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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31153.5557782513 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_486450342170_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13533.917 -13533.917 -13620 -13620 333.15 333.15 31153.556 31153.556 2951.4147 2951.4147 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81892 -742.81892 Loop time of 16.9348 on 1 procs for 1000 steps with 2000 atoms Performance: 5.102 ns/day, 4.704 hours/ns, 59.050 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 | 16.853 | 16.853 | 16.853 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 0.09 Output | 0.00014752 | 0.00014752 | 0.00014752 | 0.0 | 0.00 Modify | 0.06019 | 0.06019 | 0.06019 | 0.0 | 0.36 Other | | 0.005511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81892 -742.81892 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97722 -337.97722 Loop time of 21.3608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.934 hours/ns, 46.815 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.281 | 21.281 | 21.281 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01519 | 0.01519 | 0.01519 | 0.0 | 0.07 Output | 6.1315e-05 | 6.1315e-05 | 6.1315e-05 | 0.0 | 0.00 Modify | 0.059583 | 0.059583 | 0.059583 | 0.0 | 0.28 Other | | 0.005318 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133956 ave 133956 max 133956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133956 Ave neighs/atom = 66.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97722 -337.97722 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.52342 389.52342 Loop time of 21.5807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.004 ns/day, 5.995 hours/ns, 46.338 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.495 | 21.495 | 21.495 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 0.08 Output | 0.00025071 | 0.00025071 | 0.00025071 | 0.0 | 0.00 Modify | 0.060815 | 0.060815 | 0.060815 | 0.0 | 0.28 Other | | 0.007871 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134734 ave 134734 max 134734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134734 Ave neighs/atom = 67.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.52342 389.52342 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1684 2763.1684 Loop time of 21.8302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.808 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.737 | 21.737 | 21.737 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018607 | 0.018607 | 0.018607 | 0.0 | 0.09 Output | 4.5816e-05 | 4.5816e-05 | 4.5816e-05 | 0.0 | 0.00 Modify | 0.063092 | 0.063092 | 0.063092 | 0.0 | 0.29 Other | | 0.01117 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 67.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1684 2763.1684 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3907 3087.3907 Loop time of 21.6759 on 1 procs for 1000 steps with 2000 atoms Performance: 3.986 ns/day, 6.021 hours/ns, 46.134 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.591 | 21.591 | 21.591 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 0.07 Output | 9.1823e-05 | 9.1823e-05 | 9.1823e-05 | 0.0 | 0.00 Modify | 0.060896 | 0.060896 | 0.060896 | 0.0 | 0.28 Other | | 0.007211 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134884 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 67.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.257473727159, Press = -225.196677344385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3907 3087.3907 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08349 -283.08349 Loop time of 21.868 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.729 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.773 | 21.773 | 21.773 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 0.08 Output | 6.7076e-05 | 6.7076e-05 | 6.7076e-05 | 0.0 | 0.00 Modify | 0.06577 | 0.06577 | 0.06577 | 0.0 | 0.30 Other | | 0.0111 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135282 ave 135282 max 135282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135282 Ave neighs/atom = 67.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.549735119575, Press = -38.1335424666834 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08349 -283.08349 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60798 335.60798 31344.311 31344.311 -812.74772 -812.74772 Loop time of 21.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.772 | 21.772 | 21.772 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 0.08 Output | 4.0306e-05 | 4.0306e-05 | 4.0306e-05 | 0.0 | 0.00 Modify | 0.064447 | 0.064447 | 0.064447 | 0.0 | 0.29 Other | | 0.008933 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135148 Ave neighs/atom = 67.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.602116463723, Press = -35.7099852807736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60798 335.60798 31344.311 31344.311 -812.74772 -812.74772 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.736908 -63.736908 Loop time of 21.7821 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.051 hours/ns, 45.909 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.693 | 21.693 | 21.693 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 0.08 Output | 6.3169e-05 | 6.3169e-05 | 6.3169e-05 | 0.0 | 0.00 Modify | 0.063955 | 0.063955 | 0.063955 | 0.0 | 0.29 Other | | 0.008344 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134680 ave 134680 max 134680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134680 Ave neighs/atom = 67.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.55426571925, Press = -32.0894048726051 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.736908 -63.736908 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97024 346.97024 31309.456 31309.456 2016.1285 2016.1285 Loop time of 21.9251 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.610 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.829 | 21.829 | 21.829 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.08 Output | 5.3471e-05 | 5.3471e-05 | 5.3471e-05 | 0.0 | 0.00 Modify | 0.065991 | 0.065991 | 0.065991 | 0.0 | 0.30 Other | | 0.01127 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134660 ave 134660 max 134660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134660 Ave neighs/atom = 67.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.934087217981, Press = -22.5793765894224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97024 346.97024 31309.456 31309.456 2016.1285 2016.1285 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.61171 334.61171 31277.901 31277.901 4192.4029 4192.4029 Loop time of 21.9588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.100 hours/ns, 45.540 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 | 21.862 | 21.862 | 21.862 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 0.09 Output | 8.0912e-05 | 8.0912e-05 | 8.0912e-05 | 0.0 | 0.00 Modify | 0.066166 | 0.066166 | 0.066166 | 0.0 | 0.30 Other | | 0.01138 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135000 ave 135000 max 135000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135000 Ave neighs/atom = 67.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27651548817, Press = 5.08468655725478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.61171 334.61171 31277.901 31277.901 4192.4029 4192.4029 11000 -13443.973 -13443.973 -13531.875 -13531.875 340.18961 340.18961 31365.864 31365.864 -2618.9753 -2618.9753 Loop time of 21.9492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.936 ns/day, 6.097 hours/ns, 45.560 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 | 21.853 | 21.853 | 21.853 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 0.09 Output | 4.7299e-05 | 4.7299e-05 | 4.7299e-05 | 0.0 | 0.00 Modify | 0.066262 | 0.066262 | 0.066262 | 0.0 | 0.30 Other | | 0.01162 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135138 ave 135138 max 135138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135138 Ave neighs/atom = 67.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982127357444, Press = 3.29673416450164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13443.973 -13443.973 -13531.875 -13531.875 340.18961 340.18961 31365.864 31365.864 -2618.9753 -2618.9753 12000 -13447.222 -13447.222 -13531.996 -13531.996 328.08402 328.08402 31356.359 31356.359 -1842.7744 -1842.7744 Loop time of 21.8305 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.807 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.734 | 21.734 | 21.734 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 0.09 Output | 6.2848e-05 | 6.2848e-05 | 6.2848e-05 | 0.0 | 0.00 Modify | 0.066179 | 0.066179 | 0.066179 | 0.0 | 0.30 Other | | 0.01159 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134564 ave 134564 max 134564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134564 Ave neighs/atom = 67.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.692422075955, Press = -10.1035181044651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13447.222 -13447.222 -13531.996 -13531.996 328.08402 328.08402 31356.359 31356.359 -1842.7744 -1842.7744 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13857 329.13857 31335.015 31335.015 -301.9549 -301.9549 Loop time of 21.8396 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.788 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.744 | 21.744 | 21.744 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.08 Output | 6.1295e-05 | 6.1295e-05 | 6.1295e-05 | 0.0 | 0.00 Modify | 0.065863 | 0.065863 | 0.065863 | 0.0 | 0.30 Other | | 0.01096 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134564 ave 134564 max 134564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134564 Ave neighs/atom = 67.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769357772447, Press = -10.7771302939947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13857 329.13857 31335.015 31335.015 -301.9549 -301.9549 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.93979 337.93979 31319.87 31319.87 1777.2186 1777.2186 Loop time of 21.9577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.542 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.86 | 21.86 | 21.86 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 0.09 Output | 6.4932e-05 | 6.4932e-05 | 6.4932e-05 | 0.0 | 0.00 Modify | 0.066425 | 0.066425 | 0.066425 | 0.0 | 0.30 Other | | 0.01177 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134824 ave 134824 max 134824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134824 Ave neighs/atom = 67.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13253308421, Press = -8.33841428631373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.93979 337.93979 31319.87 31319.87 1777.2186 1777.2186 15000 -13445.155 -13445.155 -13532.298 -13532.298 337.25192 337.25192 31306.02 31306.02 2377.0941 2377.0941 Loop time of 21.9559 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.546 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.859 | 21.859 | 21.859 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 0.09 Output | 6.3078e-05 | 6.3078e-05 | 6.3078e-05 | 0.0 | 0.00 Modify | 0.066448 | 0.066448 | 0.066448 | 0.0 | 0.30 Other | | 0.01184 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135380 ave 135380 max 135380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135380 Ave neighs/atom = 67.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.21564248142, Press = -1.56099849786772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13445.155 -13445.155 -13532.298 -13532.298 337.25192 337.25192 31306.02 31306.02 2377.0941 2377.0941 16000 -13446.934 -13446.934 -13532.481 -13532.481 331.07364 331.07364 31357.91 31357.91 -1974.0632 -1974.0632 Loop time of 21.8986 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.083 hours/ns, 45.665 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.804 | 21.804 | 21.804 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018284 | 0.018284 | 0.018284 | 0.0 | 0.08 Output | 6.7817e-05 | 6.7817e-05 | 6.7817e-05 | 0.0 | 0.00 Modify | 0.065477 | 0.065477 | 0.065477 | 0.0 | 0.30 Other | | 0.01087 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135080 ave 135080 max 135080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135080 Ave neighs/atom = 67.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.204208207623, Press = 0.303021597291701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13446.934 -13446.934 -13532.481 -13532.481 331.07364 331.07364 31357.91 31357.91 -1974.0632 -1974.0632 17000 -13443.498 -13443.498 -13529.321 -13529.321 332.14277 332.14277 31371.969 31371.969 -2805.2869 -2805.2869 Loop time of 21.882 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.078 hours/ns, 45.700 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.786 | 21.786 | 21.786 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 0.09 Output | 5.1597e-05 | 5.1597e-05 | 5.1597e-05 | 0.0 | 0.00 Modify | 0.066147 | 0.066147 | 0.066147 | 0.0 | 0.30 Other | | 0.01149 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134472 ave 134472 max 134472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134472 Ave neighs/atom = 67.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942223342057, Press = -6.04717115451657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13443.498 -13443.498 -13529.321 -13529.321 332.14277 332.14277 31371.969 31371.969 -2805.2869 -2805.2869 18000 -13446.708 -13446.708 -13533.186 -13533.186 334.67735 334.67735 31337.937 31337.937 -501.85429 -501.85429 Loop time of 21.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.072 hours/ns, 45.750 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.763 | 21.763 | 21.763 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 0.08 Output | 5.7057e-05 | 5.7057e-05 | 5.7057e-05 | 0.0 | 0.00 Modify | 0.065623 | 0.065623 | 0.065623 | 0.0 | 0.30 Other | | 0.0108 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134578 ave 134578 max 134578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134578 Ave neighs/atom = 67.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983844144455, Press = -6.28073229875472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13446.708 -13446.708 -13533.186 -13533.186 334.67735 334.67735 31337.937 31337.937 -501.85429 -501.85429 19000 -13443.661 -13443.661 -13531.521 -13531.521 340.02853 340.02853 31328.697 31328.697 743.19907 743.19907 Loop time of 21.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.711 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.78 | 21.78 | 21.78 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 0.09 Output | 4.6768e-05 | 4.6768e-05 | 4.6768e-05 | 0.0 | 0.00 Modify | 0.066226 | 0.066226 | 0.066226 | 0.0 | 0.30 Other | | 0.01147 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 67.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168122001239, Press = -4.29035485017761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13443.661 -13443.661 -13531.521 -13531.521 340.02853 340.02853 31328.697 31328.697 743.19907 743.19907 20000 -13445.756 -13445.756 -13531.539 -13531.539 331.98908 331.98908 31323.718 31323.718 1019.5086 1019.5086 Loop time of 21.8798 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.704 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.786 | 21.786 | 21.786 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017992 | 0.017992 | 0.017992 | 0.0 | 0.08 Output | 4.9173e-05 | 4.9173e-05 | 4.9173e-05 | 0.0 | 0.00 Modify | 0.06525 | 0.06525 | 0.06525 | 0.0 | 0.30 Other | | 0.01044 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135052 ave 135052 max 135052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135052 Ave neighs/atom = 67.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362168629469, Press = -2.3191462512139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13445.756 -13445.756 -13531.539 -13531.539 331.98908 331.98908 31323.718 31323.718 1019.5086 1019.5086 21000 -13442.88 -13442.88 -13529.321 -13529.321 334.53528 334.53528 31355.216 31355.216 -1407.1597 -1407.1597 Loop time of 21.8136 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.843 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.726 | 21.726 | 21.726 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 0.08 Output | 4.8331e-05 | 4.8331e-05 | 4.8331e-05 | 0.0 | 0.00 Modify | 0.063503 | 0.063503 | 0.063503 | 0.0 | 0.29 Other | | 0.007473 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135064 ave 135064 max 135064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135064 Ave neighs/atom = 67.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383252622422, Press = -1.61119253907339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13442.88 -13442.88 -13529.321 -13529.321 334.53528 334.53528 31355.216 31355.216 -1407.1597 -1407.1597 22000 -13447.175 -13447.175 -13532.511 -13532.511 330.26016 330.26016 31367.576 31367.576 -2894.1136 -2894.1136 Loop time of 21.704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.074 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.616 | 21.616 | 21.616 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 0.08 Output | 3.8662e-05 | 3.8662e-05 | 3.8662e-05 | 0.0 | 0.00 Modify | 0.063525 | 0.063525 | 0.063525 | 0.0 | 0.29 Other | | 0.007622 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134850 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134850 Ave neighs/atom = 67.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.228354261804, Press = -5.46446971760267 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13447.175 -13447.175 -13532.511 -13532.511 330.26016 330.26016 31367.576 31367.576 -2894.1136 -2894.1136 23000 -13443.261 -13443.261 -13533.059 -13533.059 347.52676 347.52676 31335.465 31335.465 -12.421202 -12.421202 Loop time of 22.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 3.898 ns/day, 6.156 hours/ns, 45.121 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.068 | 22.068 | 22.068 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.08 Output | 6.6224e-05 | 6.6224e-05 | 6.6224e-05 | 0.0 | 0.00 Modify | 0.066259 | 0.066259 | 0.066259 | 0.0 | 0.30 Other | | 0.01032 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134344 ave 134344 max 134344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134344 Ave neighs/atom = 67.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152998865235, Press = -6.82398566853133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13443.261 -13443.261 -13533.059 -13533.059 347.52676 347.52676 31335.465 31335.465 -12.421202 -12.421202 24000 -13445.092 -13445.092 -13531.342 -13531.342 333.79378 333.79378 31297.952 31297.952 3292.1742 3292.1742 Loop time of 22.1845 on 1 procs for 1000 steps with 2000 atoms Performance: 3.895 ns/day, 6.162 hours/ns, 45.077 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.086 | 22.086 | 22.086 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 0.09 Output | 7.967e-05 | 7.967e-05 | 7.967e-05 | 0.0 | 0.00 Modify | 0.067278 | 0.067278 | 0.067278 | 0.0 | 0.30 Other | | 0.01183 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134684 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 67.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152588396375, Press = -3.46868132675865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13445.092 -13445.092 -13531.342 -13531.342 333.79378 333.79378 31297.952 31297.952 3292.1742 3292.1742 25000 -13446.921 -13446.921 -13532.865 -13532.865 332.61253 332.61253 31310.227 31310.227 2003.4526 2003.4526 Loop time of 22.1699 on 1 procs for 1000 steps with 2000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.106 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.072 | 22.072 | 22.072 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 0.09 Output | 6.6274e-05 | 6.6274e-05 | 6.6274e-05 | 0.0 | 0.00 Modify | 0.066983 | 0.066983 | 0.066983 | 0.0 | 0.30 Other | | 0.01173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135238 ave 135238 max 135238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135238 Ave neighs/atom = 67.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314726527578, Press = -0.490601956014097 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13446.921 -13446.921 -13532.865 -13532.865 332.61253 332.61253 31310.227 31310.227 2003.4526 2003.4526 26000 -13442.376 -13442.376 -13530.051 -13530.051 339.3112 339.3112 31356.283 31356.283 -1477.5389 -1477.5389 Loop time of 22.0733 on 1 procs for 1000 steps with 2000 atoms Performance: 3.914 ns/day, 6.131 hours/ns, 45.304 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.975 | 21.975 | 21.975 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 0.09 Output | 6.2828e-05 | 6.2828e-05 | 6.2828e-05 | 0.0 | 0.00 Modify | 0.067137 | 0.067137 | 0.067137 | 0.0 | 0.30 Other | | 0.01176 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134804 ave 134804 max 134804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134804 Ave neighs/atom = 67.