LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2265010191 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_996970420049_001#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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.652 | 8.652 | 8.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 44984.227 44984.227 8178.9813 8178.9813 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6452 -2906.6452 Loop time of 28.4861 on 1 procs for 1000 steps with 8000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.105 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 | 28.171 | 28.171 | 28.171 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034844 | 0.034844 | 0.034844 | 0.0 | 0.12 Output | 0.00022129 | 0.00022129 | 0.00022129 | 0.0 | 0.00 Modify | 0.24922 | 0.24922 | 0.24922 | 0.0 | 0.87 Other | | 0.03066 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6452 -2906.6452 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91023 324.91023 45311.937 45311.937 534.92223 534.92223 Loop time of 31.7664 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.824 hours/ns, 31.480 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.467 | 31.467 | 31.467 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034226 | 0.034226 | 0.034226 | 0.0 | 0.11 Output | 0.00013221 | 0.00013221 | 0.00013221 | 0.0 | 0.00 Modify | 0.2403 | 0.2403 | 0.2403 | 0.0 | 0.76 Other | | 0.02442 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687286 ave 687286 max 687286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687286 Ave neighs/atom = 85.91075 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91023 324.91023 45311.937 45311.937 534.92223 534.92223 3000 -58261.263 -58261.263 -58607.001 -58607.001 334.38452 334.38452 45318.348 45318.348 541.6037 541.6037 Loop time of 31.8248 on 1 procs for 1000 steps with 8000 atoms Performance: 2.715 ns/day, 8.840 hours/ns, 31.422 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.527 | 31.527 | 31.527 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033957 | 0.033957 | 0.033957 | 0.0 | 0.11 Output | 0.00012035 | 0.00012035 | 0.00012035 | 0.0 | 0.00 Modify | 0.23908 | 0.23908 | 0.23908 | 0.0 | 0.75 Other | | 0.02429 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687532 ave 687532 max 687532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687532 Ave neighs/atom = 85.9415 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58261.263 -58261.263 -58607.001 -58607.001 334.38452 334.38452 45318.348 45318.348 541.6037 541.6037 4000 -58264.441 -58264.441 -58609.873 -58609.873 334.08979 334.08979 45332.215 45332.215 -888.71671 -888.71671 Loop time of 31.793 on 1 procs for 1000 steps with 8000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.453 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 | 31.496 | 31.496 | 31.496 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033945 | 0.033945 | 0.033945 | 0.0 | 0.11 Output | 0.00011323 | 0.00011323 | 0.00011323 | 0.0 | 0.00 Modify | 0.23905 | 0.23905 | 0.23905 | 0.0 | 0.75 Other | | 0.0242 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687520 ave 687520 max 687520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687520 Ave neighs/atom = 85.94 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58264.441 -58264.441 -58609.873 -58609.873 334.08979 334.08979 45332.215 45332.215 -888.71671 -888.71671 5000 -58269.842 -58269.842 -58606.455 -58606.455 325.55965 325.55965 45299.415 45299.415 2190.7133 2190.7133 Loop time of 31.8047 on 1 procs for 1000 steps with 8000 atoms Performance: 2.717 ns/day, 8.835 hours/ns, 31.442 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.507 | 31.507 | 31.507 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033762 | 0.033762 | 0.033762 | 0.0 | 0.11 Output | 7.972e-05 | 7.972e-05 | 7.972e-05 | 0.0 | 0.00 Modify | 0.2399 | 0.2399 | 0.2399 | 0.0 | 0.75 Other | | 0.02433 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687564 ave 687564 max 687564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687564 Ave neighs/atom = 85.9455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.327057783211, Press = -479.942430085158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58269.842 -58269.842 -58606.455 -58606.455 325.55965 325.55965 45299.415 45299.415 2190.7133 2190.7133 6000 -58259.022 -58259.022 -58605.632 -58605.632 335.2283 335.2283 45349.425 45349.425 -2325.0692 -2325.0692 Loop time of 31.7399 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.506 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 | 31.434 | 31.434 | 31.434 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034548 | 0.034548 | 0.034548 | 0.0 | 0.11 Output | 6.5513e-05 | 6.5513e-05 | 6.5513e-05 | 0.0 | 0.00 Modify | 0.24721 | 0.24721 | 0.24721 | 0.0 | 0.78 Other | | 0.02387 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687534 ave 687534 max 687534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687534 Ave neighs/atom = 85.94175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727259352999, Press = 38.6711189367058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58259.022 -58259.022 -58605.632 -58605.632 335.2283 335.2283 45349.425 45349.425 -2325.0692 -2325.0692 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22867 332.22867 45325.297 45325.297 -755.1286 -755.1286 Loop time of 31.7091 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.403 | 31.403 | 31.403 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034723 | 0.034723 | 0.034723 | 0.0 | 0.11 Output | 9.062e-05 | 9.062e-05 | 9.062e-05 | 0.0 | 0.00 Modify | 0.24722 | 0.24722 | 0.24722 | 0.0 | 0.78 Other | | 0.02388 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687502 ave 687502 max 687502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687502 Ave neighs/atom = 85.93775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958605261106, Press = -70.2984393771491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22867 332.22867 45325.297 45325.297 -755.1286 -755.1286 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.19781 336.19781 45304.331 45304.331 1835.3441 1835.3441 Loop time of 31.71 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.536 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.405 | 31.405 | 31.405 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034123 | 0.034123 | 0.034123 | 0.0 | 0.11 Output | 8.7324e-05 | 8.7324e-05 | 8.7324e-05 | 0.0 | 0.00 Modify | 0.24692 | 0.24692 | 0.24692 | 0.0 | 0.78 Other | | 0.02388 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687514 ave 687514 max 687514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687514 Ave neighs/atom = 85.93925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100580923804, Press = 2.94374247864909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.19781 336.19781 45304.331 45304.331 1835.3441 1835.3441 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67686 334.67686 45335.778 45335.778 -1649.4709 -1649.4709 Loop time of 31.6601 on 1 procs for 1000 steps with 8000 atoms Performance: 2.729 ns/day, 8.794 hours/ns, 31.585 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.355 | 31.355 | 31.355 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033936 | 0.033936 | 0.033936 | 0.0 | 0.11 Output | 6.2738e-05 | 6.2738e-05 | 6.2738e-05 | 0.0 | 0.00 Modify | 0.24672 | 0.24672 | 0.24672 | 0.0 | 0.78 Other | | 0.02394 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687572 ave 687572 max 687572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687572 Ave neighs/atom = 85.9465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004541429805, Press = -9.33267094570365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67686 334.67686 45335.778 45335.778 -1649.4709 -1649.4709 10000 -58268.189 -58268.189 -58609.089 -58609.089 329.70543 329.70543 45313.44 45313.44 772.40121 772.40121 Loop time of 31.6371 on 1 procs for 1000 steps with 8000 atoms Performance: 2.731 ns/day, 8.788 hours/ns, 31.608 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.332 | 31.332 | 31.332 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 0.11 Output | 9.1231e-05 | 9.1231e-05 | 9.1231e-05 | 0.0 | 0.00 Modify | 0.24713 | 0.24713 | 0.24713 | 0.0 | 0.78 Other | | 0.02381 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687528 ave 687528 max 687528 min Histogrm: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687838 Ave neighs/atom = 85.97975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126669709612, Press = -0.273047902489582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27827 