0.78759 | 0.78759 | 0.78759 | 0.0 | 0.20 Other | | 0.1036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312686 ave 312686 max 312686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312686 Ave neighs/atom = 78.1715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.628560719461, Press = 0.958670632106275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13153.203 -13153.203 -13290.841 -13290.841 266.26859 266.26859 67193.483 67193.483 1064.5172 1064.5172 21000 -13149.11 -13149.11 -13290.978 -13290.978 274.45465 274.45465 67159.854 67159.854 1480.0801 1480.0801 Loop time of 384.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.769 hours/ns, 2.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.34 | 383.34 | 383.34 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.04 Output | 0.0001912 | 0.0001912 | 0.0001912 | 0.0 | 0.00 Modify | 0.77481 | 0.77481 | 0.77481 | 0.0 | 0.20 Other | | 0.1029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312680 ave 312680 max 312680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312680 Ave neighs/atom = 78.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.713995452572, Press = 2.02419320992729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13149.11 -13149.11 -13290.978 -13290.978 274.45465 274.45465 67159.854 67159.854 1480.0801 1480.0801 22000 -13153.37 -13153.37 -13293.683 -13293.683 271.44473 271.44473 67163.583 67163.583 1208.3813 1208.3813 Loop time of 387.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.590 hours/ns, 2.582 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.29 | 386.29 | 386.29 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15708 | 0.15708 | 0.15708 | 0.0 | 0.04 Output | 0.00018773 | 0.00018773 | 0.00018773 | 0.0 | 0.00 Modify | 0.77636 | 0.77636 | 0.77636 | 0.0 | 0.20 Other | | 0.1023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312614 ave 312614 max 312614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312614 Ave neighs/atom = 78.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759052478153, Press = 2.49315959968526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13153.37 -13153.37 -13293.683 -13293.683 271.44473 271.44473 67163.583 67163.583 1208.3813 1208.3813 23000 -13149.927 -13149.927 -13291.667 -13291.667 274.20682 274.20682 67265.946 67265.946 210.63713 210.63713 Loop time of 393.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.337 hours/ns, 2.541 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.55 | 392.55 | 392.55 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.04 Output | 0.00025647 | 0.00025647 | 0.00025647 | 0.0 | 0.00 Modify | 0.79471 | 0.79471 | 0.79471 | 0.0 | 0.20 Other | | 0.1041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312628 ave 312628 max 312628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312628 Ave neighs/atom = 78.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86233594588, Press = 1.49677819035067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13149.927 -13149.927 -13291.667 -13291.667 274.20682 274.20682 67265.946 67265.946 210.63713 210.63713 24000 -13156.535 -13156.535 -13295.614 -13295.614 269.05732 269.05732 67268.555 67268.555 -116.65249 -116.65249 Loop time of 391.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.859 hours/ns, 2.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.83 | 390.83 | 390.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.04 Output | 0.00026231 | 0.00026231 | 0.00026231 | 0.0 | 0.00 Modify | 0.79667 | 0.79667 | 0.79667 | 0.0 | 0.20 Other | | 0.104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312616 ave 312616 max 312616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312616 Ave neighs/atom = 78.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828608486613, Press = 1.37606067563147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13156.535 -13156.535 -13295.614 -13295.614 269.05732 269.05732 67268.555 67268.555 -116.65249 -116.65249 25000 -13153.495 -13153.495 -13293.558 -13293.558 270.95976 270.95976 67305.738 67305.738 -412.07596 -412.07596 Loop time of 392.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.936 hours/ns, 2.550 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.11 | 391.11 | 391.11 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15823 | 0.15823 | 0.15823 | 0.0 | 0.04 Output | 0.00018922 | 0.00018922 | 0.00018922 | 0.0 | 0.00 Modify | 0.79197 | 0.79197 | 0.79197 | 0.0 | 0.20 Other | | 0.1039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312558 ave 312558 max 312558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312558 Ave neighs/atom = 78.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844121719369, Press = 0.167943964430667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13153.495 -13153.495 -13293.558 -13293.558 270.95976 270.95976 67305.738 67305.738 -412.07596 -412.07596 26000 -13148.843 -13148.843 -13291.116 -13291.116 275.23829 275.23829 67347.379 67347.379 -637.6204 -637.6204 Loop time of 392.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.084 hours/ns, 2.546 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.65 | 391.65 | 391.65 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.04 Output | 0.00018804 | 0.00018804 | 0.00018804 | 0.0 | 0.00 Modify | 0.79017 | 0.79017 | 0.79017 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312640 ave 312640 max 312640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312640 Ave neighs/atom = 78.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885919870545, Press = -0.0333317002613093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13148.843 -13148.843 -13291.116 -13291.116 275.23829 275.23829 67347.379 67347.379 -637.6204 -637.6204 27000 -13152.753 -13152.753 -13293.417 -13293.417 272.12392 272.12392 67339.413 67339.413 -777.42264 -777.42264 Loop time of 396.