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352268031486, Press = -1.26889106362847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13442.376 -13442.376 -13530.051 -13530.051 339.3112 339.3112 31356.283 31356.283 -1477.5389 -1477.5389 27000 -13446.282 -13446.282 -13531.316 -13531.316 329.08779 329.08779 31352.746 31352.746 -1386.775 -1386.775 Loop time of 22.108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.908 ns/day, 6.141 hours/ns, 45.232 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.01 | 22.01 | 22.01 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019144 | 0.019144 | 0.019144 | 0.0 | 0.09 Output | 6.1335e-05 | 6.1335e-05 | 6.1335e-05 | 0.0 | 0.00 Modify | 0.067205 | 0.067205 | 0.067205 | 0.0 | 0.30 Other | | 0.01194 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134750 ave 134750 max 134750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134750 Ave neighs/atom = 67.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37586013163, Press = -3.84537532246414 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13446.282 -13446.282 -13531.316 -13531.316 329.08779 329.08779 31352.746 31352.746 -1386.775 -1386.775 28000 -13444.988 -13444.988 -13532.405 -13532.405 338.30937 338.30937 31333.411 31333.411 187.17055 187.17055 Loop time of 22.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.997 | 21.997 | 21.997 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.08 Output | 6.5543e-05 | 6.5543e-05 | 6.5543e-05 | 0.0 | 0.00 Modify | 0.066141 | 0.066141 | 0.066141 | 0.0 | 0.30 Other | | 0.01077 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134544 ave 134544 max 134544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134544 Ave neighs/atom = 67.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387126575141, Press = -3.50654403334035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13444.988 -13444.988 -13532.405 -13532.405 338.30937 338.30937 31333.411 31333.411 187.17055 187.17055 29000 -13446.413 -13446.413 -13530.511 -13530.511 325.46593 325.46593 31323.928 31323.928 998.50185 998.50185 Loop time of 22.0588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.917 ns/day, 6.127 hours/ns, 45.333 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.964 | 21.964 | 21.964 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.08 Output | 5.883e-05 | 5.883e-05 | 5.883e-05 | 0.0 | 0.00 Modify | 0.066073 | 0.066073 | 0.066073 | 0.0 | 0.30 Other | | 0.0105 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134820 ave 134820 max 134820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134820 Ave neighs/atom = 67.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257174808846, Press = -2.54176552240852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13446.413 -13446.413 -13530.511 -13530.511 325.46593 325.46593 31323.928 31323.928 998.50185 998.50185 30000 -13445.019 -13445.019 -13528.908 -13528.908 324.6609 324.6609 31327.273 31327.273 1044.4387 1044.4387 Loop time of 22.1755 on 1 procs for 1000 steps with 2000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.095 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.081 | 22.081 | 22.081 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.08 Output | 4.8762e-05 | 4.8762e-05 | 4.8762e-05 | 0.0 | 0.00 Modify | 0.065888 | 0.065888 | 0.065888 | 0.0 | 0.30 Other | | 0.01028 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135156 ave 135156 max 135156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135156 Ave neighs/atom = 67.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178862476028, Press = -2.1344260308608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13445.019 -13445.019 -13528.908 -13528.908 324.6609 324.6609 31327.273 31327.273 1044.4387 1044.4387 31000 -13445.855 -13445.855 -13532.052 -13532.052 333.59231 333.59231 31334.707 31334.707 65.409205 65.409205 Loop time of 22.0534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.918 ns/day, 6.126 hours/ns, 45.344 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.96 | 21.96 | 21.96 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.08 Output | 6.2928e-05 | 6.2928e-05 | 6.2928e-05 | 0.0 | 0.00 Modify | 0.065566 | 0.065566 | 0.065566 | 0.0 | 0.30 Other | | 0.01023 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135174 ave 135174 max 135174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135174 Ave neighs/atom = 67.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.15806142919, Press = -2.66345505294151 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13445.855 -13445.855 -13532.052 -13532.052 333.59231 333.59231 31334.707 31334.707 65.409205 65.409205 32000 -13441.751 -13441.751 -13529.755 -13529.755 340.58652 340.58652 31339.139 31339.139 -28.467175 -28.467175 Loop time of 22.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 3.920 ns/day, 6.122 hours/ns, 45.375 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 0.08 Output | 7.956e-05 | 7.956e-05 | 7.956e-05 | 0.0 | 0.00 Modify | 0.064958 | 0.064958 | 0.064958 | 0.0 | 0.29 Other | | 0.009506 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134596 ave 134596 max 134596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134596 Ave neighs/atom = 67.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248740529528, Press = -2.5394184479377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13441.751 -13441.751 -13529.755 -13529.755 340.58652 340.58652 31339.139 31339.139 -28.467175 -28.467175 33000 -13446.204 -13446.204 -13530.734 -13530.734 327.13684 327.13684 31334.103 31334.103 92.939659 92.939659 Loop time of 22.0365 on 1 procs for 1000 steps with 2000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.379 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.942 | 21.942 | 21.942 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 0.08 Output | 4.9863e-05 | 4.9863e-05 | 4.9863e-05 | 0.0 | 0.00 Modify | 0.065709 | 0.065709 | 0.065709 | 0.0 | 0.30 Other | | 0.01042 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134958 ave 134958 max 134958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134958 Ave neighs/atom = 67.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319534379429, Press = -2.66577389504015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13446.204 -13446.204 -13530.734 -13530.734 327.13684 327.13684 31334.103 31334.103 92.939659 92.939659 34000 -13437.345 -13437.345 -13527.269 -13527.269 348.01612 348.01612 31342.697 31342.697 171.70228 171.70228 Loop time of 22.0331 on 1 procs for 1000 steps with 2000 atoms Performance: 3.921 ns/day, 6.120 hours/ns, 45.386 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.938 | 21.938 | 21.938 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 0.08 Output | 3.8863e-05 | 3.8863e-05 | 3.8863e-05 | 0.0 | 0.00 Modify | 0.066146 | 0.066146 | 0.066146 | 0.0 | 0.30 Other | | 0.01086 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134948 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134948 Ave neighs/atom = 67.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401605385559, Press = -2.54377758901719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13437.345 -13437.345 -13527.269 -13527.269 348.01612 348.01612 31342.697 31342.697 171.70228 171.70228 35000 -13445.702 -13445.702 -13531.344 -13531.344 331.44504 331.44504 31330.688 31330.688 243.83831 243.83831 Loop time of 22.0178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.418 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 | 21.928 | 21.928 | 21.928 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 0.08 Output | 7.8908e-05 | 7.8908e-05 | 7.8908e-05 | 0.0 | 0.00 Modify | 0.064444 | 0.064444 | 0.064444 | 0.0 | 0.29 Other | | 0.008681 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134964 ave 134964 max 134964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134964 Ave neighs/atom = 67.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476381961186, Press = -2.10622175850489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13445.702 -13445.702 -13531.344 -13531.344 331.44504 331.44504 31330.688 31330.688 243.83831 243.83831 36000 -13441.367 -13441.367 -13528.655 -13528.655 337.81255 337.81255 31340.318 31340.318 -79.768137 -79.768137 Loop time of 22.0558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.917 ns/day, 6.127 hours/ns, 45.339 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 | 21.966 | 21.966 | 21.966 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.08 Output | 4.4314e-05 | 4.4314e-05 | 4.4314e-05 | 0.0 | 0.00 Modify | 0.064455 | 0.064455 | 0.064455 | 0.0 | 0.29 Other | | 0.00866 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134818 ave 134818 max 134818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134818 Ave neighs/atom = 67.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52723022169, Press = -2.03629048710889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13441.367 -13441.367 -13528.655 -13528.655 337.81255 337.81255 31340.318 31340.318 -79.768137 -79.768137 37000 -13445.954 -13445.954 -13532.26 -13532.26 334.0151 334.0151 31346.699 31346.699 -1121.1832 -1121.1832 Loop time of 22.0792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.913 ns/day, 6.133 hours/ns, 45.291 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 | 21.989 | 21.989 | 21.989 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 0.08 Output | 4.793e-05 | 4.793e-05 | 4.793e-05 | 0.0 | 0.00 Modify | 0.064873 | 0.064873 | 0.064873 | 0.0 | 0.29 Other | | 0.008578 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135056 ave 135056 max 135056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135056 Ave neighs/atom = 67.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581792791396, Press = -2.37006951798406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13445.954 -13445.954 -13532.26 -13532.26 334.0151 334.0151 31346.699 31346.699 -1121.1832 -1121.1832 38000 -13444.628 -13444.628 -13531.578 -13531.578 336.50472 336.50472 31352.693 31352.693 -1264.2749 -1264.2749 Loop time of 22.1139 on 1 procs for 1000 steps with 2000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.220 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.018 | 22.018 | 22.018 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 0.08 Output | 6.2377e-05 | 6.2377e-05 | 6.2377e-05 | 0.0 | 0.00 Modify | 0.066322 | 0.066322 | 0.066322 | 0.0 | 0.30 Other | | 0.01084 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134748 ave 134748 max 134748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134748 Ave neighs/atom = 67.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550140885543, Press = -3.29266217801294 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13444.628 -13444.628 -13531.578 -13531.578 336.50472 336.50472 31352.693 31352.693 -1264.2749 -1264.2749 39000 -13445.789 -13445.789 -13531.705 -13531.705 332.50337 332.50337 31309.207 31309.207 2183.5385 2183.5385 Loop time of 22.0402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.920 ns/day, 6.122 hours/ns, 45.372 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 | 21.949 | 21.949 | 21.949 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 0.08 Output | 3.3543e-05 | 3.3543e-05 | 3.3543e-05 | 0.0 | 0.00 Modify | 0.064837 | 0.064837 | 0.064837 | 0.0 | 0.29 Other | | 0.009002 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134602 ave 134602 max 134602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134602 Ave neighs/atom = 67.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.509454808875, Press = -3.85234278996962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13445.789 -13445.789 -13531.705 -13531.705 332.50337 332.50337 31309.207 31309.207 2183.5385 2183.5385 40000 -13446.388 -13446.388 -13532.825 -13532.825 334.52274 334.52274 31295.907 31295.907 3015.5087 3015.5087 Loop time of 21.9957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.463 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 | 21.913 | 21.913 | 21.913 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 0.07 Output | 2.9114e-05 | 2.9114e-05 | 2.9114e-05 | 0.0 | 0.00 Modify | 0.062416 | 0.062416 | 0.062416 | 0.0 | 0.28 Other | | 0.005438 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135248 ave 135248 max 135248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135248 Ave neighs/atom = 67.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416835815376, Press = -1.25512139274949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13446.388 -13446.388 -13532.825 -13532.825 334.52274 334.52274 31295.907 31295.907 3015.5087 3015.5087 41000 -13443.934 -13443.934 -13530.354 -13530.354 334.45526 334.45526 31341.621 31341.621 -250.93785 -250.93785 Loop time of 22.0353 on 1 procs for 1000 steps with 2000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.382 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.952 | 21.952 | 21.952 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 0.07 Output | 2.9766e-05 | 2.9766e-05 | 2.9766e-05 | 0.0 | 0.00 Modify | 0.062212 | 0.062212 | 0.062212 | 0.0 | 0.28 Other | | 0.005216 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135568 ave 135568 max 135568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135568 Ave neighs/atom = 67.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396982012488, Press = -1.0484055210205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13443.934 -13443.934 -13530.354 -13530.354 334.45526 334.45526 31341.621 31341.621 -250.93785 -250.93785 42000 -13445.687 -13445.687 -13531.258 -13531.258 331.16975 331.16975 31347.984 31347.984 -973.80677 -973.80677 Loop time of 21.8817 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.700 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.799 | 21.799 | 21.799 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 0.07 Output | 3.3072e-05 | 3.3072e-05 | 3.3072e-05 | 0.0 | 0.00 Modify | 0.062193 | 0.062193 | 0.062193 | 0.0 | 0.28 Other | | 0.005204 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 67.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.311724247277, Press = -2.04224588513975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13445.687 -13445.687 -13531.258 -13531.258 331.16975 331.16975 31347.984 31347.984 -973.80677 -973.80677 43000 -13448.46 -13448.46 -13533.982 -13533.982 330.98191 330.98191 31335.05 31335.05 -403.38005 -403.38005 Loop time of 21.9659 on 1 procs for 1000 steps with 2000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.525 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 | 21.883 | 21.883 | 21.883 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 0.07 Output | 4.0536e-05 | 4.0536e-05 | 4.0536e-05 | 0.0 | 0.00 Modify | 0.06242 | 0.06242 | 0.06242 | 0.0 | 0.28 Other | | 0.00523 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134872 ave 134872 max 134872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134872 Ave neighs/atom = 67.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278993753582, Press = -2.32426670855143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13448.46 -13448.46 -13533.982 -13533.982 330.98191 330.98191 31335.05 31335.05 -403.38005 -403.38005 44000 -13444.86 -13444.86 -13531.954 -13531.954 337.06151 337.06151 31332.505 31332.505 191.86329 191.86329 Loop time of 21.9818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.931 ns/day, 6.106 hours/ns, 45.492 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 | 21.899 | 21.899 | 21.899 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015412 | 0.015412 | 0.015412 | 0.0 | 0.07 Output | 2.9936e-05 | 2.9936e-05 | 2.9936e-05 | 0.0 | 0.00 Modify | 0.062382 | 0.062382 | 0.062382 | 0.0 | 0.28 Other | | 0.005202 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134738 ave 134738 max 134738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134738 Ave neighs/atom = 67.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196506886956, Press = -2.40295265057494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13444.86 -13444.86 -13531.954 -13531.954 337.06151 337.06151 31332.505 31332.505 191.86329 191.86329 45000 -13449.038 -13449.038 -13533.516 -13533.516 326.94 326.94 31307.443 31307.443 1982.3592 1982.3592 Loop time of 21.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.111 hours/ns, 45.458 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 | 21.915 | 21.915 | 21.915 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 0.07 Output | 2.9335e-05 | 2.9335e-05 | 2.9335e-05 | 0.0 | 0.00 Modify | 0.062345 | 0.062345 | 0.062345 | 0.0 | 0.28 Other | | 0.005211 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134780 ave 134780 max 134780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134780 Ave neighs/atom = 67.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171789437624, Press = -1.78605770184314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13449.038 -13449.038 -13533.516 -13533.516 326.94 326.94 31307.443 31307.443 1982.3592 1982.3592 46000 -13443.947 -13443.947 -13531.075 -13531.075 337.19656 337.19656 31333.42 31333.42 288.91024 288.91024 Loop time of 22.0017 on 1 procs for 1000 steps with 2000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.451 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.919 | 21.919 | 21.919 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 0.07 Output | 4.0025e-05 | 4.0025e-05 | 4.0025e-05 | 0.0 | 0.00 Modify | 0.06229 | 0.06229 | 0.06229 | 0.0 | 0.28 Other | | 0.005199 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135070 ave 135070 max 135070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135070 Ave neighs/atom = 67.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100588852815, Press = -0.680651308003281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13443.947 -13443.947 -13531.075 -13531.075 337.19656 337.19656 31333.42 31333.42 288.91024 288.91024 47000 -13446.453 -13446.453 -13532.067 -13532.067 331.33603 331.33603 31371.198 31371.198 -3130.0282 -3130.0282 Loop time of 21.9451 on 1 procs for 1000 steps with 2000 atoms Performance: 3.937 ns/day, 6.096 hours/ns, 45.568 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.862 | 21.862 | 21.862 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015478 | 0.015478 | 0.015478 | 0.0 | 0.07 Output | 2.9646e-05 | 2.9646e-05 | 2.9646e-05 | 0.0 | 0.00 Modify | 0.06238 | 0.06238 | 0.06238 | 0.0 | 0.28 Other | | 0.005206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134868 ave 134868 max 134868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134868 Ave neighs/atom = 67.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080309537755, Press = -1.14176147526511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13446.453 -13446.453 -13532.067 -13532.067 331.33603 331.33603 31371.198 31371.198 -3130.0282 -3130.0282 48000 -13443.92 -13443.92 -13530.401 -13530.401 334.69297 334.69297 31360.776 31360.776 -1855.9073 -1855.9073 Loop time of 21.9038 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.654 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.821 | 21.821 | 21.821 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 0.07 Output | 3.756e-05 | 3.756e-05 | 3.756e-05 | 0.0 | 0.00 Modify | 0.062114 | 0.062114 | 0.062114 | 0.0 | 0.28 Other | | 0.005179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134624 ave 134624 max 134624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134624 Ave neighs/atom = 67.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045333893287, Press = -2.63654800640723 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13443.92 -13443.92 -13530.401 -13530.401 334.69297 334.69297 31360.776 31360.776 -1855.9073 -1855.9073 49000 -13452.521 -13452.521 -13534.464 -13534.464 317.12831 317.12831 31318.168 31318.168 794.9191 794.9191 Loop time of 22.1011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.909 ns/day, 6.139 hours/ns, 45.247 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 | 22.018 | 22.018 | 22.018 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015448 | 0.015448 | 0.015448 | 0.0 | 0.07 Output | 2.9495e-05 | 2.9495e-05 | 2.9495e-05 | 0.0 | 0.00 Modify | 0.062655 | 0.062655 | 0.062655 | 0.0 | 0.28 Other | | 0.005222 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134644 ave 134644 max 134644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134644 Ave neighs/atom = 67.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995560521837, Press = -2.25414895903079 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13452.521 -13452.521 -13534.464 -13534.464 317.12831 317.12831 31318.168 31318.168 794.9191 794.9191 50000 -13444.768 -13444.768 -13532.301 -13532.301 338.7599 338.7599 31327.368 31327.368 665.51186 665.51186 Loop time of 22.1611 on 1 procs for 1000 steps with 2000 atoms Performance: 3.899 ns/day, 6.156 hours/ns, 45.124 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 | 22.078 | 22.078 | 22.078 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015387 | 0.015387 | 0.015387 | 0.0 | 0.07 Output | 3.0367e-05 | 3.0367e-05 | 3.0367e-05 | 0.0 | 0.00 Modify | 0.06275 | 0.06275 | 0.06275 | 0.0 | 0.28 Other | | 0.005245 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 67.