273.27827 45267.024 45267.024 -961.14128 -961.14128 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58094 274.58094 45266.256 45266.256 -320.35097 -320.35097 Loop time of 31.7518 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.820 hours/ns, 31.494 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 | 31.444 | 31.444 | 31.444 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034297 | 0.034297 | 0.034297 | 0.0 | 0.11 Output | 9.2113e-05 | 9.2113e-05 | 9.2113e-05 | 0.0 | 0.00 Modify | 0.25055 | 0.25055 | 0.25055 | 0.0 | 0.79 Other | | 0.02243 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687794 ave 687794 max 687794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687794 Ave neighs/atom = 85.97425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109468733688, Press = -2.53265105703245 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58094 274.58094 45266.256 45266.256 -320.35097 -320.35097 12000 -58392.596 -58392.596 -58674.27 -58674.27 272.4249 272.4249 45254.76 45254.76 456.4398 456.4398 Loop time of 31.7749 on 1 procs for 1000 steps with 8000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.471 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.468 | 31.468 | 31.468 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034603 | 0.034603 | 0.034603 | 0.0 | 0.11 Output | 8.6793e-05 | 8.6793e-05 | 8.6793e-05 | 0.0 | 0.00 Modify | 0.25031 | 0.25031 | 0.25031 | 0.0 | 0.79 Other | | 0.02226 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687858 ave 687858 max 687858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687858 Ave neighs/atom = 85.98225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239326833149, Press = -3.89539052083312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58392.596 -58392.596 -58674.27 -58674.27 272.4249 272.4249 45254.76 45254.76 456.4398 456.4398 13000 -58390.219 -58390.219 -58676.38 -58676.38 276.76397 276.76397 45245.421 45245.421 1308.354 1308.354 Loop time of 31.7277 on 1 procs for 1000 steps with 8000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.518 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.421 | 31.421 | 31.421 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03434 | 0.03434 | 0.03434 | 0.0 | 0.11 Output | 5.4002e-05 | 5.4002e-05 | 5.4002e-05 | 0.0 | 0.00 Modify | 0.25026 | 0.25026 | 0.25026 | 0.0 | 0.79 Other | | 0.02231 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687822 ave 687822 max 687822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687822 Ave neighs/atom = 85.97775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330293525941, Press = -4.23162473124679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58390.219 -58390.219 -58676.38 -58676.38 276.76397 276.76397 45245.421 45245.421 1308.354 1308.354 14000 -58392.619 -58392.619 -58674.3 -58674.3 272.43226 272.43226 45235.453 45235.453 2300.9895 2300.9895 Loop time of 31.7771 on 1 procs for 1000 steps with 8000 atoms Performance: 2.719 ns/day, 8.827 hours/ns, 31.469 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.47 | 31.47 | 31.47 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034136 | 0.034136 | 0.034136 | 0.0 | 0.11 Output | 9.2804e-05 | 9.2804e-05 | 9.2804e-05 | 0.0 | 0.00 Modify | 0.25087 | 0.25087 | 0.25087 | 0.0 | 0.79 Other | | 0.02245 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687834 ave 687834 max 687834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687834 Ave neighs/atom = 85.97925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298541799757, Press = -1.89702142000403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58392.619 -58392.619 -58674.3 -58674.3 272.43226 272.43226 45235.453 45235.453 2300.9895 2300.9895 15000 -58389.033 -58389.033 -58669.612 -58669.612 271.36542 271.36542 45230.419 45230.419 3003.1342 3003.1342 Loop time of 31.7614 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.485 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.455 | 31.455 | 31.455 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034238 | 0.034238 | 0.034238 | 0.0 | 0.11 Output | 5.4222e-05 | 5.4222e-05 | 5.4222e-05 | 0.0 | 0.00 Modify | 0.25027 | 0.25027 | 0.25027 | 0.0 | 0.79 Other | | 0.02223 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687852 ave 687852 max 687852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687852 Ave neighs/atom = 85.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305750042148, Press = 1.27006228587923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58389.033 -58389.033 -58669.612 -58669.612 271.36542 271.36542 45230.419 45230.419 3003.1342 3003.1342 16000 -58397.974 -58397.974 -58677.205 -58677.205 270.0623 270.0623 45227.371 45227.371 2816.9372 2816.9372 Loop time of 31.7885 on 1 procs for 1000 steps with 8000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.458 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.481 | 31.481 | 31.481 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034179 | 0.034179 | 0.034179 | 0.0 | 0.11 Output | 9.2594e-05 | 9.2594e-05 | 9.2594e-05 | 0.0 | 0.00 Modify | 0.25109 | 0.25109 | 0.25109 | 0.0 | 0.79 Other | | 0.02243 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687836 ave 687836 max 687836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687836 Ave neighs/atom = 85.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19756228562, Press = 3.28080169111083 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58397.974 -58397.974 -58677.205 -58677.205 270.0623 270.0623 45227.371 45227.371 2816.9372 2816.9372 17000 -58392.841 -58392.841 -58672.094 -58672.094 270.08323 270.08323 45236.822 45236.822 2212.0059 2212.0059 Loop time of 31.7905 on 1 procs for 1000 steps with 8000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.482 | 31.482 | 31.482 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03429 | 0.03429 | 0.03429 | 0.0 | 0.11 Output | 5.4542e-05 | 5.4542e-05 | 5.4542e-05 | 0.0 | 0.00 Modify | 0.25135 | 0.25135 | 0.25135 | 0.0 | 0.79 Other | | 0.02264 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687858 ave 687858 max 687858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687858 Ave neighs/atom = 85.98225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193471360048, Press = 4.62743869621154 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58392.841 -58392.841 -58672.094 -58672.094 270.08323 270.08323 45236.822 45236.822 2212.0059 2212.0059 18000 -58387.008 -58387.008 -58672.578 -58672.578 276.19227 276.19227 45247.73 45247.73 1311.4811 1311.4811 Loop time of 31.8061 on 1 procs for 1000 steps with 8000 atoms Performance: 2.716 ns/day, 8.835 hours/ns, 31.440 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.497 | 31.497 | 31.497 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034325 | 0.034325 | 0.034325 | 0.0 | 0.11 Output | 9.0771e-05 | 9.0771e-05 | 9.0771e-05 | 0.0 | 0.00 Modify | 0.25162 | 0.25162 | 0.25162 | 0.0 | 0.79 Other | | 0.02262 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687820 ave 687820 max 687820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687820 Ave neighs/atom = 85.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211669924321, Press = 5.62220964618886 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58387.008 -58387.008 -58672.578 -58672.578 276.19227 276.19227 45247.73 45247.73 1311.4811 1311.4811 19000 -58391.356 -58391.356 -58677.231 -58677.231 276.48713 276.48713 45254.125 45254.125 379.23899 379.23899 Loop time of 31.7886 on 1 procs for 1000 steps with 8000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.458 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.48 | 31.48 | 31.48 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034589 | 0.034589 | 0.034589 | 0.0 | 0.11 Output | 5.6306e-05 | 5.6306e-05 | 5.6306e-05 | 0.0 | 0.00 Modify | 0.2517 | 0.2517 | 0.2517 | 0.0 | 0.79 Other | | 0.02262 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687808 ave 687808 max 687808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687808 Ave neighs/atom = 85.