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.156 hours/ns, 2.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.49 | 395.49 | 395.49 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.04 Output | 0.00018869 | 0.00018869 | 0.00018869 | 0.0 | 0.00 Modify | 0.80289 | 0.80289 | 0.80289 | 0.0 | 0.20 Other | | 0.1047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312540 ave 312540 max 312540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312540 Ave neighs/atom = 78.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979418438818, Press = -1.24912714151005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13152.753 -13152.753 -13293.417 -13293.417 272.12392 272.12392 67339.413 67339.413 -777.42264 -777.42264 28000 -13148.63 -13148.63 -13289.411 -13289.411 272.35103 272.35103 67304.906 67304.906 -64.789823 -64.789823 Loop time of 395.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.739 hours/ns, 2.531 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.99 | 393.99 | 393.99 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.04 Output | 0.00023867 | 0.00023867 | 0.00023867 | 0.0 | 0.00 Modify | 0.80184 | 0.80184 | 0.80184 | 0.0 | 0.20 Other | | 0.1046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312484 ave 312484 max 312484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312484 Ave neighs/atom = 78.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.021674468348, Press = -0.915587066607631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13148.63 -13148.63 -13289.411 -13289.411 272.35103 272.35103 67304.906 67304.906 -64.789823 -64.789823 29000 -13153.369 -13153.369 -13293.662 -13293.662 271.4056 271.4056 67265.579 67265.579 68.498333 68.498333 Loop time of 386.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.271 hours/ns, 2.590 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.14 | 385.14 | 385.14 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.04 Output | 0.00018581 | 0.00018581 | 0.00018581 | 0.0 | 0.00 Modify | 0.77686 | 0.77686 | 0.77686 | 0.0 | 0.20 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312546 ave 312546 max 312546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312546 Ave neighs/atom = 78.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.053739778814, Press = -0.534530235860702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13153.369 -13153.369 -13293.662 -13293.662 271.4056 271.4056 67265.579 67265.579 68.498333 68.498333 30000 -13151.323 -13151.323 -13292.374 -13292.374 272.87205 272.87205 67244.037 67244.037 404.83065 404.83065 Loop time of 388.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.904 hours/ns, 2.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.43 | 387.43 | 387.43 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.04 Output | 0.00018928 | 0.00018928 | 0.00018928 | 0.0 | 0.00 Modify | 0.77136 | 0.77136 | 0.77136 | 0.0 | 0.20 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312598 ave 312598 max 312598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312598 Ave neighs/atom = 78.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.056262618074, Press = -0.26213595840042 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13151.323 -13151.323 -13292.374 -13292.374 272.87205 272.87205 67244.037 67244.037 404.83065 404.83065 31000 -13155.474 -13155.474 -13294.306 -13294.306 268.58011 268.58011 67237.582 67237.582 286.44347 286.44347 Loop time of 393.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.170 hours/ns, 2.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.95 | 391.95 | 391.95 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.04 Output | 0.00018776 | 0.00018776 | 0.00018776 | 0.0 | 0.00 Modify | 0.79857 | 0.79857 | 0.79857 | 0.0 | 0.20 Other | | 0.1041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312600 ave 312600 max 312600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312600 Ave neighs/atom = 78.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.064100995971, Press = 0.261912399895501 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13155.474 -13155.474 -13294.306 -13294.306 268.58011 268.58011 67237.582 67237.582 286.44347 286.44347 32000 -13149.808 -13149.808 -13293.74 -13293.74 278.44507 278.44507 67275.371 67275.371 42.510704 42.510704 Loop time of 397.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.293 hours/ns, 2.519 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.98 | 395.98 | 395.98 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.04 Output | 0.00022859 | 0.00022859 | 0.00022859 | 0.0 | 0.00 Modify | 0.8136 | 0.8136 | 0.8136 | 0.0 | 0.20 Other | | 0.1039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312542 ave 312542 max 312542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312542 Ave neighs/atom = 78.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036920344678, Press = 0.478744059099164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13149.808 -13149.808 -13293.74 -13293.74 278.44507 278.44507 67275.371 67275.371 42.510704 42.510704 33000 -13153.122 -13153.122 -13292.898 -13292.898 270.40584 270.40584 67245.795 67245.795 294.45992 294.45992 Loop time of 387.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.546 hours/ns, 2.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.12 | 386.12 | 386.12 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.04 Output | 0.00031748 | 0.00031748 | 0.00031748 | 0.0 | 0.00 Modify | 0.78243 | 0.78243 | 0.78243 | 0.0 | 0.20 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312600 ave 312600 max 312600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312600 Ave neighs/atom = 78.