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948306272295, Press = -1.59931797947562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13444.768 -13444.768 -13532.301 -13532.301 338.7599 338.7599 31327.368 31327.368 665.51186 665.51186 51000 -13447.735 -13447.735 -13534.171 -13534.171 334.51482 334.51482 31329.177 31329.177 182.70047 182.70047 Loop time of 22.096 on 1 procs for 1000 steps with 2000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.257 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 | 22.013 | 22.013 | 22.013 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015464 | 0.015464 | 0.015464 | 0.0 | 0.07 Output | 3.9223e-05 | 3.9223e-05 | 3.9223e-05 | 0.0 | 0.00 Modify | 0.062503 | 0.062503 | 0.062503 | 0.0 | 0.28 Other | | 0.005225 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134894 Ave neighs/atom = 67.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904328951162, Press = -1.25245430741354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13447.735 -13447.735 -13534.171 -13534.171 334.51482 334.51482 31329.177 31329.177 182.70047 182.70047 52000 -13442.621 -13442.621 -13527.548 -13527.548 328.67276 328.67276 31353.873 31353.873 -989.53464 -989.53464 Loop time of 21.887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.080 hours/ns, 45.689 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 | 21.804 | 21.804 | 21.804 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015268 | 0.015268 | 0.015268 | 0.0 | 0.07 Output | 2.9114e-05 | 2.9114e-05 | 2.9114e-05 | 0.0 | 0.00 Modify | 0.062276 | 0.062276 | 0.062276 | 0.0 | 0.28 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134686 ave 134686 max 134686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134686 Ave neighs/atom = 67.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912254303092, Press = -1.44796556948525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13442.621 -13442.621 -13527.548 -13527.548 328.67276 328.67276 31353.873 31353.873 -989.53464 -989.53464 53000 -13446.362 -13446.362 -13529.138 -13529.138 320.35181 320.35181 31360.001 31360.001 -1814.5439 -1814.5439 Loop time of 21.7387 on 1 procs for 1000 steps with 2000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 46.001 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 | 21.656 | 21.656 | 21.656 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 0.07 Output | 3.0116e-05 | 3.0116e-05 | 3.0116e-05 | 0.0 | 0.00 Modify | 0.061937 | 0.061937 | 0.061937 | 0.0 | 0.28 Other | | 0.005179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 67.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95766698308, Press = -2.71069864682535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13446.362 -13446.362 -13529.138 -13529.138 320.35181 320.35181 31360.001 31360.001 -1814.5439 -1814.5439 54000 -13443.403 -13443.403 -13532.542 -13532.542 344.97647 344.97647 31315.747 31315.747 1490.171 1490.171 Loop time of 21.7747 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.925 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 | 21.692 | 21.692 | 21.692 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 0.07 Output | 3.8693e-05 | 3.8693e-05 | 3.8693e-05 | 0.0 | 0.00 Modify | 0.061928 | 0.061928 | 0.061928 | 0.0 | 0.28 Other | | 0.005189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134730 ave 134730 max 134730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134730 Ave neighs/atom = 67.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0289123746, Press = -3.08770593224324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13443.403 -13443.403 -13532.542 -13532.542 344.97647 344.97647 31315.747 31315.747 1490.171 1490.171 55000 -13442.88 -13442.88 -13531.541 -13531.541 343.12734 343.12734 31300.933 31300.933 2790.489 2790.489 Loop time of 21.8184 on 1 procs for 1000 steps with 2000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.833 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.736 | 21.736 | 21.736 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 0.07 Output | 3.0337e-05 | 3.0337e-05 | 3.0337e-05 | 0.0 | 0.00 Modify | 0.061716 | 0.061716 | 0.061716 | 0.0 | 0.28 Other | | 0.005167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135108 ave 135108 max 135108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135108 Ave neighs/atom = 67.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029652331874, Press = -1.44373953359076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13442.88 -13442.88 -13531.541 -13531.541 343.12734 343.12734 31300.933 31300.933 2790.489 2790.489 56000 -13447.469 -13447.469 -13535.153 -13535.153 339.34659 339.34659 31328.862 31328.862 1.4156699 1.4156699 Loop time of 21.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.781 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 | 21.761 | 21.761 | 21.761 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015297 | 0.015297 | 0.015297 | 0.0 | 0.07 Output | 3.3233e-05 | 3.3233e-05 | 3.3233e-05 | 0.0 | 0.00 Modify | 0.061869 | 0.061869 | 0.061869 | 0.0 | 0.28 Other | | 0.005156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135376 ave 135376 max 135376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135376 Ave neighs/atom = 67.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.01585349071, Press = -0.913590597017537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13447.469 -13447.469 -13535.153 -13535.153 339.34659 339.34659 31328.862 31328.862 1.4156699 1.4156699 57000 -13444.316 -13444.316 -13531.505 -13531.505 337.43102 337.43102 31350.579 31350.579 -1179.3363 -1179.3363 Loop time of 21.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.953 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 | 21.679 | 21.679 | 21.679 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 0.07 Output | 4.0596e-05 | 4.0596e-05 | 4.0596e-05 | 0.0 | 0.00 Modify | 0.061893 | 0.061893 | 0.061893 | 0.0 | 0.28 Other | | 0.005172 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134710 ave 134710 max 134710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134710 Ave neighs/atom = 67.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978172496847, Press = -1.45242688713365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13444.316 -13444.316 -13531.505 -13531.505 337.43102 337.43102 31350.579 31350.579 -1179.3363 -1179.3363 58000 -13446.241 -13446.241 -13531.963 -13531.963 331.75265 331.75265 31333.597 31333.597 -201.79518 -201.79518 Loop time of 21.753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.971 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 | 21.671 | 21.671 | 21.671 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 0.07 Output | 3.0537e-05 | 3.0537e-05 | 3.0537e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.28 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134582 ave 134582 max 134582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134582 Ave neighs/atom = 67.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971840535498, Press = -1.92553563525219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13446.241 -13446.241 -13531.963 -13531.963 331.75265 331.75265 31333.597 31333.597 -201.79518 -201.79518 59000 -13445.037 -13445.037 -13531.714 -13531.714 335.44589 335.44589 31328.891 31328.891 518.41116 518.41116 Loop time of 21.7386 on 1 procs for 1000 steps with 2000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.001 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 | 21.657 | 21.657 | 21.657 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 0.07 Output | 3.4305e-05 | 3.4305e-05 | 3.4305e-05 | 0.0 | 0.00 Modify | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.28 Other | | 0.00516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134796 ave 134796 max 134796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134796 Ave neighs/atom = 67.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035867140444, Press = -1.75016755130676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13445.037 -13445.037 -13531.714 -13531.714 335.44589 335.44589 31328.891 31328.891 518.41116 518.41116 60000 -13443.21 -13443.21 -13533.153 -13533.153 348.09001 348.09001 31333.89 31333.89 141.10685 141.10685 Loop time of 21.7704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.934 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 | 21.688 | 21.688 | 21.688 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 0.07 Output | 2.9916e-05 | 2.9916e-05 | 2.9916e-05 | 0.0 | 0.00 Modify | 0.061831 | 0.061831 | 0.061831 | 0.0 | 0.28 Other | | 0.005168 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134810 ave 134810 max 134810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134810 Ave neighs/atom = 67.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045758886539, Press = -1.5332110933744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13443.21 -13443.21 -13533.153 -13533.153 348.09001 348.09001 31333.89 31333.89 141.10685 141.10685 61000 -13444.733 -13444.733 -13531.601 -13531.601 336.18799 336.18799 31330.287 31330.287 533.31973 533.31973 Loop time of 21.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.883 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 | 21.712 | 21.712 | 21.712 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015259 | 0.015259 | 0.015259 | 0.0 | 0.07 Output | 2.8934e-05 | 2.8934e-05 | 2.8934e-05 | 0.0 | 0.00 Modify | 0.061781 | 0.061781 | 0.061781 | 0.0 | 0.28 Other | | 0.005166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134652 ave 134652 max 134652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134652 Ave neighs/atom = 67.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110429783573, Press = -1.31658361092446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13444.733 -13444.733 -13531.601 -13531.601 336.18799 336.18799 31330.287 31330.287 533.31973 533.31973 62000 -13445.791 -13445.791 -13531.188 -13531.188 330.49791 330.49791 31353.122 31353.122 -1573.1476 -1573.1476 Loop time of 21.7527 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.971 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 | 21.67 | 21.67 | 21.67 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 0.07 Output | 3.8232e-05 | 3.8232e-05 | 3.8232e-05 | 0.0 | 0.00 Modify | 0.062232 | 0.062232 | 0.062232 | 0.0 | 0.29 Other | | 0.005181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134872 ave 134872 max 134872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134872 Ave neighs/atom = 67.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13739882092, Press = -1.19275049979117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13445.791 -13445.791 -13531.188 -13531.188 330.49791 330.49791 31353.122 31353.122 -1573.1476 -1573.1476 63000 -13448.584 -13448.584 -13533.43 -13533.43 328.36161 328.36161 31363.767 31363.767 -2743.0681 -2743.0681 Loop time of 21.7588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.959 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 | 21.677 | 21.677 | 21.677 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 0.07 Output | 3.1589e-05 | 3.1589e-05 | 3.1589e-05 | 0.0 | 0.00 Modify | 0.061816 | 0.061816 | 0.061816 | 0.0 | 0.28 Other | | 0.005163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134588 ave 134588 max 134588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134588 Ave neighs/atom = 67.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171410018039, Press = -2.02824460762125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13448.584 -13448.584 -13533.43 -13533.43 328.36161 328.36161 31363.767 31363.767 -2743.0681 -2743.0681 64000 -13446.296 -13446.296 -13531.08 -13531.08 328.12164 328.12164 31330.344 31330.344 461.22341 461.22341 Loop time of 21.7313 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.017 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 | 21.649 | 21.649 | 21.649 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015207 | 0.015207 | 0.015207 | 0.0 | 0.07 Output | 2.9486e-05 | 2.9486e-05 | 2.9486e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.28 Other | | 0.005143 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134416 ave 134416 max 134416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134416 Ave neighs/atom = 67.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156494124848, Press = -2.59835992753761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13446.296 -13446.296 -13531.08 -13531.08 328.12164 328.12164 31330.344 31330.344 461.22341 461.22341 65000 -13450.638 -13450.638 -13534.418 -13534.418 324.23729 324.23729 31290.406 31290.406 3348.3992 3348.3992 Loop time of 21.8344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.799 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 | 21.752 | 21.752 | 21.752 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 0.07 Output | 4.0186e-05 | 4.0186e-05 | 4.0186e-05 | 0.0 | 0.00 Modify | 0.061796 | 0.061796 | 0.061796 | 0.0 | 0.28 Other | | 0.005183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135042 ave 135042 max 135042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135042 Ave neighs/atom = 67.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.15532036195, Press = -1.55565051158385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13450.638 -13450.638 -13534.418 -13534.418 324.23729 324.23729 31290.406 31290.406 3348.3992 3348.3992 66000 -13444.524 -13444.524 -13529.7 -13529.7 329.63929 329.63929 31328.716 31328.716 781.34428 781.34428 Loop time of 21.8111 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.848 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 | 21.729 | 21.729 | 21.729 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 0.07 Output | 3.0146e-05 | 3.0146e-05 | 3.0146e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.28 Other | | 0.005148 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135136 ave 135136 max 135136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135136 Ave neighs/atom = 67.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108965811266, Press = -0.92094844328684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13444.524 -13444.524 -13529.7 -13529.7 329.63929 329.63929 31328.716 31328.716 781.34428 781.34428 67000 -13449.893 -13449.893 -13534.081 -13534.081 325.81308 325.81308 31339.235 31339.235 -712.0203 -712.0203 Loop time of 21.8782 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.708 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.796 | 21.796 | 21.796 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015197 | 0.015197 | 0.015197 | 0.0 | 0.07 Output | 2.9937e-05 | 2.9937e-05 | 2.9937e-05 | 0.0 | 0.00 Modify | 0.06183 | 0.06183 | 0.06183 | 0.0 | 0.28 Other | | 0.005154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135250 ave 135250 max 135250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135250 Ave neighs/atom = 67.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073515280588, Press = -1.23670589067409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13449.893 -13449.893 -13534.081 -13534.081 325.81308 325.81308 31339.235 31339.235 -712.0203 -712.0203 68000 -13446.425 -13446.425 -13532.485 -13532.485 333.05837 333.05837 31346.497 31346.497 -879.50735 -879.50735 Loop time of 21.7978 on 1 procs for 1000 steps with 2000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 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 | 21.716 | 21.716 | 21.716 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 0.07 Output | 3.9244e-05 | 3.9244e-05 | 3.9244e-05 | 0.0 | 0.00 Modify | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.28 Other | | 0.005171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134590 ave 134590 max 134590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134590 Ave neighs/atom = 67.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077029087318, Press = -1.52265532795806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13446.425 -13446.425 -13532.485 -13532.485 333.05837 333.05837 31346.497 31346.497 -879.50735 -879.50735 69000 -13446.861 -13446.861 -13533.237 -13533.237 334.28315 334.28315 31333.866 31333.866 -78.939647 -78.939647 Loop time of 21.788 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.897 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 | 21.706 | 21.706 | 21.706 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 0.07 Output | 3.0327e-05 | 3.0327e-05 | 3.0327e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 0.0 | 0.28 Other | | 0.005156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134546 ave 134546 max 134546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134546 Ave neighs/atom = 67.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088203219079, Press = -1.84302271560126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13446.861 -13446.861 -13533.237 -13533.237 334.28315 334.28315 31333.866 31333.866 -78.939647 -78.939647 70000 -13443.913 -13443.913 -13532.781 -13532.781 343.92797 343.92797 31303.444 31303.444 2442.7301 2442.7301 Loop time of 21.7727 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.929 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 | 21.69 | 21.69 | 21.69 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 0.07 Output | 3.4625e-05 | 3.4625e-05 | 3.4625e-05 | 0.0 | 0.00 Modify | 0.061912 | 0.061912 | 0.061912 | 0.0 | 0.28 Other | | 0.005164 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134566 ave 134566 max 134566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134566 Ave neighs/atom = 67.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129821304764, Press = -1.27419972498508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13443.913 -13443.913 -13532.781 -13532.781 343.92797 343.92797 31303.444 31303.444 2442.7301 2442.7301 71000 -13447.634 -13447.634 -13531.548 -13531.548 324.75804 324.75804 31318.976 31318.976 1095.4325 1095.4325 Loop time of 21.8455 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.776 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 | 21.763 | 21.763 | 21.763 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 0.07 Output | 2.9746e-05 | 2.9746e-05 | 2.9746e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.28 Other | | 0.005169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135114 ave 135114 max 135114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135114 Ave neighs/atom = 67.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165981695436, Press = -0.486154391989141 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13447.634 -13447.634 -13531.548 -13531.548 324.75804 324.75804 31318.976 31318.976 1095.4325 1095.4325 72000 -13439.767 -13439.767 -13529.467 -13529.467 347.15075 347.15075 31370.575 31370.575 -2463.4784 -2463.4784 Loop time of 21.8532 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.760 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.771 | 21.771 | 21.771 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 0.07 Output | 2.9095e-05 | 2.9095e-05 | 2.9095e-05 | 0.0 | 0.00 Modify | 0.061933 | 0.061933 | 0.061933 | 0.0 | 0.28 Other | | 0.005171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135018 ave 135018 max 135018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135018 Ave neighs/atom = 67.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.19208275623, Press = -0.860294428164476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13439.767 -13439.767 -13529.467 -13529.467 347.15075 347.15075 31370.575 31370.575 -2463.4784 -2463.4784 73000 -13446.768 -13446.768 -13532.526 -13532.526 331.89054 331.89054 31360.038 31360.038 -2018.6269 -2018.6269 Loop time of 21.7255 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.029 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 | 21.643 | 21.643 | 21.643 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 0.07 Output | 3.8121e-05 | 3.8121e-05 | 3.8121e-05 | 0.0 | 0.00 Modify | 0.061951 | 0.061951 | 0.061951 | 0.0 | 0.29 Other | | 0.005182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134470 ave 134470 max 134470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134470 Ave neighs/atom = 67.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215892960182, Press = -1.70526530722492 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13446.768 -13446.768 -13532.526 -13532.526 331.89054 331.89054 31360.038 31360.038 -2018.6269 -2018.6269 74000 -13449.958 -13449.958 -13533.296 -13533.296 322.52416 322.52416 31327.63 31327.63 211.49852 211.49852 Loop time of 21.7564 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.043 hours/ns, 45.964 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 | 21.674 | 21.674 | 21.674 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 0.07 Output | 3.0327e-05 | 3.0327e-05 | 3.0327e-05 | 0.0 | 0.00 Modify | 0.0618 | 0.0618 | 0.0618 | 0.0 | 0.28 Other | | 0.005169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134530 ave 134530 max 134530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134530 Ave neighs/atom = 67.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205934319605, Press = -1.71058916142852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13449.958 -13449.958 -13533.296 -13533.296 322.52416 322.52416 31327.63 31327.63 211.49852 211.49852 75000 -13444.676 -13444.676 -13532.997 -13532.997 341.8121 341.8121 31331.037 31331.037 20.21521 20.21521 Loop time of 21.7609 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.954 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 | 21.679 | 21.679 | 21.679 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 0.07 Output | 2.9104e-05 | 2.9104e-05 | 2.9104e-05 | 0.0 | 0.00 Modify | 0.061698 | 0.061698 | 0.061698 | 0.0 | 0.28 Other | | 0.005165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 67.