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257911647972, Press = 5.78578904343841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58391.356 -58391.356 -58677.231 -58677.231 276.48713 276.48713 45254.125 45254.125 379.23899 379.23899 20000 -58388.728 -58388.728 -58677.419 -58677.419 279.21106 279.21106 45267.054 45267.054 -867.25262 -867.25262 Loop time of 31.7901 on 1 procs for 1000 steps with 8000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.482 | 31.482 | 31.482 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.11 Output | 8.9498e-05 | 8.9498e-05 | 8.9498e-05 | 0.0 | 0.00 Modify | 0.25122 | 0.25122 | 0.25122 | 0.0 | 0.79 Other | | 0.02257 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687850 ave 687850 max 687850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687850 Ave neighs/atom = 85.98125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191432870149, Press = 6.26751845429925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.728 -58388.728 -58677.419 -58677.419 279.21106 279.21106 45267.054 45267.054 -867.25262 -867.25262 21000 -58394.002 -58394.002 -58674.067 -58674.067 270.86836 270.86836 45277.098 45277.098 -1769.1826 -1769.1826 Loop time of 31.7401 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.506 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 | 31.432 | 31.432 | 31.432 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 0.11 Output | 5.3691e-05 | 5.3691e-05 | 5.3691e-05 | 0.0 | 0.00 Modify | 0.25147 | 0.25147 | 0.25147 | 0.0 | 0.79 Other | | 0.02259 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687814 ave 687814 max 687814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687814 Ave neighs/atom = 85.97675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.151563207336, Press = 5.02512206235754 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58394.002 -58394.002 -58674.067 -58674.067 270.86836 270.86836 45277.098 45277.098 -1769.1826 -1769.1826 22000 -58389.406 -58389.406 -58670.656 -58670.656 272.01467 272.01467 45279.683 45279.683 -1843.4342 -1843.4342 Loop time of 31.7701 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.825 hours/ns, 31.476 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 | 31.462 | 31.462 | 31.462 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034206 | 0.034206 | 0.034206 | 0.0 | 0.11 Output | 9.4808e-05 | 9.4808e-05 | 9.4808e-05 | 0.0 | 0.00 Modify | 0.25124 | 0.25124 | 0.25124 | 0.0 | 0.79 Other | | 0.02239 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687822 ave 687822 max 687822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687822 Ave neighs/atom = 85.97775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.13959991939, Press = 2.81005471239787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58389.406 -58389.406 -58670.656 -58670.656 272.01467 272.01467 45279.683 45279.683 -1843.4342 -1843.4342 23000 -58394.677 -58394.677 -58675.769 -58675.769 271.86191 271.86191 45272.541 45272.541 -1465.105 -1465.105 Loop time of 31.779 on 1 procs for 1000 steps with 8000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.467 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.471 | 31.471 | 31.471 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034307 | 0.034307 | 0.034307 | 0.0 | 0.11 Output | 5.3019e-05 | 5.3019e-05 | 5.3019e-05 | 0.0 | 0.00 Modify | 0.25131 | 0.25131 | 0.25131 | 0.0 | 0.79 Other | | 0.0226 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687800 ave 687800 max 687800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687800 Ave neighs/atom = 85.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18810757189, Press = 1.46581349743783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58394.677 -58394.677 -58675.769 -58675.769 271.86191 271.86191 45272.541 45272.541 -1465.105 -1465.105 24000 -58390.151 -58390.151 -58676.69 -58676.69 277.12943 277.12943 45270.633 45270.633 -1119.9835 -1119.9835 Loop time of 31.739 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 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 | 31.431 | 31.431 | 31.431 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034051 | 0.034051 | 0.034051 | 0.0 | 0.11 Output | 8.8115e-05 | 8.8115e-05 | 8.8115e-05 | 0.0 | 0.00 Modify | 0.25117 | 0.25117 | 0.25117 | 0.0 | 0.79 Other | | 0.02249 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687832 ave 687832 max 687832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687832 Ave neighs/atom = 85.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178590893662, Press = 1.14891142982799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58390.151 -58390.151 -58676.69 -58676.69 277.12943 277.12943 45270.633 45270.633 -1119.9835 -1119.9835 25000 -58391.104 -58391.104 -58674.684 -58674.684 274.26829 274.26829 45267.443 45267.443 -763.36042 -763.36042 Loop time of 31.759 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.822 hours/ns, 31.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.451 | 31.451 | 31.451 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034485 | 0.034485 | 0.034485 | 0.0 | 0.11 Output | 5.4573e-05 | 5.4573e-05 | 5.4573e-05 | 0.0 | 0.00 Modify | 0.25132 | 0.25132 | 0.25132 | 0.0 | 0.79 Other | | 0.02261 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687820 ave 687820 max 687820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687820 Ave neighs/atom = 85.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175650893041, Press = 0.896874861941907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58391.104 -58391.104 -58674.684 -58674.684 274.26829 274.26829 45267.443 45267.443 -763.36042 -763.36042 26000 -58386.661 -58386.661 -58669.699 -58669.699 273.7431 273.7431 45265.375 45265.375 -218.98095 -218.98095 Loop time of 31.7631 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.483 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.455 | 31.455 | 31.455 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034048 | 0.034048 | 0.034048 | 0.0 | 0.11 Output | 9.1231e-05 | 9.1231e-05 | 9.1231e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 0.79 Other | | 0.02242 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687806 ave 687806 max 687806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687806 Ave neighs/atom = 85.97575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166295799697, Press = 0.748953489197585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58386.661 -58386.661 -58669.699 -58669.699 273.7431 273.7431 45265.375 45265.375 -218.98095 -218.98095 27000 -58388.109 -58388.109 -58671.561 -58671.561 274.14399 274.14399 45259.203 45259.203 192.37547 192.37547 Loop time of 31.7458 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 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 | 31.438 | 31.438 | 31.438 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034271 | 0.034271 | 0.034271 | 0.0 | 0.11 Output | 5.4432e-05 | 5.4432e-05 | 5.4432e-05 | 0.0 | 0.00 Modify | 0.25131 | 0.25131 | 0.25131 | 0.0 | 0.79 Other | | 0.02262 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687822 ave 687822 max 687822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687822 Ave neighs/atom = 85.97775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175061497158, Press = 0.933430062155609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58388.109 -58388.109 -58671.561 -58671.561 274.14399 274.14399 45259.203 45259.203 192.37547 192.37547 28000 -58386.542 -58386.542 -58673.423 -58673.423 277.46075 277.46075 45257.39 45257.39 283.17517 283.17517 Loop time of 31.764 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.457 | 31.457 | 31.457 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034054 | 0.034054 | 0.034054 | 0.0 | 0.11 Output | 9.3877e-05 | 9.3877e-05 | 9.3877e-05 | 0.0 | 0.00 Modify | 0.25086 | 0.25086 | 0.25086 | 0.0 | 0.79 Other | | 0.02246 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687798 ave 687798 max 687798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687798 Ave neighs/atom = 85.97475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20357686951, Press = 0.848640681179296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58386.542 -58386.542 -58673.423 -58673.423 277.46075 277.46075 45257.39 45257.39 283.17517 283.17517 29000 -58397.164 -58397.164 -58679.382 -58679.382 272.95079 272.95079 45245.542 45245.542 920.21279 920.21279 Loop time of 31.7512 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.820 hours/ns, 31.495 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.443 | 31.443 | 31.443 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.11 Output | 8.4469e-05 | 8.4469e-05 | 8.4469e-05 | 0.0 | 0.00 Modify | 0.25131 | 0.25131 | 0.25131 | 0.0 | 0.79 Other | | 0.02244 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687840 ave 687840 max 687840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687840 Ave neighs/atom = 85.