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04067718022, Press = 0.411838168697848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13153.122 -13153.122 -13292.898 -13292.898 270.40584 270.40584 67245.795 67245.795 294.45992 294.45992 34000 -13149.246 -13149.246 -13291.981 -13291.981 276.13105 276.13105 67250.69 67250.69 402.48603 402.48603 Loop time of 388.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.931 hours/ns, 2.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.5 | 387.5 | 387.5 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.04 Output | 0.00025655 | 0.00025655 | 0.00025655 | 0.0 | 0.00 Modify | 0.78606 | 0.78606 | 0.78606 | 0.0 | 0.20 Other | | 0.1032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312632 ave 312632 max 312632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312632 Ave neighs/atom = 78.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047399585493, Press = 1.04361204691392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13149.246 -13149.246 -13291.981 -13291.981 276.13105 276.13105 67250.69 67250.69 402.48603 402.48603 35000 -13153.189 -13153.189 -13291.48 -13291.48 267.53279 267.53279 67242.369 67242.369 483.35991 483.35991 Loop time of 393.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.174 hours/ns, 2.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.96 | 391.96 | 391.96 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.04 Output | 0.00023896 | 0.00023896 | 0.00023896 | 0.0 | 0.00 Modify | 0.80472 | 0.80472 | 0.80472 | 0.0 | 0.20 Other | | 0.1041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312648 ave 312648 max 312648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312648 Ave neighs/atom = 78.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.106563655806, Press = 1.14484928342905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13153.189 -13153.189 -13291.48 -13291.48 267.53279 267.53279 67242.369 67242.369 483.35991 483.35991 36000 -13146.035 -13146.035 -13289.735 -13289.735 277.99891 277.99891 67297.678 67297.678 77.074312 77.074312 Loop time of 393.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.374 hours/ns, 2.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.69 | 392.69 | 392.69 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.04 Output | 0.00023778 | 0.00023778 | 0.00023778 | 0.0 | 0.00 Modify | 0.79761 | 0.79761 | 0.79761 | 0.0 | 0.20 Other | | 0.1034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312614 ave 312614 max 312614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312614 Ave neighs/atom = 78.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.125636069872, Press = 1.19942538203149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13146.035 -13146.035 -13289.735 -13289.735 277.99891 277.99891 67297.678 67297.678 77.074312 77.074312 37000 -13154.097 -13154.097 -13294.821 -13294.821 272.23981 272.23981 67275.95 67275.95 -119.63998 -119.63998 Loop time of 390.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.338 hours/ns, 2.564 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.96 | 388.96 | 388.96 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.04 Output | 0.00018682 | 0.00018682 | 0.00018682 | 0.0 | 0.00 Modify | 0.79661 | 0.79661 | 0.79661 | 0.0 | 0.20 Other | | 0.1034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312650 ave 312650 max 312650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312650 Ave neighs/atom = 78.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.179452808309, Press = 0.965371693350523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13154.097 -13154.097 -13294.821 -13294.821 272.23981 272.23981 67275.95 67275.95 -119.63998 -119.63998 38000 -13155.766 -13155.766 -13293.331 -13293.331 266.12956 266.12956 67309.34 67309.34 -435.30177 -435.30177 Loop time of 387.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.512 hours/ns, 2.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386 | 386 | 386 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15748 | 0.15748 | 0.15748 | 0.0 | 0.04 Output | 0.0001898 | 0.0001898 | 0.0001898 | 0.0 | 0.00 Modify | 0.77904 | 0.77904 | 0.77904 | 0.0 | 0.20 Other | | 0.1018 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312664 ave 312664 max 312664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312664 Ave neighs/atom = 78.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160892465765, Press = 0.955726816547502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13155.766 -13155.766 -13293.331 -13293.331 266.12956 266.12956 67309.34 67309.34 -435.30177 -435.30177 39000 -13154.161 -13154.161 -13295.366 -13295.366 273.17002 273.17002 67421.821 67421.821 -1837.3157 -1837.3157 Loop time of 389.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.141 hours/ns, 2.569 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.26 | 388.26 | 388.26 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.04 Output | 0.00018733 | 0.00018733 | 0.00018733 | 0.0 | 0.00 Modify | 0.78839 | 0.78839 | 0.78839 | 0.0 | 0.20 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312546 ave 312546 max 312546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312546 Ave neighs/atom = 78.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.165370412517, Press = 1.10331082349931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13154.161 -13154.161 -13295.366 -13295.366 273.17002 273.17002 67421.821 67421.821 -1837.3157 -1837.3157 40000 -13158.6 -13158.6 -13297.442 -13297.442 268.59855 268.59855 67320.8 67320.8 -862.8018 -862.8018 Loop time of 388.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.831 hours/ns, 2.