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171336670988, Press = -1.46597760629043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13444.676 -13444.676 -13532.997 -13532.997 341.8121 341.8121 31331.037 31331.037 20.21521 20.21521 76000 -13449.161 -13449.161 -13533.917 -13533.917 328.01353 328.01353 31328.536 31328.536 -130.75705 -130.75705 Loop time of 21.798 on 1 procs for 1000 steps with 2000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 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 | 21.716 | 21.716 | 21.716 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 0.07 Output | 3.9133e-05 | 3.9133e-05 | 3.9133e-05 | 0.0 | 0.00 Modify | 0.061732 | 0.061732 | 0.061732 | 0.0 | 0.28 Other | | 0.005186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134722 ave 134722 max 134722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134722 Ave neighs/atom = 67.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.132019126892, Press = -1.20853251976855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13449.161 -13449.161 -13533.917 -13533.917 328.01353 328.01353 31328.536 31328.536 -130.75705 -130.75705 77000 -13447.771 -13447.771 -13532.264 -13532.264 326.99401 326.99401 31346.185 31346.185 -1068.8551 -1068.8551 Loop time of 21.7332 on 1 procs for 1000 steps with 2000 atoms Performance: 3.975 ns/day, 6.037 hours/ns, 46.013 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 | 21.651 | 21.651 | 21.651 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 0.07 Output | 3.0217e-05 | 3.0217e-05 | 3.0217e-05 | 0.0 | 0.00 Modify | 0.061831 | 0.061831 | 0.061831 | 0.0 | 0.28 Other | | 0.005183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134830 ave 134830 max 134830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134830 Ave neighs/atom = 67.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126967267793, Press = -1.28665260674432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13447.771 -13447.771 -13532.264 -13532.264 326.99401 326.99401 31346.185 31346.185 -1068.8551 -1068.8551 78000 -13443.379 -13443.379 -13530.054 -13530.054 335.44268 335.44268 31361.153 31361.153 -1964.6819 -1964.6819 Loop time of 21.7667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 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 | 21.685 | 21.685 | 21.685 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015187 | 0.015187 | 0.015187 | 0.0 | 0.07 Output | 2.9726e-05 | 2.9726e-05 | 2.9726e-05 | 0.0 | 0.00 Modify | 0.061768 | 0.061768 | 0.061768 | 0.0 | 0.28 Other | | 0.005156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134734 ave 134734 max 134734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134734 Ave neighs/atom = 67.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148057223055, Press = -1.9188410640344 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13443.379 -13443.379 -13530.054 -13530.054 335.44268 335.44268 31361.153 31361.153 -1964.6819 -1964.6819 79000 -13445.132 -13445.132 -13531.754 -13531.754 335.23612 335.23612 31323.685 31323.685 817.61378 817.61378 Loop time of 21.8505 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.765 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.768 | 21.768 | 21.768 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01518 | 0.01518 | 0.01518 | 0.0 | 0.07 Output | 3.9544e-05 | 3.9544e-05 | 3.9544e-05 | 0.0 | 0.00 Modify | 0.061849 | 0.061849 | 0.061849 | 0.0 | 0.28 Other | | 0.005169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134870 ave 134870 max 134870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134870 Ave neighs/atom = 67.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169292499067, Press = -2.06323561726012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13445.132 -13445.132 -13531.754 -13531.754 335.23612 335.23612 31323.685 31323.685 817.61378 817.61378 80000 -13447.229 -13447.229 -13532.725 -13532.725 330.88151 330.88151 31294.091 31294.091 3367.2892 3367.2892 Loop time of 21.7887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.706 | 21.706 | 21.706 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 0.07 Output | 2.9716e-05 | 2.9716e-05 | 2.9716e-05 | 0.0 | 0.00 Modify | 0.061761 | 0.061761 | 0.061761 | 0.0 | 0.28 Other | | 0.005162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135108 ave 135108 max 135108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135108 Ave neighs/atom = 67.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208331493367, Press = -1.04568831882655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13447.229 -13447.229 -13532.725 -13532.725 330.88151 330.88151 31294.091 31294.091 3367.2892 3367.2892 81000 -13444.724 -13444.724 -13533.128 -13533.128 342.1329 342.1329 31334.661 31334.661 -121.02589 -121.02589 Loop time of 21.798 on 1 procs for 1000 steps with 2000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.716 | 21.716 | 21.716 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 0.07 Output | 3.4785e-05 | 3.4785e-05 | 3.4785e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.28 Other | | 0.005179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135292 ave 135292 max 135292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135292 Ave neighs/atom = 67.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207647800864, Press = -0.406764643354206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13444.724 -13444.724 -13533.128 -13533.128 342.1329 342.1329 31334.661 31334.661 -121.02589 -121.02589 82000 -13445.165 -13445.165 -13532.756 -13532.756 338.98341 338.98341 31359.357 31359.357 -2298.692 -2298.692 Loop time of 21.7447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.973 ns/day, 6.040 hours/ns, 45.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.663 | 21.663 | 21.663 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 0.07 Output | 2.9726e-05 | 2.9726e-05 | 2.9726e-05 | 0.0 | 0.00 Modify | 0.061723 | 0.061723 | 0.061723 | 0.0 | 0.28 Other | | 0.005158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134942 ave 134942 max 134942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134942 Ave neighs/atom = 67.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169676301138, Press = -1.11990032012512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13445.165 -13445.165 -13532.756 -13532.756 338.98341 338.98341 31359.357 31359.357 -2298.692 -2298.692 83000 -13445.831 -13445.831 -13531.78 -13531.78 332.63214 332.63214 31346.638 31346.638 -1017.8857 -1017.8857 Loop time of 21.702 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.62 | 21.62 | 21.62 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 0.07 Output | 2.9115e-05 | 2.9115e-05 | 2.9115e-05 | 0.0 | 0.00 Modify | 0.061829 | 0.061829 | 0.061829 | 0.0 | 0.28 Other | | 0.005166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134520 ave 134520 max 134520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134520 Ave neighs/atom = 67.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14696687664, Press = -1.46190814103537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13445.831 -13445.831 -13531.78 -13531.78 332.63214 332.63214 31346.638 31346.638 -1017.8857 -1017.8857 84000 -13443.493 -13443.493 -13531.968 -13531.968 342.40721 342.40721 31331.174 31331.174 392.09099 392.09099 Loop time of 21.7659 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.046 hours/ns, 45.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.683 | 21.683 | 21.683 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 0.07 Output | 3.8753e-05 | 3.8753e-05 | 3.8753e-05 | 0.0 | 0.00 Modify | 0.061891 | 0.061891 | 0.061891 | 0.0 | 0.28 Other | | 0.005181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 67.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141410376769, Press = -1.45986840931585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13443.493 -13443.493 -13531.968 -13531.968 342.40721 342.40721 31331.174 31331.174 392.09099 392.09099 85000 -13450.037 -13450.037 -13533.068 -13533.068 321.33932 321.33932 31304.109 31304.109 2352.4687 2352.4687 Loop time of 21.8233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.741 | 21.741 | 21.741 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 0.07 Output | 3.0428e-05 | 3.0428e-05 | 3.0428e-05 | 0.0 | 0.00 Modify | 0.061767 | 0.061767 | 0.061767 | 0.0 | 0.28 Other | | 0.005165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134880 ave 134880 max 134880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134880 Ave neighs/atom = 67.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117700237308, Press = -0.893667530570444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13450.037 -13450.037 -13533.068 -13533.068 321.33932 321.33932 31304.109 31304.109 2352.4687 2352.4687 86000 -13444.816 -13444.816 -13533.766 -13533.766 344.24667 344.24667 31339.673 31339.673 -636.27958 -636.27958 Loop time of 21.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.847 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.729 | 21.729 | 21.729 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 0.07 Output | 2.8784e-05 | 2.8784e-05 | 2.8784e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.28 Other | | 0.00516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135140 ave 135140 max 135140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135140 Ave neighs/atom = 67.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.101188237839, Press = -0.227185494806374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13444.816 -13444.816 -13533.766 -13533.766 344.24667 344.24667 31339.673 31339.673 -636.27958 -636.27958 87000 -13446.92 -13446.92 -13530.035 -13530.035 321.66404 321.66404 31372.802 31372.802 -2982.696 -2982.696 Loop time of 21.778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.049 hours/ns, 45.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.696 | 21.696 | 21.696 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 0.07 Output | 3.9314e-05 | 3.9314e-05 | 3.9314e-05 | 0.0 | 0.00 Modify | 0.061836 | 0.061836 | 0.061836 | 0.0 | 0.28 Other | | 0.005162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134706 ave 134706 max 134706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134706 Ave neighs/atom = 67.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.062267454628, Press = -0.993949688570929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13446.92 -13446.92 -13530.035 -13530.035 321.66404 321.66404 31372.802 31372.802 -2982.696 -2982.696 88000 -13446.746 -13446.746 -13531.671 -13531.671 328.66892 328.66892 31346.956 31346.956 -986.45694 -986.45694 Loop time of 21.767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015176 | 0.015176 | 0.015176 | 0.0 | 0.07 Output | 3.0367e-05 | 3.0367e-05 | 3.0367e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.28 Other | | 0.005182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134492 ave 134492 max 134492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134492 Ave neighs/atom = 67.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.048358107251, Press = -1.59307539349735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13446.746 -13446.746 -13531.671 -13531.671 328.66892 328.66892 31346.956 31346.956 -986.45694 -986.45694 89000 -13442.428 -13442.428 -13530.983 -13530.983 342.71871 342.71871 31325.503 31325.503 1162.2335 1162.2335 Loop time of 21.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.043 hours/ns, 45.968 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 | 21.672 | 21.672 | 21.672 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 0.07 Output | 2.9154e-05 | 2.9154e-05 | 2.9154e-05 | 0.0 | 0.00 Modify | 0.06194 | 0.06194 | 0.06194 | 0.0 | 0.28 Other | | 0.005172 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134640 ave 134640 max 134640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134640 Ave neighs/atom = 67.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035523155795, Press = -1.41616102155667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13442.428 -13442.428 -13530.983 -13530.983 342.71871 342.71871 31325.503 31325.503 1162.2335 1162.2335 90000 -13446.344 -13446.344 -13530.613 -13530.613 326.13006 326.13006 31323.872 31323.872 1022.3613 1022.3613 Loop time of 21.8018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.868 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015231 | 0.015231 | 0.015231 | 0.0 | 0.07 Output | 3.9073e-05 | 3.9073e-05 | 3.9073e-05 | 0.0 | 0.00 Modify | 0.061889 | 0.061889 | 0.061889 | 0.0 | 0.28 Other | | 0.005171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134870 ave 134870 max 134870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134870 Ave neighs/atom = 67.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.062071586956, Press = -0.919306992307798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13446.344 -13446.344 -13530.613 -13530.613 326.13006 326.13006 31323.872 31323.872 1022.3613 1022.3613 91000 -13442.313 -13442.313 -13530.068 -13530.068 339.62332 339.62332 31345.297 31345.297 -799.29606 -799.29606 Loop time of 21.8317 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.805 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.749 | 21.749 | 21.749 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 0.07 Output | 3.0226e-05 | 3.0226e-05 | 3.0226e-05 | 0.0 | 0.00 Modify | 0.061909 | 0.061909 | 0.061909 | 0.0 | 0.28 Other | | 0.005176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135020 ave 135020 max 135020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135020 Ave neighs/atom = 67.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073530890002, Press = -1.03053681396308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13442.313 -13442.313 -13530.068 -13530.068 339.62332 339.62332 31345.297 31345.297 -799.29606 -799.29606 92000 -13445.897 -13445.897 -13530.394 -13530.394 327.01463 327.01463 31344.457 31344.457 -802.50273 -802.50273 Loop time of 21.8299 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.748 | 21.748 | 21.748 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 0.07 Output | 2.9445e-05 | 2.9445e-05 | 2.9445e-05 | 0.0 | 0.00 Modify | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.28 Other | | 0.005157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 67.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077956037499, Press = -1.30665168777447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13445.897 -13445.897 -13530.394 -13530.394 327.01463 327.01463 31344.457 31344.457 -802.50273 -802.50273 93000 -13444.061 -13444.061 -13531.578 -13531.578 338.69841 338.69841 31336.16 31336.16 -131.70441 -131.70441 Loop time of 21.8419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015229 | 0.015229 | 0.015229 | 0.0 | 0.07 Output | 3.9023e-05 | 3.9023e-05 | 3.9023e-05 | 0.0 | 0.00 Modify | 0.061969 | 0.061969 | 0.061969 | 0.0 | 0.28 Other | | 0.005188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134936 ave 134936 max 134936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134936 Ave neighs/atom = 67.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064978208241, Press = -1.68467849172437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13444.061 -13444.061 -13531.578 -13531.578 338.69841 338.69841 31336.16 31336.16 -131.70441 -131.70441 94000 -13449.961 -13449.961 -13533.571 -13533.571 323.57996 323.57996 31288.826 31288.826 3526.7611 3526.7611 Loop time of 21.8182 on 1 procs for 1000 steps with 2000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.833 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.736 | 21.736 | 21.736 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015229 | 0.015229 | 0.015229 | 0.0 | 0.07 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.061884 | 0.061884 | 0.061884 | 0.0 | 0.28 Other | | 0.005155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134820 ave 134820 max 134820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134820 Ave neighs/atom = 67.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042296068747, Press = -1.33958481225204 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13449.961 -13449.961 -13533.571 -13533.571 323.57996 323.57996 31288.826 31288.826 3526.7611 3526.7611 95000 -13444.264 -13444.264 -13531.753 -13531.753 338.5908 338.5908 31306.143 31306.143 2379.4949 2379.4949 Loop time of 21.9687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.519 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.886 | 21.886 | 21.886 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 0.07 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.062094 | 0.062094 | 0.062094 | 0.0 | 0.28 Other | | 0.005173 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135176 ave 135176 max 135176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135176 Ave neighs/atom = 67.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027707848337, Press = -0.378158970512499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13444.264 -13444.264 -13531.753 -13531.753 338.5908 338.5908 31306.143 31306.143 2379.4949 2379.4949 96000 -13441.932 -13441.932 -13530.845 -13530.845 344.10247 344.10247 31356.628 31356.628 -1782.3828 -1782.3828 Loop time of 21.9362 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.587 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 0.07 Output | 3.1298e-05 | 3.1298e-05 | 3.1298e-05 | 0.0 | 0.00 Modify | 0.062071 | 0.062071 | 0.062071 | 0.0 | 0.28 Other | | 0.005178 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135228 ave 135228 max 135228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135228 Ave neighs/atom = 67.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025072977131, Press = -0.756626579099312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13441.932 -13441.932 -13530.845 -13530.845 344.10247 344.10247 31356.628 31356.628 -1782.3828 -1782.3828 97000 -13446.155 -13446.155 -13532.399 -13532.399 333.77153 333.77153 31348.844 31348.844 -1354.593 -1354.593 Loop time of 21.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.660 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.818 | 21.818 | 21.818 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 0.07 Output | 2.9144e-05 | 2.9144e-05 | 2.9144e-05 | 0.0 | 0.00 Modify | 0.062305 | 0.062305 | 0.062305 | 0.0 | 0.28 Other | | 0.005195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134662 ave 134662 max 134662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134662 Ave neighs/atom = 67.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.030483182162, Press = -1.18066143267315 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13446.155 -13446.155 -13532.399 -13532.399 333.77153 333.77153 31348.844 31348.844 -1354.593 -1354.593 98000 -13443.317 -13443.317 -13531.282 -13531.282 340.43316 340.43316 31342.645 31342.645 -613.45811 -613.45811 Loop time of 21.9052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.823 | 21.823 | 21.823 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 0.07 Output | 4.0045e-05 | 4.0045e-05 | 4.0045e-05 | 0.0 | 0.00 Modify | 0.062139 | 0.062139 | 0.062139 | 0.0 | 0.28 Other | | 0.005201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134846 ave 134846 max 134846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134846 Ave neighs/atom = 67.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025538269917, Press = -1.16982277029975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13443.317 -13443.317 -13531.282 -13531.282 340.43316 340.43316 31342.645 31342.645 -613.45811 -613.45811 99000 -13445.378 -13445.378 -13531.216 -13531.216 332.20164 332.20164 31334.172 31334.172 27.011738 27.011738 Loop time of 21.8305 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.807 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.748 | 21.748 | 21.748 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 0.07 Output | 3.0327e-05 | 3.0327e-05 | 3.0327e-05 | 0.0 | 0.00 Modify | 0.062118 | 0.062118 | 0.062118 | 0.0 | 0.28 Other | | 0.005185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134818 ave 134818 max 134818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134818 Ave neighs/atom = 67.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029130067084, Press = -1.08275039318494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13445.378 -13445.378 -13531.216 -13531.216 332.20164 332.20164 31334.172 31334.172 27.011738 27.011738 100000 -13447.115 -13447.115 -13531.784 -13531.784 327.68034 327.68034 31333.366 31333.366 -73.253766 -73.253766 Loop time of 21.8719 on 1 procs for 1000 steps with 2000 atoms Performance: 3.950 ns/day, 6.076 hours/ns, 45.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.789 | 21.789 | 21.789 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 0.07 Output | 2.9174e-05 | 2.9174e-05 | 2.9174e-05 | 0.0 | 0.00 Modify | 0.062269 | 0.062269 | 0.062269 | 0.0 | 0.28 Other | | 0.005196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 67.