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184323390238, Press = 0.999610545382434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58397.164 -58397.164 -58679.382 -58679.382 272.95079 272.95079 45245.542 45245.542 920.21279 920.21279 30000 -58390.532 -58390.532 -58672.813 -58672.813 273.01106 273.01106 45234.836 45234.836 2450.5896 2450.5896 Loop time of 31.7243 on 1 procs for 1000 steps with 8000 atoms Performance: 2.723 ns/day, 8.812 hours/ns, 31.522 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 | 31.417 | 31.417 | 31.417 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03394 | 0.03394 | 0.03394 | 0.0 | 0.11 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.25092 | 0.25092 | 0.25092 | 0.0 | 0.79 Other | | 0.02237 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687856 ave 687856 max 687856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687856 Ave neighs/atom = 85.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.149542266931, Press = 1.6888202978897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58390.532 -58390.532 -58672.813 -58672.813 273.01106 273.01106 45234.836 45234.836 2450.5896 2450.5896 31000 -58387.823 -58387.823 -58670.63 -58670.63 273.52084 273.52084 45235.291 45235.291 2566.6292 2566.6292 Loop time of 31.7587 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.822 hours/ns, 31.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.45 | 31.45 | 31.45 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034398 | 0.034398 | 0.034398 | 0.0 | 0.11 Output | 8.9127e-05 | 8.9127e-05 | 8.9127e-05 | 0.0 | 0.00 Modify | 0.25154 | 0.25154 | 0.25154 | 0.0 | 0.79 Other | | 0.02256 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687808 ave 687808 max 687808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687808 Ave neighs/atom = 85.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.146953708913, Press = 2.91416292963801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58387.823 -58387.823 -58670.63 -58670.63 273.52084 273.52084 45235.291 45235.291 2566.6292 2566.6292 32000 -58392.093 -58392.093 -58674.51 -58674.51 273.14319 273.14319 45242.25 45242.25 1609.278 1609.278 Loop time of 31.7422 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.504 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.435 | 31.435 | 31.435 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034109 | 0.034109 | 0.034109 | 0.0 | 0.11 Output | 5.8761e-05 | 5.8761e-05 | 5.8761e-05 | 0.0 | 0.00 Modify | 0.25058 | 0.25058 | 0.25058 | 0.0 | 0.79 Other | | 0.02238 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687812 ave 687812 max 687812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687812 Ave neighs/atom = 85.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.162486422941, Press = 3.3700267809161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58392.093 -58392.093 -58674.51 -58674.51 273.14319 273.14319 45242.25 45242.25 1609.278 1609.278 33000 -58377.172 -58377.172 -58666.397 -58666.397 279.72788 279.72788 45262.48 45262.48 449.87745 449.87745 Loop time of 31.7548 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.491 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.447 | 31.447 | 31.447 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 0.11 Output | 9.1912e-05 | 9.1912e-05 | 9.1912e-05 | 0.0 | 0.00 Modify | 0.25099 | 0.25099 | 0.25099 | 0.0 | 0.79 Other | | 0.02245 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687854 ave 687854 max 687854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687854 Ave neighs/atom = 85.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199422643822, Press = 2.3411739059394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58377.172 -58377.172 -58666.397 -58666.397 279.72788 279.72788 45262.48 45262.48 449.87745 449.87745 34000 -58391.128 -58391.128 -58671.516 -58671.516 271.18035 271.18035 45261.04 45261.04 -33.350048 -33.350048 Loop time of 31.7457 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.437 | 31.437 | 31.437 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034417 | 0.034417 | 0.034417 | 0.0 | 0.11 Output | 5.4042e-05 | 5.4042e-05 | 5.4042e-05 | 0.0 | 0.00 Modify | 0.25141 | 0.25141 | 0.25141 | 0.0 | 0.79 Other | | 0.02264 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687840 ave 687840 max 687840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687840 Ave neighs/atom = 85.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237362199658, Press = 1.52900034476833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58391.128 -58391.128 -58671.516 -58671.516 271.18035 271.18035 45261.04 45261.04 -33.350048 -33.350048 35000 -58387.936 -58387.936 -58673.837 -58673.837 276.51326 276.51326 45265.799 45265.799 -510.54037 -510.54037 Loop time of 31.7743 on 1 procs for 1000 steps with 8000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.472 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 | 31.465 | 31.465 | 31.465 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034387 | 0.034387 | 0.034387 | 0.0 | 0.11 Output | 9.4448e-05 | 9.4448e-05 | 9.4448e-05 | 0.0 | 0.00 Modify | 0.25188 | 0.25188 | 0.25188 | 0.0 | 0.79 Other | | 0.02251 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687812 ave 687812 max 687812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687812 Ave neighs/atom = 85.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.231640670699, Press = 1.24435963746108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58387.936 -58387.936 -58673.837 -58673.837 276.51326 276.51326 45265.799 45265.799 -510.54037 -510.54037 36000 -58393.528 -58393.528 -58676.126 -58676.126 273.31783 273.31783 45266.515 45266.515 -826.93794 -826.93794 Loop time of 31.758 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.822 hours/ns, 31.488 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.45 | 31.45 | 31.45 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034315 | 0.034315 | 0.034315 | 0.0 | 0.11 Output | 5.4743e-05 | 5.4743e-05 | 5.4743e-05 | 0.0 | 0.00 Modify | 0.25148 | 0.25148 | 0.25148 | 0.0 | 0.79 Other | | 0.0225 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687850 ave 687850 max 687850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687850 Ave neighs/atom = 85.98125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221557916092, Press = 1.29534904365161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58393.528 -58393.528 -58676.126 -58676.126 273.31783 273.31783 45266.515 45266.515 -826.93794 -826.93794 37000 -58384.623 -58384.623 -58668.422 -58668.422 274.48038 274.48038 45296.431 45296.431 -3130.161 -3130.161 Loop time of 31.7409 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.505 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.432 | 31.432 | 31.432 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 0.11 Output | 8.7685e-05 | 8.7685e-05 | 8.7685e-05 | 0.0 | 0.00 Modify | 0.25162 | 0.25162 | 0.25162 | 0.0 | 0.79 Other | | 0.02254 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687826 ave 687826 max 687826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687826 Ave neighs/atom = 85.97825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.24109105505, Press = 1.37693192546122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58384.623 -58384.623 -58668.422 -58668.422 274.48038 274.48038 45296.431 45296.431 -3130.161 -3130336.5093 38000 -58430.73 -58430.73 -58692.76 -58692.76 253.4252 253.4252 45254.334 45254.334 -1297.5224 -1297.5224 Loop time of 31.7205 on 1 procs for 1000 steps with 8000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.411 | 31.411 | 31.411 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03434 | 0.03434 | 0.03434 | 0.0 | 0.11 Output | 5.3741e-05 | 5.3741e-05 | 5.3741e-05 | 0.0 | 0.00 Modify | 0.25087 | 0.25087 | 0.25087 | 0.0 | 0.79 Other | | 0.02385 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687916 ave 687916 max 687916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687916 Ave neighs/atom = 85.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435624726233, Press = -0.629735062487413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58430.73 -58430.73 -58692.76 -58692.76 253.4252 253.4252 45254.334 45254.334 -1297.5224 -1297.5224 39000 -58434.976 -58434.976 -58694.374 -58694.374 250.88012 250.88012 45213.217 45213.217 2516.3618 2516.3618 Loop time of 31.7069 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.807 hours/ns, 31.539 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 | 31.398 | 31.398 | 31.398 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034309 | 0.034309 | 0.034309 | 0.0 | 0.11 Output | 8.3987e-05 | 8.3987e-05 | 8.3987e-05 | 0.0 | 0.00 Modify | 0.25096 | 0.25096 | 0.25096 | 0.0 | 0.79 Other | | 0.02387 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687866 ave 687866 max 687866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687866 Ave neighs/atom = 85.