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.15 | 387.15 | 387.15 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.04 Output | 0.00023179 | 0.00023179 | 0.00023179 | 0.0 | 0.00 Modify | 0.77838 | 0.77838 | 0.77838 | 0.0 | 0.20 Other | | 0.1028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312440 ave 312440 max 312440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312440 Ave neighs/atom = 78.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126864187786, Press = 0.62004818628396 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13158.6 -13158.6 -13297.442 -13297.442 268.59855 268.59855 67320.8 67320.8 -862.8018 -862.8018 41000 -13150.377 -13150.377 -13293.899 -13293.899 277.65254 277.65254 67322.751 67322.751 -570.82463 -570.82463 Loop time of 385.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.183 hours/ns, 2.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.84 | 384.84 | 384.84 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.04 Output | 0.00018849 | 0.00018849 | 0.00018849 | 0.0 | 0.00 Modify | 0.76564 | 0.76564 | 0.76564 | 0.0 | 0.20 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312538 ave 312538 max 312538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312538 Ave neighs/atom = 78.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109980518846, Press = 0.208572279802961 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13150.377 -13150.377 -13293.899 -13293.899 277.65254 277.65254 67322.751 67322.751 -570.82463 -570.82463 42000 -13148.72 -13148.72 -13289.453 -13289.453 272.25637 272.25637 67344.678 67344.678 -567.40167 -567.40167 Loop time of 384.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.904 hours/ns, 2.598 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.82 | 383.82 | 383.82 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.04 Output | 0.00018613 | 0.00018613 | 0.00018613 | 0.0 | 0.00 Modify | 0.77335 | 0.77335 | 0.77335 | 0.0 | 0.20 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312554 ave 312554 max 312554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312554 Ave neighs/atom = 78.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.110902505414, Press = 0.290258309339378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13148.72 -13148.72 -13289.453 -13289.453 272.25637 272.25637 67344.678 67344.678 -567.40167 -567.40167 43000 -13152.043 -13152.043 -13294.186 -13294.186 274.9855 274.9855 67334.241 67334.241 -777.40912 -777.40912 Loop time of 385.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.211 hours/ns, 2.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.93 | 384.93 | 384.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.04 Output | 0.00019269 | 0.00019269 | 0.00019269 | 0.0 | 0.00 Modify | 0.77331 | 0.77331 | 0.77331 | 0.0 | 0.20 Other | | 0.1022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312578 ave 312578 max 312578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312578 Ave neighs/atom = 78.1445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.167500982223, Press = -0.238926883810067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13152.043 -13152.043 -13294.186 -13294.186 274.9855 274.9855 67334.241 67334.241 -777.40912 -777.40912 44000 -13150.932 -13150.932 -13289.848 -13289.848 268.74094 268.74094 67331.444 67331.444 -454.01039 -454.01039 Loop time of 390.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.465 hours/ns, 2.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.42 | 389.42 | 389.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.04 Output | 0.00018813 | 0.00018813 | 0.00018813 | 0.0 | 0.00 Modify | 0.79019 | 0.79019 | 0.79019 | 0.0 | 0.20 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312588 ave 312588 max 312588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312588 Ave neighs/atom = 78.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166115047028, Press = -0.728879809209033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13150.932 -13150.932 -13289.848 -13289.848 268.74094 268.74094 67331.444 67331.444 -454.01039 -454.01039 45000 -13150.415 -13150.415 -13293.555 -13293.555 276.91352 276.91352 67295.071 67295.071 -257.08635 -257.08635 Loop time of 391.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.806 hours/ns, 2.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.64 | 390.64 | 390.64 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15888 | 0.15888 | 0.15888 | 0.0 | 0.04 Output | 0.00056629 | 0.00056629 | 0.00056629 | 0.0 | 0.00 Modify | 0.79968 | 0.79968 | 0.79968 | 0.0 | 0.20 Other | | 0.1043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312514 ave 312514 max 312514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312514 Ave neighs/atom = 78.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191427774846, Press = -0.761494304716038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -13150.415 -13150.415 -13293.555 -13293.555 276.91352 276.91352 67295.071 67295.071 -257.08635 -257.08635 46000 -13155.176 -13155.176 -13292.407 -13292.407 265.48338 265.48338 67250.79 67250.79 296.30349 296.30349 Loop time of 389.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.328 hours/ns, 2.564 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.93 | 388.93 | 388.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.04 Output | 0.00018864 | 0.00018864 | 0.00018864 | 0.0 | 0.00 Modify | 0.79082 | 0.79082 | 0.79082 | 0.0 | 0.20 Other | | 0.1046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312556 ave 312556 max 312556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312556 Ave neighs/atom = 78.139 Neighbor list builds = 0 Dangerous builds = 0 67274.6720449207 LAMMPS calculation completed