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.034286846047, Press = -1.06947522161515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13447.115 -13447.115 -13531.784 -13531.784 327.68034 327.68034 31333.366 31333.366 -73.253766 -73.253766 101000 -13444.102 -13444.102 -13531.144 -13531.144 336.85915 336.85915 31336.566 31336.566 -49.264874 -49.264874 Loop time of 21.9084 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.086 hours/ns, 45.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.826 | 21.826 | 21.826 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 0.07 Output | 4.0295e-05 | 4.0295e-05 | 4.0295e-05 | 0.0 | 0.00 Modify | 0.06232 | 0.06232 | 0.06232 | 0.0 | 0.28 Other | | 0.00521 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135042 ave 135042 max 135042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135042 Ave neighs/atom = 67.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027104317986, Press = -1.13464728315564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13444.102 -13444.102 -13531.144 -13531.144 336.85915 336.85915 31336.566 31336.566 -49.264874 -49.264874 102000 -13447.874 -13447.874 -13533.098 -13533.098 329.82761 329.82761 31332.002 31332.002 -269.07538 -269.07538 Loop time of 21.8844 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.802 | 21.802 | 21.802 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 0.07 Output | 3.5577e-05 | 3.5577e-05 | 3.5577e-05 | 0.0 | 0.00 Modify | 0.062252 | 0.062252 | 0.062252 | 0.0 | 0.28 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134856 ave 134856 max 134856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134856 Ave neighs/atom = 67.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00646537135, Press = -1.17567400503977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13447.874 -13447.874 -13533.098 -13533.098 329.82761 329.82761 31332.002 31332.002 -269.07538 -269.07538 103000 -13445.456 -13445.456 -13530.111 -13530.111 327.62183 327.62183 31337.476 31337.476 -137.83796 -137.83796 Loop time of 21.9307 on 1 procs for 1000 steps with 2000 atoms Performance: 3.940 ns/day, 6.092 hours/ns, 45.598 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 | 21.848 | 21.848 | 21.848 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 0.07 Output | 3.4715e-05 | 3.4715e-05 | 3.4715e-05 | 0.0 | 0.00 Modify | 0.06225 | 0.06225 | 0.06225 | 0.0 | 0.28 Other | | 0.005188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134984 ave 134984 max 134984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134984 Ave neighs/atom = 67.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003784519572, Press = -1.16267498511128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13445.456 -13445.456 -13530.111 -13530.111 327.62183 327.62183 31337.476 31337.476 -137.83796 -137.83796 104000 -13444.687 -13444.687 -13532.059 -13532.059 338.13726 338.13726 31341.582 31341.582 -738.42601 -738.42601 Loop time of 21.8816 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.799 | 21.799 | 21.799 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 0.07 Output | 2.9526e-05 | 2.9526e-05 | 2.9526e-05 | 0.0 | 0.00 Modify | 0.06217 | 0.06217 | 0.06217 | 0.0 | 0.28 Other | | 0.005189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135002 ave 135002 max 135002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135002 Ave neighs/atom = 67.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004895473129, Press = -1.2733084397123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13444.687 -13444.687 -13532.059 -13532.059 338.13726 338.13726 31341.582 31341.582 -738.42601 -738.42601 105000 -13444.907 -13444.907 -13530.234 -13530.234 330.22372 330.22372 31327.521 31327.521 592.26143 592.26143 Loop time of 21.8676 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.730 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 0.07 Output | 2.9696e-05 | 2.9696e-05 | 2.9696e-05 | 0.0 | 0.00 Modify | 0.062161 | 0.062161 | 0.062161 | 0.0 | 0.28 Other | | 0.005186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134768 ave 134768 max 134768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134768 Ave neighs/atom = 67.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991856945323, Press = -1.29245624661447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13444.907 -13444.907 -13530.234 -13530.234 330.22372 330.22372 31327.521 31327.521 592.26143 592.26143 106000 -13447.602 -13447.602 -13532.527 -13532.527 328.67163 328.67163 31313.172 31313.172 1581.3391 1581.3391 Loop time of 21.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.915 | 21.915 | 21.915 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 0.07 Output | 4.0856e-05 | 4.0856e-05 | 4.0856e-05 | 0.0 | 0.00 Modify | 0.062044 | 0.062044 | 0.062044 | 0.0 | 0.28 Other | | 0.005194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135110 ave 135110 max 135110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135110 Ave neighs/atom = 67.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002112672728, Press = -0.961341620290142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13447.602 -13447.602 -13532.527 -13532.527 328.67163 328.67163 31313.172 31313.172 1581.3391 1581.3391 107000 -13448.516 -13448.516 -13534.146 -13534.146 331.3942 331.3942 31332.88 31332.88 -267.85051 -267.85051 Loop time of 21.8398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.788 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.757 | 21.757 | 21.757 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 0.07 Output | 3.197e-05 | 3.197e-05 | 3.197e-05 | 0.0 | 0.00 Modify | 0.062232 | 0.062232 | 0.062232 | 0.0 | 0.28 Other | | 0.005186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135116 ave 135116 max 135116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135116 Ave neighs/atom = 67.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004057478977, Press = -0.622684903878504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13448.516 -13448.516 -13534.146 -13534.146 331.3942 331.3942 31332.88 31332.88 -267.85051 -267.85051 108000 -13445.885 -13445.885 -13530.266 -13530.266 326.56255 326.56255 31372.426 31372.426 -3304.1816 -3304.1816 Loop time of 21.9553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.873 | 21.873 | 21.873 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 0.07 Output | 3.0047e-05 | 3.0047e-05 | 3.0047e-05 | 0.0 | 0.00 Modify | 0.062197 | 0.062197 | 0.062197 | 0.0 | 0.28 Other | | 0.005195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134854 ave 134854 max 134854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134854 Ave neighs/atom = 67.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015232309962, Press = -0.985678051404045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13445.885 -13445.885 -13530.266 -13530.266 326.56255 326.56255 31372.426 31372.426 -3304.1816 -3304.1816 109000 -13446.717 -13446.717 -13531.94 -13531.94 329.82153 329.82153 31346.351 31346.351 -1276.7899 -1276.7899 Loop time of 21.8808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.702 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.798 | 21.798 | 21.798 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 0.07 Output | 4.0496e-05 | 4.0496e-05 | 4.0496e-05 | 0.0 | 0.00 Modify | 0.062338 | 0.062338 | 0.062338 | 0.0 | 0.28 Other | | 0.005213 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134618 ave 134618 max 134618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134618 Ave neighs/atom = 67.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035627444932, Press = -1.58234340571196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13446.717 -13446.717 -13531.94 -13531.94 329.82153 329.82153 31346.351 31346.351 -1276.7899 -1276.7899 110000 -13444.503 -13444.503 -13528.342 -13528.342 324.46564 324.46564 31321.787 31321.787 1409.2383 1409.2383 Loop time of 21.9242 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.841 | 21.841 | 21.841 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 0.07 Output | 2.9946e-05 | 2.9946e-05 | 2.9946e-05 | 0.0 | 0.00 Modify | 0.062327 | 0.062327 | 0.062327 | 0.0 | 0.28 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134826 ave 134826 max 134826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134826 Ave neighs/atom = 67.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063832850798, Press = -1.17635296910114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13444.503 -13444.503 -13528.342 -13528.342 324.46564 324.46564 31321.787 31321.787 1409.2383 1409.2383 111000 -13443.638 -13443.638 -13529.622 -13529.622 332.76709 332.76709 31330.582 31330.582 583.80397 583.80397 Loop time of 21.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.551 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015245 | 0.015245 | 0.015245 | 0.0 | 0.07 Output | 2.8433e-05 | 2.8433e-05 | 2.8433e-05 | 0.0 | 0.00 Modify | 0.062054 | 0.062054 | 0.062054 | 0.0 | 0.28 Other | | 0.005167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135146 ave 135146 max 135146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135146 Ave neighs/atom = 67.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063316549982, Press = -0.975317318240554 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13443.638 -13443.638 -13529.622 -13529.622 332.76709 332.76709 31330.582 31330.582 583.80397 583.80397 112000 -13448.174 -13448.174 -13531.398 -13531.398 322.0881 322.0881 31333.829 31333.829 -8.859123 -8.859123 Loop time of 21.889 on 1 procs for 1000 steps with 2000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.685 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.806 | 21.806 | 21.806 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 0.07 Output | 3.9865e-05 | 3.9865e-05 | 3.9865e-05 | 0.0 | 0.00 Modify | 0.062222 | 0.062222 | 0.062222 | 0.0 | 0.28 Other | | 0.005228 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135094 ave 135094 max 135094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135094 Ave neighs/atom = 67.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03821615216, Press = -0.966964871793548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13448.174 -13448.174 -13531.398 -13531.398 322.0881 322.0881 31333.829 31333.829 -8.859123 -8.859123 113000 -13445.021 -13445.021 -13530.826 -13530.826 332.07283 332.07283 31339.001 31339.001 -540.88484 -540.88484 Loop time of 21.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 3.966 ns/day, 6.052 hours/ns, 45.902 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.703 | 21.703 | 21.703 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 0.07 Output | 3.0818e-05 | 3.0818e-05 | 3.0818e-05 | 0.0 | 0.00 Modify | 0.062032 | 0.062032 | 0.062032 | 0.0 | 0.28 Other | | 0.00517 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134928 ave 134928 max 134928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134928 Ave neighs/atom = 67.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021310817921, Press = -1.02536312846494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13445.021 -13445.021 -13530.826 -13530.826 332.07283 332.07283 31339.001 31339.001 -540.88484 -540.88484 114000 -13443.366 -13443.366 -13529.415 -13529.415 333.0209 333.0209 31344.744 31344.744 -716.50734 -716.50734 Loop time of 21.8865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.080 hours/ns, 45.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.804 | 21.804 | 21.804 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 0.07 Output | 3.6959e-05 | 3.6959e-05 | 3.6959e-05 | 0.0 | 0.00 Modify | 0.062217 | 0.062217 | 0.062217 | 0.0 | 0.28 Other | | 0.005207 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135032 ave 135032 max 135032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135032 Ave neighs/atom = 67.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000593801422, Press = -1.2056697385456 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13443.366 -13443.366 -13529.415 -13529.415 333.0209 333.0209 31344.744 31344.744 -716.50734 -716.50734 115000 -13446.146 -13446.146 -13532.482 -13532.482 334.13131 334.13131 31328.936 31328.936 292.27768 292.27768 Loop time of 21.9897 on 1 procs for 1000 steps with 2000 atoms Performance: 3.929 ns/day, 6.108 hours/ns, 45.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.907 | 21.907 | 21.907 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 0.07 Output | 2.8604e-05 | 2.8604e-05 | 2.8604e-05 | 0.0 | 0.00 Modify | 0.062101 | 0.062101 | 0.062101 | 0.0 | 0.28 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135086 ave 135086 max 135086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135086 Ave neighs/atom = 67.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012110297429, Press = -1.3597435165879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13446.146 -13446.146 -13532.482 -13532.482 334.13131 334.13131 31328.936 31328.936 292.27768 292.27768 116000 -13442.672 -13442.672 -13532.004 -13532.004 345.72205 345.72205 31305.714 31305.714 2236.6936 2236.6936 Loop time of 21.8965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.669 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.814 | 21.814 | 21.814 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015282 | 0.015282 | 0.015282 | 0.0 | 0.07 Output | 2.9275e-05 | 2.9275e-05 | 2.9275e-05 | 0.0 | 0.00 Modify | 0.062122 | 0.062122 | 0.062122 | 0.0 | 0.28 Other | | 0.005189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134938 ave 134938 max 134938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134938 Ave neighs/atom = 67.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021877340717, Press = -1.1109086647009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13442.672 -13442.672 -13532.004 -13532.004 345.72205 345.72205 31305.714 31305.714 2236.6936 2236.6936 117000 -13443.464 -13443.464 -13529.695 -13529.695 333.72093 333.72093 31316.213 31316.213 1679.3535 1679.3535 Loop time of 21.8979 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.666 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 | 21.815 | 21.815 | 21.815 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 0.07 Output | 3.8863e-05 | 3.8863e-05 | 3.8863e-05 | 0.0 | 0.00 Modify | 0.062019 | 0.062019 | 0.062019 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135390 ave 135390 max 135390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135390 Ave neighs/atom = 67.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029668549425, Press = -0.491065138629823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13443.464 -13443.464 -13529.695 -13529.695 333.72093 333.72093 31316.213 31316.213 1679.3535 1679.3535 118000 -13447.474 -13447.474 -13531.796 -13531.796 326.33495 326.33495 31368.214 31368.214 -3106.8846 -3106.8846 Loop time of 22.0024 on 1 procs for 1000 steps with 2000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.919 | 21.919 | 21.919 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 0.07 Output | 3.0637e-05 | 3.0637e-05 | 3.0637e-05 | 0.0 | 0.00 Modify | 0.062371 | 0.062371 | 0.062371 | 0.0 | 0.28 Other | | 0.005205 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135334 ave 135334 max 135334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135334 Ave neighs/atom = 67.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043291787111, Press = -0.599791109119236 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13447.474 -13447.474 -13531.796 -13531.796 326.33495 326.33495 31368.214 31368.214 -3106.8846 -3106.8846 119000 -13442.003 -13442.003 -13527.799 -13527.799 332.03906 332.03906 31352.74 31352.74 -1101.6772 -1101.6772 Loop time of 21.8941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.812 | 21.812 | 21.812 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 0.07 Output | 2.8624e-05 | 2.8624e-05 | 2.8624e-05 | 0.0 | 0.00 Modify | 0.062068 | 0.062068 | 0.062068 | 0.0 | 0.28 Other | | 0.005173 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134598 ave 134598 max 134598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134598 Ave neighs/atom = 67.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.065736505134, Press = -1.14135089170452 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13442.003 -13442.003 -13527.799 -13527.799 332.03906 332.03906 31352.74 31352.74 -1101.6772 -1101.6772 120000 -13444.553 -13444.553 -13531.338 -13531.338 335.86798 335.86798 31336.734 31336.734 -259.05029 -259.05029 Loop time of 21.9125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015344 | 0.015344 | 0.015344 | 0.0 | 0.07 Output | 4.0365e-05 | 4.0365e-05 | 4.0365e-05 | 0.0 | 0.00 Modify | 0.062222 | 0.062222 | 0.062222 | 0.0 | 0.28 Other | | 0.005208 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134944 ave 134944 max 134944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134944 Ave neighs/atom = 67.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078292053625, Press = -1.1615259429756 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13444.553 -13444.553 -13531.338 -13531.338 335.86798 335.86798 31336.734 31336.734 -259.05029 -259.05029 121000 -13448.334 -13448.334 -13532.221 -13532.221 324.65191 324.65191 31318.188 31318.188 1219.0118 1219.0118 Loop time of 21.9073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.825 | 21.825 | 21.825 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 0.07 Output | 3.0647e-05 | 3.0647e-05 | 3.0647e-05 | 0.0 | 0.00 Modify | 0.062172 | 0.062172 | 0.062172 | 0.0 | 0.28 Other | | 0.005202 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135060 ave 135060 max 135060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135060 Ave neighs/atom = 67.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08012130055, Press = -0.965994208175188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13448.334 -13448.334 -13532.221 -13532.221 324.65191 324.65191 31318.188 31318.188 1219.0118 1219.0118 122000 -13446.865 -13446.865 -13530.791 -13530.791 324.79979 324.79979 31324.933 31324.933 883.07645 883.07645 Loop time of 21.9327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.092 hours/ns, 45.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.85 | 21.85 | 21.85 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01537 | 0.01537 | 0.01537 | 0.0 | 0.07 Output | 2.9856e-05 | 2.9856e-05 | 2.9856e-05 | 0.0 | 0.00 Modify | 0.062233 | 0.062233 | 0.062233 | 0.0 | 0.28 Other | | 0.005219 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135054 ave 135054 max 135054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135054 Ave neighs/atom = 67.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072513910531, Press = -0.615519380247104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13446.865 -13446.865 -13530.791 -13530.791 324.79979 324.79979 31324.933 31324.933 883.07645 883.07645 123000 -13443.177 -13443.177 -13530.848 -13530.848 339.29631 339.29631 31376.555 31376.555 -3299.2456 -3299.2456 Loop time of 21.9265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.844 | 21.844 | 21.844 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 0.07 Output | 4.7229e-05 | 4.7229e-05 | 4.7229e-05 | 0.0 | 0.00 Modify | 0.06209 | 0.06209 | 0.06209 | 0.0 | 0.28 Other | | 0.005189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135080 ave 135080 max 135080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135080 Ave neighs/atom = 67.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079062386228, Press = -0.734901378077244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13443.177 -13443.177 -13530.848 -13530.848 339.29631 339.29631 31376.555 31376.555 -3299.2456 -3299.2456 124000 -13447.395 -13447.395 -13531.818 -13531.818 326.72297 326.72297 31363.665 31363.665 -2506.3633 -2506.3633 Loop time of 21.7998 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.872 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.717 | 21.717 | 21.717 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 0.07 Output | 3.0487e-05 | 3.0487e-05 | 3.0487e-05 | 0.0 | 0.00 Modify | 0.062096 | 0.062096 | 0.062096 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134504 ave 134504 max 134504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134504 Ave neighs/atom = 67.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06675250865, Press = -1.32638851321998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13447.395 -13447.395 -13531.818 -13531.818 326.72297 326.72297 31363.665 31363.665 -2506.3633 -2506.3633 125000 -13444.942 -13444.942 -13530.395 -13530.395 330.71116 330.71116 31324.556 31324.556 1066.0254 1066.0254 Loop time of 21.9139 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.633 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015299 | 0.015299 | 0.015299 | 0.0 | 0.07 Output | 3.5857e-05 | 3.5857e-05 | 3.5857e-05 | 0.0 | 0.00 Modify | 0.062124 | 0.062124 | 0.062124 | 0.0 | 0.28 Other | | 0.00521 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134476 ave 134476 max 134476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134476 Ave neighs/atom = 67.