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.450219371937, Press = 0.891950751676392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.92 | 8.92 | 8.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58434.976 -58434.976 -58694.374 -58694.374 250.88012 250.88012 45213.217 45213.217 2516.3618 2516.3618 40000 -58427.918 -58427.918 -58690.197 -58690.197 253.66718 253.66718 45250.649 45250.649 -741.29506 -741.29506 Loop time of 31.7476 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.819 hours/ns, 31.498 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.439 | 31.439 | 31.439 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 0.11 Output | 5.9853e-05 | 5.9853e-05 | 5.9853e-05 | 0.0 | 0.00 Modify | 0.25062 | 0.25062 | 0.25062 | 0.0 | 0.79 Other | | 0.02382 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687900 ave 687900 max 687900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687900 Ave neighs/atom = 85.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459901639987, Press = 2.0839591840292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58427.918 -58427.918 -58690.197 -58690.197 253.66718 253.66718 45250.649 45250.649 -741.29506 -741.29506 41000 -58432.968 -58432.968 -58692.55 -58692.55 251.05829 251.05829 45251.557 45251.557 -1130.8796 -1130.8796 Loop time of 31.7541 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.492 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 | 31.445 | 31.445 | 31.445 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034343 | 0.034343 | 0.034343 | 0.0 | 0.11 Output | 8.5921e-05 | 8.5921e-05 | 8.5921e-05 | 0.0 | 0.00 Modify | 0.25118 | 0.25118 | 0.25118 | 0.0 | 0.79 Other | | 0.02384 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687884 ave 687884 max 687884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687884 Ave neighs/atom = 85.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480808532138, Press = -0.49190592165566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58432.968 -58432.968 -58692.55 -58692.55 251.05829 251.05829 45251.557 45251.557 -1130.8796 -1130.8796 42000 -58427.288 -58427.288 -58693.839 -58693.839 257.79813 257.79813 45211.652 45211.652 2794.1126 2794.1126 Loop time of 31.7227 on 1 procs for 1000 steps with 8000 atoms Performance: 2.724 ns/day, 8.812 hours/ns, 31.523 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.414 | 31.414 | 31.414 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034356 | 0.034356 | 0.034356 | 0.0 | 0.11 Output | 6.3059e-05 | 6.3059e-05 | 6.3059e-05 | 0.0 | 0.00 Modify | 0.25053 | 0.25053 | 0.25053 | 0.0 | 0.79 Other | | 0.02384 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687894 ave 687894 max 687894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687894 Ave neighs/atom = 85.98675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483948392093, Press = 0.899596077708687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58427.288 -58427.288 -58693.839 -58693.839 257.79813 257.79813 45211.652 45211.652 2794.1126 2794.1126 43000 -58433.892 -58433.892 -58700.039 -58700.039 257.40819 257.40819 45257.544 45257.544 -1999.2611 -1999.2611 Loop time of 31.3369 on 1 procs for 1000 steps with 8000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.911 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.028 | 31.028 | 31.028 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034418 | 0.034418 | 0.034418 | 0.0 | 0.11 Output | 8.3417e-05 | 8.3417e-05 | 8.3417e-05 | 0.0 | 0.00 Modify | 0.25068 | 0.25068 | 0.25068 | 0.0 | 0.80 Other | | 0.02384 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687906 ave 687906 max 687906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687906 Ave neighs/atom = 85.98825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.494135768791, Press = 2.2804137997035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58433.892 -58433.892 -58700.039 -58700.039 257.40819 257.40819 45257.544 45257.544 -1999.2611 -1999.2611 44000 -58430.56 -58430.56 -58695.737 -58695.737 256.46977 256.46977 45254.359 45254.359 -1437.6346 -1437.6346 Loop time of 31.7156 on 1 procs for 1000 steps with 8000 atoms Performance: 2.724 ns/day, 8.810 hours/ns, 31.530 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 | 31.407 | 31.407 | 31.407 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034358 | 0.034358 | 0.034358 | 0.0 | 0.11 Output | 6.1004e-05 | 6.1004e-05 | 6.1004e-05 | 0.0 | 0.00 Modify | 0.25059 | 0.25059 | 0.25059 | 0.0 | 0.79 Other | | 0.02388 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687890 ave 687890 max 687890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687890 Ave neighs/atom = 85.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.475494074486, Press = -0.546086470563107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58430.56 -58430.56 -58695.737 -58695.737 256.46977 256.46977 45254.359 45254.359 -1437.6346 -1437.6346 45000 -58435.975 -58435.975 -58696.502 -58696.502 251.97232 251.97232 45225.048 45225.048 1268.3169 1268.3169 Loop time of 31.7613 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.485 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.452 | 31.452 | 31.452 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034262 | 0.034262 | 0.034262 | 0.0 | 0.11 Output | 8.7654e-05 | 8.7654e-05 | 8.7654e-05 | 0.0 | 0.00 Modify | 0.25086 | 0.25086 | 0.25086 | 0.0 | 0.79 Other | | 0.02384 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687912 ave 687912 max 687912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687912 Ave neighs/atom = 85.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441466089225, Press = 0.786905227878543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58435.975 -58435.975 -58696.502 -58696.502 251.97232 251.97232 45225.048 45225.048 1268.3169 1268.3169 46000 -58430.163 -58430.163 -58695.3 -58695.3 256.43067 256.43067 45247.487 45247.487 -737.38135 -737.38135 Loop time of 31.7629 on 1 procs for 1000 steps with 8000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.483 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.454 | 31.454 | 31.454 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034348 | 0.034348 | 0.034348 | 0.0 | 0.11 Output | 6.0153e-05 | 6.0153e-05 | 6.0153e-05 | 0.0 | 0.00 Modify | 0.25051 | 0.25051 | 0.25051 | 0.0 | 0.79 Other | | 0.02386 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687898 ave 687898 max 687898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687898 Ave neighs/atom = 85.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434167379693, Press = 1.02051315814132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58430.163 -58430.163 -58695.3 -58695.3 256.43067 256.43067 45247.487 45247.487 -737.38135 -737.38135 47000 -58434.816 -58434.816 -58695.8 -58695.8 252.41398 252.41398 45240.692 45240.692 -155.51956 -155.51956 Loop time of 31.7507 on 1 procs for 1000 steps with 8000 atoms Performance: 2.721 ns/day, 8.820 hours/ns, 31.495 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.442 | 31.442 | 31.442 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034267 | 0.034267 | 0.034267 | 0.0 | 0.11 Output | 9.079e-05 | 9.079e-05 | 9.079e-05 | 0.0 | 0.00 Modify | 0.25069 | 0.25069 | 0.25069 | 0.0 | 0.79 Other | | 0.02354 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687872 ave 687872 max 687872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687872 Ave neighs/atom = 85.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.439211772818, Press = 0.198992573446491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58434.816 -58434.816 -58695.8 -58695.8 252.41398 252.41398 45240.692 45240.692 -155.51956 -155.51956 48000 -58434.923 -58434.923 -58694.797 -58694.797 251.34061 251.34061 45222.702 45222.702 1567.6676 1567.6676 Loop time of 31.7285 on 1 procs for 1000 steps with 8000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.517 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 | 31.42 | 31.42 | 31.42 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 0.11 Output | 6.6154e-05 | 6.6154e-05 | 6.6154e-05 | 0.0 | 0.00 Modify | 0.25051 | 0.25051 | 0.25051 | 0.0 | 0.79 Other | | 0.02382 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687896 ave 687896 max 687896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687896 Ave neighs/atom = 85.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.450397337225, Press = 1.02661259997613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58434.923 -58434.923 -58694.797 -58694.797 251.34061 251.34061 45222.702 45222.702 1567.6676 1567.6676 49000 -58435.737 -58435.737 -58692.713 -58692.713 248.53796 248.53796 45266.578 45266.578 -2639.425 -2639.425 Loop time of 31.6812 on 1 procs for 1000 steps with 8000 atoms Performance: 2.727 ns/day, 8.800 hours/ns, 31.564 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.372 | 31.372 | 31.372 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034582 | 0.034582 | 0.034582 | 0.0 | 0.11 Output | 8.9598e-05 | 8.9598e-05 | 8.9598e-05 | 0.0 | 0.00 Modify | 0.25092 | 0.25092 | 0.25092 | 0.0 | 0.79 Other | | 0.02354 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687894 ave 687894 max 687894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687894 Ave neighs/atom = 85.98675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422424330282, Press = 1.47786414545835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58435.737 -58435.737 -58692.713 -58692.713 248.53796 248.53796 45266.578 45266.578 -2639.425 -2639.425 50000 -58436.311 -58436.311 -58697.438 -58697.438 252.55237 252.55237 45238.45 45238.45 -170.67108 -170.67108 Loop time of 31.7371 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.509 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.428 | 31.428 | 31.428 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034293 | 0.034293 | 0.034293 | 0.0 | 0.11 Output | 6.1305e-05 | 6.1305e-05 | 6.1305e-05 | 0.0 | 0.00 Modify | 0.25082 | 0.25082 | 0.25082 | 0.0 | 0.79 Other | | 0.02379 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687858 ave 687858 max 687858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687858 Ave neighs/atom = 85.98225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406440356027, Press = -1.23817996577591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58436.311 -58436.311 -58697.438 -58697.438 252.55237 252.55237 45238.45 45238.45 -170.67108 -170.67108 51000 -58430.896 -58430.896 -58695.112 -58695.112 255.53975 255.53975 45217.803 45217.803 2123.214 2123.214 Loop time of 31.7241 on 1 procs for 1000 steps with 8000 atoms Performance: 2.723 ns/day, 8.812 hours/ns, 31.522 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 | 31.415 | 31.415 | 31.415 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034224 | 0.034224 | 0.034224 | 0.0 | 0.11 Output | 8.9669e-05 | 8.9669e-05 | 8.9669e-05 | 0.0 | 0.00 Modify | 0.25071 | 0.25071 | 0.25071 | 0.0 | 0.79 Other | | 0.02389 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687876 ave 687876 max 687876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687876 Ave neighs/atom = 85.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390117174002, Press = 1.27537982321213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58430.896 -58430.896 -58695.112 -58695.112 255.53975 255.53975 45217.803 45217.803 2123.214 2123.214 52000 -58433.285 -58433.285 -58693.456 -58693.456 251.62753 251.62753 45252.51 45252.51 -1231.542 -1231.542 Loop time of 31.6854 on 1 procs for 1000 steps with 8000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.560 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.377 | 31.377 | 31.377 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034412 | 0.034412 | 0.034412 | 0.0 | 0.11 Output | 5.6356e-05 | 5.6356e-05 | 5.6356e-05 | 0.0 | 0.00 Modify | 0.25091 | 0.25091 | 0.25091 | 0.0 | 0.79 Other | | 0.0235 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687912 ave 687912 max 687912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687912 Ave neighs/atom = 85.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404205827892, Press = 0.758577942384408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58433.285 -58433.285 -58693.456 -58693.456 251.62753 251.62753 45252.51 45252.51 -1231.542 -1231.542 53000 -58424.003 -58424.003 -58687.933 -58687.933 255.26318 255.26318 45242.26 45242.26 230.65903 230.65903 Loop time of 31.7246 on 1 procs for 1000 steps with 8000 atoms Performance: 2.723 ns/day, 8.812 hours/ns, 31.521 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.416 | 31.416 | 31.416 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0343 | 0.0343 | 0.0343 | 0.0 | 0.11 Output | 9.5099e-05 | 9.5099e-05 | 9.5099e-05 | 0.0 | 0.00 Modify | 0.25079 | 0.25079 | 0.25079 | 0.0 | 0.79 Other | | 0.02382 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687892 ave 687892 max 687892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687892 Ave neighs/atom = 85.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406953158966, Press = 0.101680227747921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58424.003 -58424.003 -58687.933 -58687.933 255.26318 255.26318 45242.26 45242.26 230.65903 230.65903 54000 -58434.607 -58434.607 -58695.25 -58695.25 252.08434 252.08434 45227.942 45227.942 1023.4186 1023.4186 Loop time of 31.7063 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.807 hours/ns, 31.540 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.398 | 31.398 | 31.398 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034398 | 0.034398 | 0.034398 | 0.0 | 0.11 Output | 7.2196e-05 | 7.2196e-05 | 7.2196e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 0.79 Other | | 0.0232 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687862 ave 687862 max 687862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687862 Ave neighs/atom = 85.98275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422298128003, Press = 1.03348472365928 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58434.607 -58434.607 -58695.25 -58695.25 252.08434 252.08434 45227.942 45227.942 1023.4186 1023.4186 55000 -58428.943 -58428.943 -58692.933 -58692.933 255.32155 255.32155 45260.448 45260.448 -1866.1292 -1866.1292 Loop time of 31.6854 on 1 procs for 1000 steps with 8000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.560 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.377 | 31.377 | 31.377 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034417 | 0.034417 | 0.034417 | 0.0 | 0.11 Output | 5.7589e-05 | 5.7589e-05 | 5.7589e-05 | 0.0 | 0.00 Modify | 0.25067 | 0.25067 | 0.25067 | 0.0 | 0.79 Other | | 0.02356 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687904 ave 687904 max 687904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687904 Ave neighs/atom = 85.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431034628012, Press = 0.617375125691853 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58428.943 -58428.943 -58692.933 -58692.933 255.32155 255.32155 45260.448 45260.448 -1866.1292 -1866.1292 56000 -58433.831 -58433.831 -58692.269 -58692.269 249.95213 249.95213 45229.305 45229.305 1116.1523 1116.1523 Loop time of 31.7003 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.806 hours/ns, 31.545 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 | 31.391 | 31.391 | 31.391 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034284 | 0.034284 | 0.034284 | 0.0 | 0.11 Output | 8.0221e-05 | 8.0221e-05 | 8.0221e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 0.79 Other | | 0.02386 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687898 ave 687898 max 687898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687898 Ave neighs/atom = 85.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429251890555, Press = -0.435980409468697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58433.831 -58433.831 -58692.269 -58692.269 249.95213 249.95213 45229.305 45229.305 1116.1523 1116.1523 57000 -58431.101 -58431.101 -58694.058 -58694.058 254.32208 254.32208 45219.082 45219.082 2070.6302 2070.6302 Loop time of 31.7205 on 1 procs for 1000 steps with 8000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.412 | 31.412 | 31.412 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034296 | 0.034296 | 0.034296 | 0.0 | 0.11 Output | 5.5514e-05 | 5.5514e-05 | 5.5514e-05 | 0.0 | 0.00 Modify | 0.2505 | 0.2505 | 0.2505 | 0.0 | 0.79 Other | | 0.02382 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687896 ave 687896 max 687896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687896 Ave neighs/atom = 85.