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06922184053, Press = -1.33029457923546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13444.942 -13444.942 -13530.395 -13530.395 330.71116 330.71116 31324.556 31324.556 1066.0254 1066.0254 126000 -13444.337 -13444.337 -13531.996 -13531.996 339.2492 339.2492 31317.539 31317.539 1317.3197 1317.3197 Loop time of 21.9124 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 0.07 Output | 3.0087e-05 | 3.0087e-05 | 3.0087e-05 | 0.0 | 0.00 Modify | 0.062253 | 0.062253 | 0.062253 | 0.0 | 0.28 Other | | 0.005209 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134974 ave 134974 max 134974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134974 Ave neighs/atom = 67.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.068588405507, Press = -0.895533237884027 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13444.337 -13444.337 -13531.996 -13531.996 339.2492 339.2492 31317.539 31317.539 1317.3197 1317.3197 127000 -13445.576 -13445.576 -13531.506 -13531.506 332.55826 332.55826 31337.12 31337.12 -304.15281 -304.15281 Loop time of 21.906 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.650 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.823 | 21.823 | 21.823 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 0.07 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.062315 | 0.062315 | 0.062315 | 0.0 | 0.28 Other | | 0.005192 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135282 ave 135282 max 135282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135282 Ave neighs/atom = 67.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.094498262939, Press = -0.898454369222359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13445.576 -13445.576 -13531.506 -13531.506 332.55826 332.55826 31337.12 31337.12 -304.15281 -304.15281 128000 -13442.856 -13442.856 -13531.326 -13531.326 342.38779 342.38779 31346.074 31346.074 -818.18881 -818.18881 Loop time of 21.7818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.910 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.699 | 21.699 | 21.699 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 0.07 Output | 3.9454e-05 | 3.9454e-05 | 3.9454e-05 | 0.0 | 0.00 Modify | 0.062222 | 0.062222 | 0.062222 | 0.0 | 0.29 Other | | 0.005193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134816 ave 134816 max 134816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134816 Ave neighs/atom = 67.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.093763556322, Press = -1.056008183225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13442.856 -13442.856 -13531.326 -13531.326 342.38779 342.38779 31346.074 31346.074 -818.18881 -818.18881 129000 -13444.079 -13444.079 -13530.851 -13530.851 335.81707 335.81707 31343.702 31343.702 -696.66754 -696.66754 Loop time of 21.8305 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.807 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.748 | 21.748 | 21.748 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 0.07 Output | 3.8422e-05 | 3.8422e-05 | 3.8422e-05 | 0.0 | 0.00 Modify | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.28 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134772 ave 134772 max 134772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134772 Ave neighs/atom = 67.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.095797458812, Press = -1.1573977863698 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13444.079 -13444.079 -13530.851 -13530.851 335.81707 335.81707 31343.702 31343.702 -696.66754 -696.66754 130000 -13445.649 -13445.649 -13532.006 -13532.006 334.21128 334.21128 31304.432 31304.432 2208.1345 2208.1345 Loop time of 21.9501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.936 ns/day, 6.097 hours/ns, 45.558 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 | 21.868 | 21.868 | 21.868 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015211 | 0.015211 | 0.015211 | 0.0 | 0.07 Output | 2.2271e-05 | 2.2271e-05 | 2.2271e-05 | 0.0 | 0.00 Modify | 0.062032 | 0.062032 | 0.062032 | 0.0 | 0.28 Other | | 0.005169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134904 ave 134904 max 134904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134904 Ave neighs/atom = 67.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.124274164394, Press = -1.15657079621986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13445.649 -13445.649 -13532.006 -13532.006 334.21128 334.21128 31304.432 31304.432 2208.1345 2208.1345 131000 -13441.293 -13441.293 -13530.552 -13530.552 345.44017 345.44017 31307.95 31307.95 2533.0103 2533.0103 Loop time of 21.9538 on 1 procs for 1000 steps with 2000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.550 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 0.07 Output | 5.7518e-05 | 5.7518e-05 | 5.7518e-05 | 0.0 | 0.00 Modify | 0.062213 | 0.062213 | 0.062213 | 0.0 | 0.28 Other | | 0.005194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135478 ave 135478 max 135478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135478 Ave neighs/atom = 67.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136583743428, Press = -0.479341885409218 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13441.293 -13441.293 -13530.552 -13530.552 345.44017 345.44017 31307.95 31307.95 2533.0103 2533.0103 132000 -13444.45 -13444.45 -13530.263 -13530.263 332.10666 332.10666 31356.734 31356.734 -1705.4235 -1705.4235 Loop time of 22.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.925 | 21.925 | 21.925 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 0.07 Output | 2.3194e-05 | 2.3194e-05 | 2.3194e-05 | 0.0 | 0.00 Modify | 0.062128 | 0.062128 | 0.062128 | 0.0 | 0.28 Other | | 0.005173 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135206 ave 135206 max 135206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135206 Ave neighs/atom = 67.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13284963581, Press = -0.623657129638924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13444.45 -13444.45 -13530.263 -13530.263 332.10666 332.10666 31356.734 31356.734 -1705.4235 -1705.4235 133000 -13449.765 -13449.765 -13533.905 -13533.905 325.63196 325.63196 31357.04 31357.04 -2212.4916 -2212.4916 Loop time of 21.8296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.747 | 21.747 | 21.747 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 0.07 Output | 2.2552e-05 | 2.2552e-05 | 2.2552e-05 | 0.0 | 0.00 Modify | 0.062087 | 0.062087 | 0.062087 | 0.0 | 0.28 Other | | 0.005195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134714 ave 134714 max 134714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134714 Ave neighs/atom = 67.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117630219209, Press = -1.07671273336702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13449.765 -13449.765 -13533.905 -13533.905 325.63196 325.63196 31357.04 31357.04 -2212.4916 -2212.4916 134000 -13444.575 -13444.575 -13531.097 -13531.097 334.84825 334.84825 31341.092 31341.092 -449.67478 -449.67478 Loop time of 21.8554 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.773 | 21.773 | 21.773 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 0.07 Output | 3.0016e-05 | 3.0016e-05 | 3.0016e-05 | 0.0 | 0.00 Modify | 0.062069 | 0.062069 | 0.062069 | 0.0 | 0.28 Other | | 0.005185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134186 ave 134186 max 134186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134186 Ave neighs/atom = 67.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102856728317, Press = -1.19820974396025 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13444.575 -13444.575 -13531.097 -13531.097 334.84825 334.84825 31341.092 31341.092 -449.67478 -449.67478 135000 -13445.893 -13445.893 -13532.178 -13532.178 333.93436 333.93436 31325.724 31325.724 532.6622 532.6622 Loop time of 21.8395 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.789 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.757 | 21.757 | 21.757 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 0.07 Output | 2.2081e-05 | 2.2081e-05 | 2.2081e-05 | 0.0 | 0.00 Modify | 0.062174 | 0.062174 | 0.062174 | 0.0 | 0.28 Other | | 0.005195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 67.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085940342508, Press = -0.970968186366847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13445.893 -13445.893 -13532.178 -13532.178 333.93436 333.93436 31325.724 31325.724 532.6622 532.6622 136000 -13447.808 -13447.808 -13531.228 -13531.228 322.84355 322.84355 31329.252 31329.252 383.86906 383.86906 Loop time of 21.9364 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.586 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.854 | 21.854 | 21.854 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015294 | 0.015294 | 0.015294 | 0.0 | 0.07 Output | 2.9766e-05 | 2.9766e-05 | 2.9766e-05 | 0.0 | 0.00 Modify | 0.062115 | 0.062115 | 0.062115 | 0.0 | 0.28 Other | | 0.005204 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135054 ave 135054 max 135054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135054 Ave neighs/atom = 67.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.090177815764, Press = -0.929507230192137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13447.808 -13447.808 -13531.228 -13531.228 322.84355 322.84355 31329.252 31329.252 383.86906 383.86906 137000 -13444.957 -13444.957 -13529.894 -13529.894 328.71306 328.71306 31340.778 31340.778 -199.79713 -199.79713 Loop time of 21.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.104 hours/ns, 45.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.892 | 21.892 | 21.892 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 0.07 Output | 2.3544e-05 | 2.3544e-05 | 2.3544e-05 | 0.0 | 0.00 Modify | 0.062033 | 0.062033 | 0.062033 | 0.0 | 0.28 Other | | 0.005182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134962 Ave neighs/atom = 67.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083254102011, Press = -0.991946787975812 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13444.957 -13444.957 -13529.894 -13529.894 328.71306 328.71306 31340.778 31340.778 -199.79713 -199.79713 138000 -13448.559 -13448.559 -13531.212 -13531.212 319.87707 319.87707 31340.543 31340.543 -578.48983 -578.48983 Loop time of 21.8361 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.066 hours/ns, 45.796 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.754 | 21.754 | 21.754 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 0.07 Output | 2.2423e-05 | 2.2423e-05 | 2.2423e-05 | 0.0 | 0.00 Modify | 0.06201 | 0.06201 | 0.06201 | 0.0 | 0.28 Other | | 0.005172 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 67.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063296122066, Press = -1.06088250528142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13448.559 -13448.559 -13531.212 -13531.212 319.87707 319.87707 31340.543 31340.543 -578.48983 -578.48983 139000 -13443.72 -13443.72 -13530.748 -13530.748 336.80605 336.80605 31332.279 31332.279 267.65785 267.65785 Loop time of 21.9354 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 0.07 Output | 2.8503e-05 | 2.8503e-05 | 2.8503e-05 | 0.0 | 0.00 Modify | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.28 Other | | 0.005189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134822 ave 134822 max 134822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134822 Ave neighs/atom = 67.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050906029522, Press = -1.15732867591672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13443.72 -13443.72 -13530.748 -13530.748 336.80605 336.80605 31332.279 31332.279 267.65785 267.65785 140000 -13447.324 -13447.324 -13533.374 -13533.374 333.02536 333.02536 31307.719 31307.719 1953.1231 1953.1231 Loop time of 21.9272 on 1 procs for 1000 steps with 2000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.605 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.845 | 21.845 | 21.845 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 0.07 Output | 2.2392e-05 | 2.2392e-05 | 2.2392e-05 | 0.0 | 0.00 Modify | 0.062056 | 0.062056 | 0.062056 | 0.0 | 0.28 Other | | 0.005199 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135128 ave 135128 max 135128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135128 Ave neighs/atom = 67.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045220563082, Press = -1.01895150918905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13447.324 -13447.324 -13533.374 -13533.374 333.02536 333.02536 31307.719 31307.719 1953.1231 1953.1231 141000 -13445.565 -13445.565 -13532.533 -13532.533 336.57433 336.57433 31323.63 31323.63 711.34786 711.34786 Loop time of 21.9141 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.633 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 0.07 Output | 2.2182e-05 | 2.2182e-05 | 2.2182e-05 | 0.0 | 0.00 Modify | 0.062258 | 0.062258 | 0.062258 | 0.0 | 0.28 Other | | 0.005193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135064 ave 135064 max 135064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135064 Ave neighs/atom = 67.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027591035962, Press = -0.560072288850424 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13445.565 -13445.565 -13532.533 -13532.533 336.57433 336.57433 31323.63 31323.63 711.34786 711.34786 142000 -13443.292 -13443.292 -13531.321 -13531.321 340.68151 340.68151 31382.183 31382.183 -4044.7295 -4044.7295 Loop time of 21.9062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.649 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.824 | 21.824 | 21.824 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01527 | 0.01527 | 0.01527 | 0.0 | 0.07 Output | 2.9145e-05 | 2.9145e-05 | 2.9145e-05 | 0.0 | 0.00 Modify | 0.062125 | 0.062125 | 0.062125 | 0.0 | 0.28 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134880 ave 134880 max 134880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134880 Ave neighs/atom = 67.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023625981302, Press = -0.604111500156572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13443.292 -13443.292 -13531.321 -13531.321 340.68151 340.68151 31382.183 31382.183 -4044.7295 -4044.7295 143000 -13449.575 -13449.575 -13531.64 -13531.64 317.59946 317.59946 31352.14 31352.14 -1741.7628 -1741.7628 Loop time of 21.8198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.830 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.737 | 21.737 | 21.737 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 0.07 Output | 2.2883e-05 | 2.2883e-05 | 2.2883e-05 | 0.0 | 0.00 Modify | 0.062261 | 0.062261 | 0.062261 | 0.0 | 0.29 Other | | 0.005208 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134486 ave 134486 max 134486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134486 Ave neighs/atom = 67.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.006860304523, Press = -1.15296634843901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13449.575 -13449.575 -13531.64 -13531.64 317.59946 317.59946 31352.14 31352.14 -1741.7628 -1741.7628 144000 -13445.231 -13445.231 -13532.735 -13532.735 338.64926 338.64926 31331.262 31331.262 181.56286 181.56286 Loop time of 21.8162 on 1 procs for 1000 steps with 2000 atoms Performance: 3.960 ns/day, 6.060 hours/ns, 45.838 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 | 21.734 | 21.734 | 21.734 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 0.07 Output | 2.2502e-05 | 2.2502e-05 | 2.2502e-05 | 0.0 | 0.00 Modify | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.28 Other | | 0.005182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134692 ave 134692 max 134692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134692 Ave neighs/atom = 67.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.998367332736, Press = -1.07591219759689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13445.231 -13445.231 -13532.735 -13532.735 338.64926 338.64926 31331.262 31331.262 181.56286 181.56286 145000 -13441.738 -13441.738 -13531.686 -13531.686 348.10857 348.10857 31332.07 31332.07 321.75274 321.75274 Loop time of 21.8993 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.083 hours/ns, 45.664 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.817 | 21.817 | 21.817 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 0.07 Output | 2.9305e-05 | 2.9305e-05 | 2.9305e-05 | 0.0 | 0.00 Modify | 0.062184 | 0.062184 | 0.062184 | 0.0 | 0.28 Other | | 0.005221 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134798 ave 134798 max 134798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134798 Ave neighs/atom = 67.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991084468962, Press = -0.918716499795504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13441.738 -13441.738 -13531.686 -13531.686 348.10857 348.10857 31332.07 31332.07 321.75274 321.75274 146000 -13446.039 -13446.039 -13531.323 -13531.323 330.0546 330.0546 31326.725 31326.725 600.3016 600.3016 Loop time of 21.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.823 | 21.823 | 21.823 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015227 | 0.015227 | 0.015227 | 0.0 | 0.07 Output | 2.2111e-05 | 2.2111e-05 | 2.2111e-05 | 0.0 | 0.00 Modify | 0.062111 | 0.062111 | 0.062111 | 0.0 | 0.28 Other | | 0.005211 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135056 ave 135056 max 135056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135056 Ave neighs/atom = 67.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99976740704, Press = -0.769910848422771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13446.039 -13446.039 -13531.323 -13531.323 330.0546 330.0546 31326.725 31326.725 600.3016 600.3016 147000 -13441.033 -13441.033 -13529.765 -13529.765 343.40033 343.40033 31362.608 31362.608 -1935.7562 -1935.7562 Loop time of 21.8926 on 1 procs for 1000 steps with 2000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.678 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.81 | 21.81 | 21.81 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 0.07 Output | 2.8764e-05 | 2.8764e-05 | 2.8764e-05 | 0.0 | 0.00 Modify | 0.062077 | 0.062077 | 0.062077 | 0.0 | 0.28 Other | | 0.005241 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134948 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134948 Ave neighs/atom = 67.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021825857967, Press = -0.831343904618098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13441.033 -13441.033 -13529.765 -13529.765 343.40033 343.40033 31362.608 31362.608 -1935.7562 -1935.7562 148000 -13445.393 -13445.393 -13531.666 -13531.666 333.88527 333.88527 31361.079 31361.079 -2306.5764 -2306.5764 Loop time of 21.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.692 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 0.07 Output | 2.2301e-05 | 2.2301e-05 | 2.2301e-05 | 0.0 | 0.00 Modify | 0.062221 | 0.062221 | 0.062221 | 0.0 | 0.28 Other | | 0.005346 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 67.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026962763016, Press = -1.32748327049941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13445.393 -13445.393 -13531.666 -13531.666 333.88527 333.88527 31361.079 31361.079 -2306.5764 -2306.5764 149000 -13447.184 -13447.184 -13531.829 -13531.829 327.58561 327.58561 31319.177 31319.177 968.7306 968.7306 Loop time of 21.885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.693 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.802 | 21.802 | 21.802 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 0.07 Output | 2.2202e-05 | 2.2202e-05 | 2.2202e-05 | 0.0 | 0.00 Modify | 0.062067 | 0.062067 | 0.062067 | 0.0 | 0.28 Other | | 0.005341 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134430 ave 134430 max 134430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134430 Ave neighs/atom = 67.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.037050517999, Press = -1.22009691164238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13447.184 -13447.184 -13531.829 -13531.829 327.58561 327.58561 31319.177 31319.177 968.7306 968.7306 150000 -13445.214 -13445.214 -13531.484 -13531.484 333.87414 333.87414 31300.722 31300.722 2794.429 2794.429 Loop time of 21.8417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 0.07 Output | 3.5146e-05 | 3.5146e-05 | 3.5146e-05 | 0.0 | 0.00 Modify | 0.062089 | 0.062089 | 0.062089 | 0.0 | 0.28 Other | | 0.005338 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135118 ave 135118 max 135118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135118 Ave neighs/atom = 67.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03470283085, Press = -0.768706871679287 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13445.214 -13445.214 -13531.484 -13531.484 333.87414 333.87414 31300.722 31300.722 2794.429 2794.429 151000 -13447.601 -13447.601 -13533.039 -13533.039 330.65541 330.65541 31327.367 31327.367 254.69646 254.69646 Loop time of 21.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.731 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.784 | 21.784 | 21.784 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 0.07 Output | 2.2241e-05 | 2.2241e-05 | 2.2241e-05 | 0.0 | 0.00 Modify | 0.061876 | 0.061876 | 0.061876 | 0.0 | 0.28 Other | | 0.005323 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135168 ave 135168 max 135168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135168 Ave neighs/atom = 67.