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436464733773, Press = 1.91792404003599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58431.101 -58431.101 -58694.058 -58694.058 254.32208 254.32208 45219.082 45219.082 2070.6302 2070.6302 58000 -58426.801 -58426.801 -58691.318 -58691.318 255.83132 255.83132 45284.421 45284.421 -4018.7621 -4018.7621 Loop time of 31.6648 on 1 procs for 1000 steps with 8000 atoms Performance: 2.729 ns/day, 8.796 hours/ns, 31.581 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.356 | 31.356 | 31.356 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034315 | 0.034315 | 0.034315 | 0.0 | 0.11 Output | 8.5491e-05 | 8.5491e-05 | 8.5491e-05 | 0.0 | 0.00 Modify | 0.25064 | 0.25064 | 0.25064 | 0.0 | 0.79 Other | | 0.02389 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687900 ave 687900 max 687900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687900 Ave neighs/atom = 85.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432297478528, Press = 0.277840138957909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58426.801 -58426.801 -58691.318 -58691.318 255.83132 255.83132 45284.421 45284.421 -4018.7621 -4018.7621 59000 -58433.442 -58433.442 -58697.3 -58697.3 255.19364 255.19364 45229.13 45229.13 844.3627 844.3627 Loop time of 31.6971 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.549 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 | 31.388 | 31.388 | 31.388 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034446 | 0.034446 | 0.034446 | 0.0 | 0.11 Output | 5.7158e-05 | 5.7158e-05 | 5.7158e-05 | 0.0 | 0.00 Modify | 0.25056 | 0.25056 | 0.25056 | 0.0 | 0.79 Other | | 0.02377 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687854 ave 687854 max 687854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687854 Ave neighs/atom = 85.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448735340289, Press = 0.0779645803871527 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58433.442 -58433.442 -58697.3 -58697.3 255.19364 255.19364 45229.13 45229.13 844.3627 844.3627 60000 -58428.349 -58428.349 -58690.578 -58690.578 253.61856 253.61856 45239.012 45239.012 368.76238 368.76238 Loop time of 31.6485 on 1 procs for 1000 steps with 8000 atoms Performance: 2.730 ns/day, 8.791 hours/ns, 31.597 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.339 | 31.339 | 31.339 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034272 | 0.034272 | 0.034272 | 0.0 | 0.11 Output | 8.0121e-05 | 8.0121e-05 | 8.0121e-05 | 0.0 | 0.00 Modify | 0.25083 | 0.25083 | 0.25083 | 0.0 | 0.79 Other | | 0.02387 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687888 ave 687888 max 687888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687888 Ave neighs/atom = 85.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445922453671, Press = 0.924572929694023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58428.349 -58428.349 -58690.578 -58690.578 253.61856 253.61856 45239.012 45239.012 368.76238 368.76238 61000 -58432.885 -58432.885 -58697.304 -58697.304 255.73551 255.73551 45251.124 45251.124 -1269.6446 -1269.6446 Loop time of 31.686 on 1 procs for 1000 steps with 8000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.560 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.377 | 31.377 | 31.377 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034487 | 0.034487 | 0.034487 | 0.0 | 0.11 Output | 6.1486e-05 | 6.1486e-05 | 6.1486e-05 | 0.0 | 0.00 Modify | 0.25057 | 0.25057 | 0.25057 | 0.0 | 0.79 Other | | 0.02382 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687870 ave 687870 max 687870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687870 Ave neighs/atom = 85.98375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459969993299, Press = 0.26038985579571 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58432.885 -58432.885 -58697.304 -58697.304 255.73551 255.73551 45251.124 45251.124 -1269.6446 -1269.6446 62000 -58431.462 -58431.462 -58693.804 -58693.804 253.72766 253.72766 45215.846 45215.846 2300.0171 2300.0171 Loop time of 31.697 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.549 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 | 31.388 | 31.388 | 31.388 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034401 | 0.034401 | 0.034401 | 0.0 | 0.11 Output | 0.00015929 | 0.00015929 | 0.00015929 | 0.0 | 0.00 Modify | 0.25101 | 0.25101 | 0.25101 | 0.0 | 0.79 Other | | 0.02377 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687898 ave 687898 max 687898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687898 Ave neighs/atom = 85.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447169937851, Press = 0.0642445342069383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58431.462 -58431.462 -58693.804 -58693.804 253.72766 253.72766 45215.846 45215.846 2300.0171 2300.0171 63000 -58438.531 -58438.531 -58701.522 -58701.522 254.35571 254.35571 45234.041 45234.041 41.114321 41.114321 Loop time of 31.7073 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.538 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 | 31.398 | 31.398 | 31.398 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034414 | 0.034414 | 0.034414 | 0.0 | 0.11 Output | 5.6766e-05 | 5.6766e-05 | 5.6766e-05 | 0.0 | 0.00 Modify | 0.25085 | 0.25085 | 0.25085 | 0.0 | 0.79 Other | | 0.0238 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687892 ave 687892 max 687892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687892 Ave neighs/atom = 85.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.427443737052, Press = 2.04145762146851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58438.531 -58438.531 -58701.522 -58701.522 254.35571 254.35571 45234.041 45234.041 41.114321 41.114321 64000 -58430.573 -58430.573 -58691.758 -58691.758 252.60922 252.60922 45266.824 45266.824 -2474.7168 -2474.7168 Loop time of 31.7126 on 1 procs for 1000 steps with 8000 atoms Performance: 2.724 ns/day, 8.809 hours/ns, 31.533 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.404 | 31.404 | 31.404 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034265 | 0.034265 | 0.034265 | 0.0 | 0.11 Output | 8.1513e-05 | 8.1513e-05 | 8.1513e-05 | 0.0 | 0.00 Modify | 0.2508 | 0.2508 | 0.2508 | 0.0 | 0.79 Other | | 0.02384 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687928 ave 687928 max 687928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687928 Ave neighs/atom = 85.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416842935818, Press = -0.172390849546281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58430.573 -58430.573 -58691.758 -58691.758 252.60922 252.60922 45266.824 45266.824 -2474.7168 -2474.7168 65000 -58438.166 -58438.166 -58698.68 -58698.68 251.95924 251.95924 45215.807 45215.807 1995.6979 1995.6979 Loop time of 31.6866 on 1 procs for 1000 steps with 8000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.559 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.378 | 31.378 | 31.378 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 0.11 Output | 5.6296e-05 | 5.6296e-05 | 5.6296e-05 | 0.0 | 0.00 Modify | 0.25061 | 0.25061 | 0.25061 | 0.0 | 0.79 Other | | 0.0238 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687868 ave 687868 max 687868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687868 Ave neighs/atom = 85.9835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394259295229, Press = 0.124517136676828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58438.166 -58438.166 -58698.68 -58698.68 251.95924 251.95924 45215.807 45215.807 1995.6979 1995.6979 66000 -58428.461 -58428.461 -58691.096 -58691.096 254.01052 254.01052 45243.216 45243.216 -144.96033 -144.96033 Loop time of 31.709 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.4 | 31.4 | 31.4 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034488 | 0.034488 | 0.034488 | 0.0 | 0.11 Output | 8.8456e-05 | 8.8456e-05 | 8.8456e-05 | 0.0 | 0.00 Modify | 0.25094 | 0.25094 | 0.25094 | 0.0 | 0.79 Other | | 0.02386 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687924 ave 687924 max 687924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687924 Ave neighs/atom = 85.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383910422523, Press = 1.10525161117394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58428.461 -58428.461 -58691.096 -58691.096 254.01052 254.01052 45243.216 45243.216 -144.96033 -144.96033 67000 -58434.043 -58434.043 -58694.969 -58694.969 252.3582 252.3582 45248.877 45248.877 -968.61813 -968.61813 Loop time of 31.7371 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.509 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.428 | 31.428 | 31.428 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034364 | 0.034364 | 0.034364 | 0.0 | 0.11 Output | 6.2708e-05 | 6.2708e-05 | 6.2708e-05 | 0.0 | 0.00 Modify | 0.25085 | 0.25085 | 0.25085 | 0.0 | 0.79 Other | | 0.02378 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687902 ave 687902 max 687902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687902 Ave neighs/atom = 85.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393346115561, Press = 0.20044824289929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58434.043 -58434.043 -58694.969 -58694.969 252.3582 252.3582 45248.877 45248.877 -968.61813 -968.61813 68000 -58429.087 -58429.087 -58695.408 -58695.408 257.57562 257.57562 45236.727 45236.727 222.76919 222.76919 Loop time of 31.7329 on 1 procs for 1000 steps with 8000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.513 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.425 | 31.425 | 31.425 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034225 | 0.034225 | 0.034225 | 0.0 | 0.11 Output | 8.6703e-05 | 8.6703e-05 | 8.6703e-05 | 0.0 | 0.00 Modify | 0.2501 | 0.2501 | 0.2501 | 0.0 | 0.79 Other | | 0.02327 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687926 ave 687926 max 687926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687926 Ave neighs/atom = 85.99075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399009140194, Press = 0.343265007506617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58429.087 -58429.087 -58695.408 -58695.408 257.57562 257.57562 45236.727 45236.727 222.76919 222.76919 69000 -58437.713 -58437.713 -58697.377 -58697.377 251.13763 251.13763 45237.368 45237.368 -75.894481 -75.894481 Loop time of 31.7114 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.809 hours/ns, 31.534 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 | 31.403 | 31.403 | 31.403 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034282 | 0.034282 | 0.034282 | 0.0 | 0.11 Output | 5.6065e-05 | 5.6065e-05 | 5.6065e-05 | 0.0 | 0.00 Modify | 0.25013 | 0.25013 | 0.25013 | 0.0 | 0.79 Other | | 0.02349 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687866 ave 687866 max 687866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687866 Ave neighs/atom = 85.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388816940253, Press = 0.566440665247346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58437.713 -58437.713 -58697.377 -58697.377 251.13763 251.13763 45237.368 45237.368 -75.894481 -75.894481 70000 -58430.465 -58430.465 -58692.142 -58692.142 253.0843 253.0843 45246.399 45246.399 -522.14311 -522.14311 Loop time of 31.7402 on 1 procs for 1000 steps with 8000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.506 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 | 31.431 | 31.431 | 31.431 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034602 | 0.034602 | 0.034602 | 0.0 | 0.11 Output | 8.3988e-05 | 8.3988e-05 | 8.3988e-05 | 0.0 | 0.00 Modify | 0.25087 | 0.25087 | 0.25087 | 0.0 | 0.79 Other | | 0.02359 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687916 ave 687916 max 687916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687916 Ave neighs/atom = 85.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378104601828, Press = 0.176010921332808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58430.465 -58430.465 -58692.142 -58692.142 253.0843 253.0843 45246.399 45246.399 -522.14311 -522.14311 71000 -58435.002 -58435.002 -58696.211 -58696.211 252.63193 252.63193 45217.49 45217.49 2059.196 2059.196 Loop time of 31.6931 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.804 hours/ns, 31.553 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 | 31.384 | 31.384 | 31.384 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034346 | 0.034346 | 0.034346 | 0.0 | 0.11 Output | 5.6306e-05 | 5.6306e-05 | 5.6306e-05 | 0.0 | 0.00 Modify | 0.25046 | 0.25046 | 0.25046 | 0.0 | 0.79 Other | | 0.02377 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687876 ave 687876 max 687876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687876 Ave neighs/atom = 85.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354923948209, Press = 0.452141778124291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58435.002 -58435.002 -58696.211 -58696.211 252.63193 252.63193 45217.49 45217.49 2059.196 2059.196 72000 -58432.615 -58432.615 -58696.213 -58696.213 254.94196 254.94196 45254.091 45254.091 -1534.4361 -1534.4361 Loop time of 31.652 on 1 procs for 1000 steps with 8000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.594 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 | 31.343 | 31.343 | 31.343 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03461 | 0.03461 | 0.03461 | 0.0 | 0.11 Output | 9.2755e-05 | 9.2755e-05 | 9.2755e-05 | 0.0 | 0.00 Modify | 0.25088 | 0.25088 | 0.25088 | 0.0 | 0.79 Other | | 0.02373 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687894 ave 687894 max 687894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687894 Ave neighs/atom = 85.98675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.353211881278, Press = 1.13174743115152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58432.615 -58432.615 -58696.213 -58696.213 254.94196 254.94196 45254.091 45254.091 -1534.4361 -1534.4361 73000 -58433.787 -58433.787 -58694.209 -58694.209 251.87088 251.87088 45255.154 45255.154 -1520.6734 -1520.6734 Loop time of 31.6906 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.555 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.382 | 31.382 | 31.382 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034239 | 0.034239 | 0.034239 | 0.0 | 0.11 Output | 7.7285e-05 | 7.7285e-05 | 7.7285e-05 | 0.0 | 0.00 Modify | 0.25043 | 0.25043 | 0.25043 | 0.0 | 0.79 Other | | 0.02373 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687880 ave 687880 max 687880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687880 Ave neighs/atom = 85.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.338562206977, Press = -0.621600915554376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58433.787 -58433.787 -58694.209 -58694.209 251.87088 251.87088 45255.154 45255.154 -1520.6734 -1520.6734 74000 -58439.088 -58439.088 -58703.382 -58703.382 255.6155 255.6155 45210.986 45210.986 2228.3495 2228.3495 Loop time of 31.6399 on 1 procs for 1000 steps with 8000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.606 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.332 | 31.332 | 31.332 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034382 | 0.034382 | 0.034382 | 0.0 | 0.11 Output | 5.6947e-05 | 5.6947e-05 | 5.6947e-05 | 0.0 | 0.00 Modify | 0.2499 | 0.2499 | 0.2499 | 0.0 | 0.79 Other | | 0.02346 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687890 ave 687890 max 687890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687890 Ave neighs/atom = 85.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329593919846, Press = 0.468926158801985 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58439.088 -58439.088 -58703.382 -58703.382 255.6155 255.6155 45210.986 45210.986 2228.3495 2228.3495 75000 -58431.543 -58431.543 -58691.634 -58691.634 251.55054 251.55054 45244.347 45244.347 -289.51721 -289.51721 Loop time of 31.3067 on 1 procs for 1000 steps with 8000 atoms Performance: 2.760 ns/day, 8.696 hours/ns, 31.942 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.998 | 30.998 | 30.998 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034115 | 0.034115 | 0.034115 | 0.0 | 0.11 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.00 Modify | 0.25034 | 0.25034 | 0.25034 | 0.0 | 0.80 Other | | 0.02379 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687928 ave 687928 max 687928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687928 Ave neighs/atom = 85.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3113830964, Press = 0.683875184704894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58431.543 -58431.543 -58691.634 -58691.634 251.55054 251.55054 45244.347 45244.347 -289.51721 -289.51721 76000 -58433.582 -58433.582 -58693.809 -58693.809 251.68235 251.68235 45244.155 45244.155 -512.87633 -512.87633 Loop time of 31.7022 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.806 hours/ns, 31.544 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.394 | 31.394 | 31.394 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034474 | 0.034474 | 0.034474 | 0.0 | 0.11 Output | 5.6476e-05 | 5.6476e-05 | 5.6476e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.79 Other | | 0.02372 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687914 ave 687914 max 687914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687914 Ave neighs/atom = 85.98925 Neighbor list builds = 0 Dangerous builds = 0 45239.6149069378 LAMMPS calculation completed