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035876252173, Press = -0.323964461208802 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13447.601 -13447.601 -13533.039 -13533.039 330.65541 330.65541 31327.367 31327.367 254.69646 254.69646 152000 -13445.024 -13445.024 -13532.005 -13532.005 336.62778 336.62778 31380.08 31380.08 -3956.9769 -3956.9769 Loop time of 21.8259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.817 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.743 | 21.743 | 21.743 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015297 | 0.015297 | 0.015297 | 0.0 | 0.07 Output | 2.2713e-05 | 2.2713e-05 | 2.2713e-05 | 0.0 | 0.00 Modify | 0.062079 | 0.062079 | 0.062079 | 0.0 | 0.28 Other | | 0.005332 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134820 ave 134820 max 134820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134820 Ave neighs/atom = 67.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026854358671, Press = -0.71620327771722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13445.024 -13445.024 -13532.005 -13532.005 336.62778 336.62778 31380.08 31380.08 -3956.9769 -3956.9769 153000 -13447.826 -13447.826 -13533.02 -13533.02 329.71012 329.71012 31343.966 31343.966 -1000.2023 -1000.2023 Loop time of 21.7567 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.674 | 21.674 | 21.674 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 0.07 Output | 2.8954e-05 | 2.8954e-05 | 2.8954e-05 | 0.0 | 0.00 Modify | 0.062088 | 0.062088 | 0.062088 | 0.0 | 0.29 Other | | 0.00535 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134306 ave 134306 max 134306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134306 Ave neighs/atom = 67.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019702790923, Press = -1.08806161318576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13447.826 -13447.826 -13533.02 -13533.02 329.71012 329.71012 31343.966 31343.966 -1000.2023 -1000.2023 154000 -13442.846 -13442.846 -13530.266 -13530.266 338.32377 338.32377 31329.197 31329.197 808.49139 808.49139 Loop time of 21.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.78 | 21.78 | 21.78 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015208 | 0.015208 | 0.015208 | 0.0 | 0.07 Output | 2.2603e-05 | 2.2603e-05 | 2.2603e-05 | 0.0 | 0.00 Modify | 0.062075 | 0.062075 | 0.062075 | 0.0 | 0.28 Other | | 0.005225 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134696 ave 134696 max 134696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134696 Ave neighs/atom = 67.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012793372599, Press = -1.03332576629656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13442.846 -13442.846 -13530.266 -13530.266 338.32377 338.32377 31329.197 31329.197 808.49139 808.49139 155000 -13446.305 -13446.305 -13531.809 -13531.809 330.90737 330.90737 31314.216 31314.216 1674.5994 1674.5994 Loop time of 21.8978 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.667 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.815 | 21.815 | 21.815 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015327 | 0.015327 | 0.015327 | 0.0 | 0.07 Output | 2.2092e-05 | 2.2092e-05 | 2.2092e-05 | 0.0 | 0.00 Modify | 0.06207 | 0.06207 | 0.06207 | 0.0 | 0.28 Other | | 0.005211 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135078 ave 135078 max 135078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135078 Ave neighs/atom = 67.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013007421966, Press = -0.774278031436078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13446.305 -13446.305 -13531.809 -13531.809 330.90737 330.90737 31314.216 31314.216 1674.5994 1674.5994 156000 -13444.268 -13444.268 -13528.706 -13528.706 326.78628 326.78628 31329.748 31329.748 472.58484 472.58484 Loop time of 21.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.072 hours/ns, 45.746 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.777 | 21.777 | 21.777 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 0.07 Output | 3.0958e-05 | 3.0958e-05 | 3.0958e-05 | 0.0 | 0.00 Modify | 0.061912 | 0.061912 | 0.061912 | 0.0 | 0.28 Other | | 0.005206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135138 ave 135138 max 135138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135138 Ave neighs/atom = 67.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011209684148, Press = -0.33399452677496 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13444.268 -13444.268 -13528.706 -13528.706 326.78628 326.78628 31329.748 31329.748 472.58484 472.58484 157000 -13446.328 -13446.328 -13532.844 -13532.844 334.82434 334.82434 31380.778 31380.778 -3949.4922 -3949.4922 Loop time of 21.8821 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.078 hours/ns, 45.699 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.8 | 21.8 | 21.8 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 0.07 Output | 2.2262e-05 | 2.2262e-05 | 2.2262e-05 | 0.0 | 0.00 Modify | 0.061828 | 0.061828 | 0.061828 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135060 ave 135060 max 135060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135060 Ave neighs/atom = 67.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012268674277, Press = -0.675722302510477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13446.328 -13446.328 -13532.844 -13532.844 334.82434 334.82434 31380.778 31380.778 -3949.4922 -3949.4922 158000 -13442.311 -13442.311 -13529.996 -13529.996 339.3506 339.3506 31359.061 31359.061 -1661.041 -1661.041 Loop time of 21.7792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.915 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 | 21.697 | 21.697 | 21.697 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 0.07 Output | 2.8173e-05 | 2.8173e-05 | 2.8173e-05 | 0.0 | 0.00 Modify | 0.061953 | 0.061953 | 0.061953 | 0.0 | 0.28 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134270 ave 134270 max 134270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134270 Ave neighs/atom = 67.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020799440264, Press = -1.17053685117378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13442.311 -13442.311 -13529.996 -13529.996 339.3506 339.3506 31359.061 31359.061 -1661.041 -1661.041 159000 -13447.654 -13447.654 -13534.459 -13534.459 335.94341 335.94341 31317.612 31317.612 1081.9864 1081.9864 Loop time of 21.9023 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.657 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.82 | 21.82 | 21.82 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 0.07 Output | 2.2723e-05 | 2.2723e-05 | 2.2723e-05 | 0.0 | 0.00 Modify | 0.061868 | 0.061868 | 0.061868 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134628 ave 134628 max 134628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134628 Ave neighs/atom = 67.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025583090588, Press = -1.00992756109108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13447.654 -13447.654 -13534.459 -13534.459 335.94341 335.94341 31317.612 31317.612 1081.9864 1081.9864 160000 -13442.276 -13442.276 -13528.225 -13528.225 332.63174 332.63174 31317.948 31317.948 2080.4031 2080.4031 Loop time of 21.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.692 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015318 | 0.015318 | 0.015318 | 0.0 | 0.07 Output | 2.2121e-05 | 2.2121e-05 | 2.2121e-05 | 0.0 | 0.00 Modify | 0.062004 | 0.062004 | 0.062004 | 0.0 | 0.28 Other | | 0.005217 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134978 ave 134978 max 134978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134978 Ave neighs/atom = 67.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031569515436, Press = -0.662461206206632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13442.276 -13442.276 -13528.225 -13528.225 332.63174 332.63174 31317.948 31317.948 2080.4031 2080.4031 161000 -13445.24 -13445.24 -13531.177 -13531.177 332.58664 332.58664 31334.526 31334.526 16.105803 16.105803 Loop time of 21.8587 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.072 hours/ns, 45.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.776 | 21.776 | 21.776 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015315 | 0.015315 | 0.015315 | 0.0 | 0.07 Output | 2.8604e-05 | 2.8604e-05 | 2.8604e-05 | 0.0 | 0.00 Modify | 0.062066 | 0.062066 | 0.062066 | 0.0 | 0.28 Other | | 0.005206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135018 ave 135018 max 135018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135018 Ave neighs/atom = 67.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029470900616, Press = -0.559499843896949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13445.24 -13445.24 -13531.177 -13531.177 332.58664 332.58664 31334.526 31334.526 16.105803 16.105803 162000 -13442.855 -13442.855 -13528.57 -13528.57 331.72585 331.72585 31403.902 31403.902 -5238.6252 -5238.6252 Loop time of 21.9123 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.637 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 0.07 Output | 4.4733e-05 | 4.4733e-05 | 4.4733e-05 | 0.0 | 0.00 Modify | 0.062043 | 0.062043 | 0.062043 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134934 ave 134934 max 134934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134934 Ave neighs/atom = 67.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023143476116, Press = -0.654864105307467 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13442.855 -13442.855 -13528.57 -13528.57 331.72585 331.72585 31403.902 31403.902 -5238.6252 -5238.6252 163000 -13444.496 -13444.496 -13530.273 -13530.273 331.96481 331.96481 31365.056 31365.056 -2161.2323 -2161.2323 Loop time of 21.7796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.915 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.697 | 21.697 | 21.697 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 0.07 Output | 2.2362e-05 | 2.2362e-05 | 2.2362e-05 | 0.0 | 0.00 Modify | 0.061927 | 0.061927 | 0.061927 | 0.0 | 0.28 Other | | 0.005188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134224 ave 134224 max 134224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134224 Ave neighs/atom = 67.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031363665165, Press = -1.17071960518526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13444.496 -13444.496 -13530.273 -13530.273 331.96481 331.96481 31365.056 31365.056 -2161.2323 -2161.2323 164000 -13444.778 -13444.778 -13531.312 -13531.312 334.8967 334.8967 31321.222 31321.222 1016.7218 1016.7218 Loop time of 21.7517 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.974 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.669 | 21.669 | 21.669 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 0.07 Output | 2.9305e-05 | 2.9305e-05 | 2.9305e-05 | 0.0 | 0.00 Modify | 0.062051 | 0.062051 | 0.062051 | 0.0 | 0.29 Other | | 0.005212 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134348 ave 134348 max 134348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134348 Ave neighs/atom = 67.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053088482264, Press = -0.966103867992127 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13444.778 -13444.778 -13531.312 -13531.312 334.8967 334.8967 31321.222 31321.222 1016.7218 1016.7218 165000 -13443.301 -13443.301 -13530.129 -13530.129 336.03398 336.03398 31321.875 31321.875 1318.9123 1318.9123 Loop time of 21.8973 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.668 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.815 | 21.815 | 21.815 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 0.07 Output | 2.2583e-05 | 2.2583e-05 | 2.2583e-05 | 0.0 | 0.00 Modify | 0.061968 | 0.061968 | 0.061968 | 0.0 | 0.28 Other | | 0.005204 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135212 ave 135212 max 135212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135212 Ave neighs/atom = 67.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056152466798, Press = -0.675825900420578 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13443.301 -13443.301 -13530.129 -13530.129 336.03398 336.03398 31321.875 31321.875 1318.9123 1318.9123 166000 -13446.599 -13446.599 -13530.572 -13530.572 324.98355 324.98355 31338.836 31338.836 -307.2391 -307.2391 Loop time of 21.8679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.729 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 0.07 Output | 2.2332e-05 | 2.2332e-05 | 2.2332e-05 | 0.0 | 0.00 Modify | 0.06203 | 0.06203 | 0.06203 | 0.0 | 0.28 Other | | 0.005198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135064 ave 135064 max 135064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135064 Ave neighs/atom = 67.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069601282772, Press = -0.513485185017383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13446.599 -13446.599 -13530.572 -13530.572 324.98355 324.98355 31338.836 31338.836 -307.2391 -307.2391 167000 -13442.606 -13442.606 -13530.9 -13530.9 341.7084 341.7084 31408.741 31408.741 -6261.4749 -6261.4749 Loop time of 21.8029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.865 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.721 | 21.721 | 21.721 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 0.07 Output | 5.4342e-05 | 5.4342e-05 | 5.4342e-05 | 0.0 | 0.00 Modify | 0.061831 | 0.061831 | 0.061831 | 0.0 | 0.28 Other | | 0.005191 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134864 ave 134864 max 134864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134864 Ave neighs/atom = 67.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082822872127, Press = -0.75430598766599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13442.606 -13442.606 -13530.9 -13530.9 341.7084 341.7084 31408.741 31408.741 -6261.4749 -6261.4749 168000 -13446.037 -13446.037 -13531.852 -13531.852 332.11269 332.11269 31351.091 31351.091 -1441.1444 -1441.1444 Loop time of 21.6209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.252 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.539 | 21.539 | 21.539 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 0.07 Output | 2.2863e-05 | 2.2863e-05 | 2.2863e-05 | 0.0 | 0.00 Modify | 0.061441 | 0.061441 | 0.061441 | 0.0 | 0.28 Other | | 0.005168 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134226 ave 134226 max 134226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134226 Ave neighs/atom = 67.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100557810872, Press = -1.14280703560407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13446.037 -13446.037 -13531.852 -13531.852 332.11269 332.11269 31351.091 31351.091 -1441.1444 -1441.1444 169000 -13441.597 -13441.597 -13530.461 -13530.461 343.913 343.913 31314.969 31314.969 1921.8122 1921.8122 Loop time of 21.653 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.183 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 | 21.571 | 21.571 | 21.571 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 0.07 Output | 2.8774e-05 | 2.8774e-05 | 2.8774e-05 | 0.0 | 0.00 Modify | 0.061466 | 0.061466 | 0.061466 | 0.0 | 0.28 Other | | 0.005161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134616 ave 134616 max 134616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134616 Ave neighs/atom = 67.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106830663278, Press = -0.843480320752515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13441.597 -13441.597 -13530.461 -13530.461 343.913 343.913 31314.969 31314.969 1921.8122 1921.8122 170000 -13445.269 -13445.269 -13533.601 -13533.601 341.85392 341.85392 31312.355 31312.355 1579.9609 1579.9609 Loop time of 21.7157 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.050 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.634 | 21.634 | 21.634 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 0.07 Output | 2.2983e-05 | 2.2983e-05 | 2.2983e-05 | 0.0 | 0.00 Modify | 0.061464 | 0.061464 | 0.061464 | 0.0 | 0.28 Other | | 0.005154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135116 ave 135116 max 135116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135116 Ave neighs/atom = 67.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114498022948, Press = -0.574238411786933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13445.269 -13445.269 -13533.601 -13533.601 341.85392 341.85392 31312.355 31312.355 1579.9609 1579.9609 171000 -13447.389 -13447.389 -13530.443 -13530.443 321.42523 321.42523 31333.741 31333.741 144.3603 144.3603 Loop time of 21.5724 on 1 procs for 1000 steps with 2000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.356 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 | 21.49 | 21.49 | 21.49 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 0.07 Output | 2.2402e-05 | 2.2402e-05 | 2.2402e-05 | 0.0 | 0.00 Modify | 0.061474 | 0.061474 | 0.061474 | 0.0 | 0.28 Other | | 0.005179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134820 ave 134820 max 134820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134820 Ave neighs/atom = 67.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114900436097, Press = -0.393273651070523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13447.389 -13447.389 -13530.443 -13530.443 321.42523 321.42523 31333.741 31333.741 144.3603 144.3603 172000 -13445.047 -13445.047 -13529.08 -13529.08 325.21553 325.21553 31386.424 31386.424 -4078.2579 -4078.2579 Loop time of 21.6638 on 1 procs for 1000 steps with 2000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.160 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.582 | 21.582 | 21.582 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 0.07 Output | 2.9044e-05 | 2.9044e-05 | 2.9044e-05 | 0.0 | 0.00 Modify | 0.061575 | 0.061575 | 0.061575 | 0.0 | 0.28 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134800 ave 134800 max 134800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134800 Ave neighs/atom = 67.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112883503792, Press = -0.669208356276587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13445.047 -13445.047 -13529.08 -13529.08 325.21553 325.21553 31386.424 31386.424 -4078.2579 -4078.2579 173000 -13448.212 -13448.212 -13532.645 -13532.645 326.76661 326.76661 31356.043 31356.043 -2000.3573 -2000.3573 Loop time of 21.5871 on 1 procs for 1000 steps with 2000 atoms Performance: 4.002 ns/day, 5.996 hours/ns, 46.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.505 | 21.505 | 21.505 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 0.07 Output | 2.2843e-05 | 2.2843e-05 | 2.2843e-05 | 0.0 | 0.00 Modify | 0.061486 | 0.061486 | 0.061486 | 0.0 | 0.28 Other | | 0.005179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134308 ave 134308 max 134308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134308 Ave neighs/atom = 67.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105233162823, Press = -1.25074963421001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13448.212 -13448.212 -13532.645 -13532.645 326.76661 326.76661 31356.043 31356.043 -2000.3573 -2000.3573 174000 -13442.747 -13442.747 -13530.919 -13530.919 341.23476 341.23476 31318.934 31318.934 1458.8807 1458.8807 Loop time of 21.733 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.037 hours/ns, 46.013 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.651 | 21.651 | 21.651 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015169 | 0.015169 | 0.015169 | 0.0 | 0.07 Output | 2.2522e-05 | 2.2522e-05 | 2.2522e-05 | 0.0 | 0.00 Modify | 0.061447 | 0.061447 | 0.061447 | 0.0 | 0.28 Other | | 0.005152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134580 ave 134580 max 134580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134580 Ave neighs/atom = 67.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.090173076058, Press = -0.797032033906431 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13442.747 -13442.747 -13530.919 -13530.919 341.23476 341.23476 31318.934 31318.934 1458.8807 1458.8807 175000 -13448.386 -13448.386 -13532.43 -13532.43 325.25765 325.25765 31309.045 31309.045 1926.1177 1926.1177 Loop time of 21.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.989 ns/day, 6.016 hours/ns, 46.171 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.577 | 21.577 | 21.577 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 0.07 Output | 3.1669e-05 | 3.1669e-05 | 3.1669e-05 | 0.0 | 0.00 Modify | 0.061471 | 0.061471 | 0.061471 | 0.0 | 0.28 Other | | 0.005171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135088 ave 135088 max 135088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135088 Ave neighs/atom = 67.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085468848504, Press = -0.572732937257188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13448.386 -13448.386 -13532.43 -13532.43 325.25765 325.25765 31309.045 31309.045 1926.1177 1926.1177 176000 -13445.967 -13445.967 -13532.674 -13532.674 335.56285 335.56285 31334.386 31334.386 -98.405302 -98.405302 Loop time of 21.6634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.161 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.582 | 21.582 | 21.582 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 0.07 Output | 2.3294e-05 | 2.3294e-05 | 2.3294e-05 | 0.0 | 0.00 Modify | 0.061465 | 0.061465 | 0.061465 | 0.0 | 0.28 Other | | 0.005155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135050 ave 135050 max 135050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135050 Ave neighs/atom = 67.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08289328648, Press = -0.456723903568649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13445.967 -13445.967 -13532.674 -13532.674 335.56285 335.56285 31334.386 31334.386 -98.405302 -98.405302 177000 -13445.848 -13445.848 -13533.131 -13533.131 337.79328 337.79328 31379.334 31379.334 -3821.1653 -3821.1653 Loop time of 21.6547 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.573 | 21.573 | 21.573 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 0.07 Output | 2.2673e-05 | 2.2673e-05 | 2.2673e-05 | 0.0 | 0.00 Modify | 0.061412 | 0.061412 | 0.061412 | 0.0 | 0.28 Other | | 0.005147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134758 ave 134758 max 134758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134758 Ave neighs/atom = 67.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060550982466, Press = -0.646715974512945 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13445.848 -13445.848 -13533.131 -13533.131 337.79328 337.79328 31379.334 31379.334 -3821.1653 -3821.1653 178000 -13447.524 -13447.524 -13531.906 -13531.906 326.56502 326.56502 31362.822 31362.822 -2060.1809 -2060.1809 Loop time of 21.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.322 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.506 | 21.506 | 21.506 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 0.07 Output | 3.212e-05 | 3.212e-05 | 3.212e-05 | 0.0 | 0.00 Modify | 0.061506 | 0.061506 | 0.061506 | 0.0 | 0.28 Other | | 0.005153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 67.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057984258347, Press = -1.15579627448672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13447.524 -13447.524 -13531.906 -13531.906 326.56502 326.56502 31362.822 31362.822 -2060.1809 -2060.1809 179000 -13444.829 -13444.829 -13531.9 -13531.9 336.97531 336.97531 31320.915 31320.915 1360.3717 1360.3717 Loop time of 21.6336 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 0.07 Output | 2.2793e-05 | 2.2793e-05 | 2.2793e-05 | 0.0 | 0.00 Modify | 0.061441 | 0.061441 | 0.061441 | 0.0 | 0.28 Other | | 0.00516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134294 ave 134294 max 134294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134294 Ave neighs/atom = 67.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03785920629, Press = -0.788835892382028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13444.829 -13444.829 -13531.9 -13531.9 336.97531 336.97531 31320.915 31320.915 1360.3717 1360.3717 180000 -13448.403 -13448.403 -13532.749 -13532.749 326.43029 326.43029 31314.322 31314.322 1447.6942 1447.6942 Loop time of 21.7754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.694 | 21.694 | 21.694 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 0.07 Output | 2.7882e-05 | 2.7882e-05 | 2.7882e-05 | 0.0 | 0.00 Modify | 0.061466 | 0.061466 | 0.061466 | 0.0 | 0.28 Other | | 0.005161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135074 ave 135074 max 135074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135074 Ave neighs/atom = 67.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035300975669, Press = -0.602930294845589 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13448.403 -13448.403 -13532.749 -13532.749 326.43029 326.43029 31314.322 31314.322 1447.6942 1447.6942 181000 -13445.391 -13445.391 -13532.094 -13532.094 335.54894 335.54894 31331.683 31331.683 226.37597 226.37597 Loop time of 21.6378 on 1 procs for 1000 steps with 2000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.556 | 21.556 | 21.556 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015142 | 0.015142 | 0.015142 | 0.0 | 0.07 Output | 2.2512e-05 | 2.2512e-05 | 2.2512e-05 | 0.0 | 0.00 Modify | 0.061418 | 0.061418 | 0.061418 | 0.0 | 0.28 Other | | 0.005158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134976 ave 134976 max 134976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134976 Ave neighs/atom = 67.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039437222918, Press = -0.451509606038243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13445.391 -13445.391 -13532.094 -13532.094 335.54894 335.54894 31331.683 31331.683 226.37597 226.37597 182000 -13442.691 -13442.691 -13529.466 -13529.466 335.82995 335.82995 31367.906 31367.906 -2294.4726 -2294.4726 Loop time of 21.5621 on 1 procs for 1000 steps with 2000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.48 | 21.48 | 21.48 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 0.07 Output | 2.2483e-05 | 2.2483e-05 | 2.2483e-05 | 0.0 | 0.00 Modify | 0.061451 | 0.061451 | 0.061451 | 0.0 | 0.28 Other | | 0.005155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134904 ave 134904 max 134904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134904 Ave neighs/atom = 67.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052051830445, Press = -0.546317917421755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13442.691 -13442.691 -13529.466 -13529.466 335.82995 335.82995 31367.906 31367.906 -2294.4726 -2294.4726 183000 -13448.991 -13448.991 -13533.745 -13533.745 328.00626 328.00626 31374.354 31374.354 -3569.3919 -3569.3919 Loop time of 21.5547 on 1 procs for 1000 steps with 2000 atoms Performance: 4.008 ns/day, 5.987 hours/ns, 46.394 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.473 | 21.473 | 21.473 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 0.07 Output | 2.9636e-05 | 2.9636e-05 | 2.9636e-05 | 0.0 | 0.00 Modify | 0.061464 | 0.061464 | 0.061464 | 0.0 | 0.29 Other | | 0.005161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134466 ave 134466 max 134466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134466 Ave neighs/atom = 67.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047592915122, Press = -0.987050248589155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13448.991 -13448.991 -13533.745 -13533.745 328.00626 328.00626 31374.354 31374.354 -3569.3919 -3569.3919 184000 -13443.983 -13443.983 -13532.106 -13532.106 341.04312 341.04312 31324.872 31324.872 1033.1035 1033.1035 Loop time of 21.5855 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.504 | 21.504 | 21.504 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 0.07 Output | 2.3003e-05 | 2.3003e-05 | 2.3003e-05 | 0.0 | 0.00 Modify | 0.061418 | 0.061418 | 0.061418 | 0.0 | 0.28 Other | | 0.005159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134182 ave 134182 max 134182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134182 Ave neighs/atom = 67.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036596124743, Press = -1.00498229448674 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13443.983 -13443.983 -13532.106 -13532.106 341.04312 341.04312 31324.872 31324.872 1033.1035 1033.1035 185000 -13449.574 -13449.574 -13531.56 -13531.56 317.2935 317.2935 31301.008 31301.008 2781.1449 2781.1449 Loop time of 21.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.148 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 | 21.587 | 21.587 | 21.587 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 0.07 Output | 2.2412e-05 | 2.2412e-05 | 2.2412e-05 | 0.0 | 0.00 Modify | 0.061424 | 0.061424 | 0.061424 | 0.0 | 0.28 Other | | 0.005153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 67.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03536942151, Press = -0.578761943795577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13449.574 -13449.574 -13531.56 -13531.56 317.2935 317.2935 31301.008 31301.008 2781.1449 2781.1449 186000 -13444.926 -13444.926 -13530.269 -13530.269 330.28654 330.28654 31332.087 31332.087 228.17159 228.17159 Loop time of 21.6661 on 1 procs for 1000 steps with 2000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.155 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 0.07 Output | 2.9195e-05 | 2.9195e-05 | 2.9195e-05 | 0.0 | 0.00 Modify | 0.061504 | 0.061504 | 0.061504 | 0.0 | 0.28 Other | | 0.005162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135208 ave 135208 max 135208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135208 Ave neighs/atom = 67.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017666590658, Press = -0.345209178215455 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13444.926 -13444.926 -13530.269 -13530.269 330.28654 330.28654 31332.087 31332.087 228.17159 228.17159 187000 -13448.584 -13448.584 -13531.452 -13531.452 320.70735 320.70735 31361.739 31361.739 -2497.1273 -2497.1273 Loop time of 21.6273 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.238 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 0.07 Output | 2.2462e-05 | 2.2462e-05 | 2.2462e-05 | 0.0 | 0.00 Modify | 0.061489 | 0.061489 | 0.061489 | 0.0 | 0.28 Other | | 0.005157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134974 ave 134974 max 134974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134974 Ave neighs/atom = 67.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013204482586, Press = -0.502499569764408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13448.584 -13448.584 -13531.452 -13531.452 320.70735 320.70735 31361.739 31361.739 -2497.1273 -2497.1273 188000 -13442.66 -13442.66 -13529.594 -13529.594 336.44138 336.44138 31364.48 31364.48 -2096.9908 -2096.9908 Loop time of 21.6179 on 1 procs for 1000 steps with 2000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.258 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.536 | 21.536 | 21.536 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 0.07 Output | 2.2372e-05 | 2.2372e-05 | 2.2372e-05 | 0.0 | 0.00 Modify | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.28 Other | | 0.005156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134570 ave 134570 max 134570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134570 Ave neighs/atom = 67.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012394993896, Press = -0.804906743396461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13442.66 -13442.66 -13529.594 -13529.594 336.44138 336.44138 31364.48 31364.48 -2096.9908 -2096.9908 189000 -13447.084 -13447.084 -13531.656 -13531.656 327.30101 327.30101 31315.792 31315.792 1630.6697 1630.6697 Loop time of 21.6219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.54 | 21.54 | 21.54 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 0.07 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.061474 | 0.061474 | 0.061474 | 0.0 | 0.28 Other | | 0.005174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134716 ave 134716 max 134716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134716 Ave neighs/atom = 67.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025773064772, Press = -0.855628242762382 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13447.084 -13447.084 -13531.656 -13531.656 327.30101 327.30101 31315.792 31315.792 1630.6697 1630.6697 190000 -13443.994 -13443.994 -13530.605 -13530.605 335.19318 335.19318 31295.896 31295.896 3520.7721 3520.7721 Loop time of 21.6148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.533 | 21.533 | 21.533 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 0.07 Output | 2.2642e-05 | 2.2642e-05 | 2.2642e-05 | 0.0 | 0.00 Modify | 0.061437 | 0.061437 | 0.061437 | 0.0 | 0.28 Other | | 0.005157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135086 ave 135086 max 135086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135086 Ave neighs/atom = 67.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031990104556, Press = -0.43353670025355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13443.994 -13443.994 -13530.605 -13530.605 335.19318 335.19318 31295.896 31295.896 3520.7721 3520.7721 191000 -13447.849 -13447.849 -13532.58 -13532.58 327.9173 327.9173 31330.252 31330.252 218.92707 218.92707 Loop time of 21.6856 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.114 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 0.07 Output | 2.7161e-05 | 2.7161e-05 | 2.7161e-05 | 0.0 | 0.00 Modify | 0.061464 | 0.061464 | 0.061464 | 0.0 | 0.28 Other | | 0.005161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135502 ave 135502 max 135502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135502 Ave neighs/atom = 67.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.030149936604, Press = -0.226143497161644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13447.849 -13447.849 -13532.58 -13532.58 327.9173 327.9173 31330.252 31330.252 218.92707 218.92707 192000 -13443.429 -13443.429 -13529.446 -13529.446 332.89792 332.89792 31360.32 31360.32 -1797.7477 -1797.7477 Loop time of 21.7475 on 1 procs for 1000 steps with 2000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.982 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.666 | 21.666 | 21.666 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015223 | 0.015223 | 0.015223 | 0.0 | 0.07 Output | 2.2612e-05 | 2.2612e-05 | 2.2612e-05 | 0.0 | 0.00 Modify | 0.061416 | 0.061416 | 0.061416 | 0.0 | 0.28 Other | | 0.00516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134914 ave 134914 max 134914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134914 Ave neighs/atom = 67.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019848917096, Press = -0.493409334196483 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13443.429 -13443.429 -13529.446 -13529.446 332.89792 332.89792 31360.32 31360.32 -1797.7477 -1797.7477 193000 -13448.681 -13448.681 -13534.816 -13534.816 333.35095 333.35095 31342.684 31342.684 -1094.7142 -1094.7142 Loop time of 21.7321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.037 hours/ns, 46.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.65 | 21.65 | 21.65 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 0.07 Output | 4.6067e-05 | 4.6067e-05 | 4.6067e-05 | 0.0 | 0.00 Modify | 0.061379 | 0.061379 | 0.061379 | 0.0 | 0.28 Other | | 0.005155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134586 ave 134586 max 134586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134586 Ave neighs/atom = 67.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005366281972, Press = -0.65248293560864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13448.681 -13448.681 -13534.816 -13534.816 333.35095 333.35095 31342.684 31342.684 -1094.7142 -1094.7142 194000 -13445.833 -13445.833 -13530.551 -13530.551 327.8684 327.8684 31327.987 31327.987 669.83774 669.83774 Loop time of 21.6095 on 1 procs for 1000 steps with 2000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.276 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 0.07 Output | 2.8894e-05 | 2.8894e-05 | 2.8894e-05 | 0.0 | 0.00 Modify | 0.061465 | 0.061465 | 0.061465 | 0.0 | 0.28 Other | | 0.005167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134554 ave 134554 max 134554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134554 Ave neighs/atom = 67.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000358285577, Press = -0.659639387663215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13445.833 -13445.833 -13530.551 -13530.551 327.8684 327.8684 31327.987 31327.987 669.83774 669.83774 195000 -13445.651 -13445.651 -13530.809 -13530.809 329.56907 329.56907 31318.738 31318.738 1289.3715 1289.3715 Loop time of 21.7149 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 0.07 Output | 2.3213e-05 | 2.3213e-05 | 2.3213e-05 | 0.0 | 0.00 Modify | 0.061417 | 0.061417 | 0.061417 | 0.0 | 0.28 Other | | 0.005159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135224 ave 135224 max 135224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135224 Ave neighs/atom = 67.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992827457983, Press = -0.478461979281221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13445.651 -13445.651 -13530.809 -13530.809 329.56907 329.56907 31318.738 31318.738 1289.3715 1289.3715 196000 -13449.353 -13449.353 -13533.715 -13533.715 326.48887 326.48887 31343.152 31343.152 -1354.5788 -1354.5788 Loop time of 21.6693 on 1 procs for 1000 steps with 2000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.148 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.587 | 21.587 | 21.587 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 0.07 Output | 2.2192e-05 | 2.2192e-05 | 2.2192e-05 | 0.0 | 0.00 Modify | 0.061476 | 0.061476 | 0.061476 | 0.0 | 0.28 Other | | 0.005158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135086 ave 135086 max 135086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135086 Ave neighs/atom = 67.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984274129537, Press = -0.201047585140044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13449.353 -13449.353 -13533.715 -13533.715 326.48887 326.48887 31343.152 31343.152 -1354.5788 -1354.5788 197000 -13443.421 -13443.421 -13531.082 -13531.082 339.25739 339.25739 31387.588 31387.588 -4179.3783 -4179.3783 Loop time of 21.5971 on 1 procs for 1000 steps with 2000 atoms Performance: 4.001 ns/day, 5.999 hours/ns, 46.303 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.515 | 21.515 | 21.515 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.07 Output | 2.8744e-05 | 2.8744e-05 | 2.8744e-05 | 0.0 | 0.00 Modify | 0.06145 | 0.06145 | 0.06145 | 0.0 | 0.28 Other | | 0.005186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134716 ave 134716 max 134716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134716 Ave neighs/atom = 67.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973356216155, Press = -0.578261940211325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13443.421 -13443.421 -13531.082 -13531.082 339.25739 339.25739 31387.588 31387.588 -4179.3783 -4179.3783 198000 -13447.947 -13447.947 -13533.402 -13533.402 330.72099 330.72099 31343.459 31343.459 -853.92617 -853.92617 Loop time of 21.6342 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.010 hours/ns, 46.223 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 0.07 Output | 2.2562e-05 | 2.2562e-05 | 2.2562e-05 | 0.0 | 0.00 Modify | 0.06139 | 0.06139 | 0.06139 | 0.0 | 0.28 Other | | 0.005149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134166 ave 134166 max 134166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134166 Ave neighs/atom = 67.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963311236816, Press = -0.757981620728263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13447.947 -13447.947 -13533.402 -13533.402 330.72099 330.72099 31343.459 31343.459 -853.92617 -853.92617 199000 -13444.602 -13444.602 -13531.745 -13531.745 337.25551 337.25551 31323.098 31323.098 957.78955 957.78955 Loop time of 21.6025 on 1 procs for 1000 steps with 2000 atoms Performance: 4.000 ns/day, 6.001 hours/ns, 46.291 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 | 21.52 | 21.52 | 21.52 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 0.07 Output | 3.3262e-05 | 3.3262e-05 | 3.3262e-05 | 0.0 | 0.00 Modify | 0.061554 | 0.061554 | 0.061554 | 0.0 | 0.28 Other | | 0.00515 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134298 ave 134298 max 134298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134298 Ave neighs/atom = 67.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978325688438, Press = -0.607587564060564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13444.602 -13444.602 -13531.745 -13531.745 337.25551 337.25551 31323.098 31323.098 957.78955 957.78955 200000 -13445.479 -13445.479 -13532.322 -13532.322 336.09042 336.09042 31321.414 31321.414 1094.0855 1094.0855 Loop time of 21.7833 on 1 procs for 1000 steps with 2000 atoms Performance: 3.966 ns/day, 6.051 hours/ns, 45.907 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 | 21.701 | 21.701 | 21.701 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 0.07 Output | 2.8604e-05 | 2.8604e-05 | 2.8604e-05 | 0.0 | 0.00 Modify | 0.062003 | 0.062003 | 0.062003 | 0.0 | 0.28 Other | | 0.005361 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134782 ave 134782 max 134782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134782 Ave neighs/atom = 67.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977787230221, Press = -0.412853177691841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13445.479 -13445.479 -13532.322 -13532.322 336.09042 336.09042 31321.414 31321.414 1094.0855 1094.0855 201000 -13450.199 -13450.199 -13535.407 -13535.407 329.76169 329.76169 31372.527 31372.527 -3582.2085 -3582.2085 Loop time of 21.7746 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.692 | 21.692 | 21.692 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 0.07 Output | 2.8544e-05 | 2.8544e-05 | 2.8544e-05 | 0.0 | 0.00 Modify | 0.061775 | 0.061775 | 0.061775 | 0.0 | 0.28 Other | | 0.005329 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134908 ave 134908 max 134908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134908 Ave neighs/atom = 67.454 Neighbor list builds = 0 Dangerous builds = 0 31334.7020370866 LAMMPS calculation completed