LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0415970 4.0415970 4.0415970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.415970 40.415970 40.415970) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.415970 40.415970 40.415970) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66017.4928574219 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_736419017411_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.525 | 4.525 | 4.525 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13327.622 -13327.622 -13479.155 -13479.155 293.15 293.15 66017.493 66017.493 2451.6968 2451.6968 1000 -13152.241 -13152.241 -13317.428 -13317.428 319.56432 319.56432 68193.431 68193.431 -876.51414 -876.51414 Loop time of 270.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 75.009 hours/ns, 3.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.62 | 269.62 | 269.62 | 0.0 | 99.85 Neigh | 0.032521 | 0.032521 | 0.032521 | 0.0 | 0.01 Comm | 0.038045 | 0.038045 | 0.038045 | 0.0 | 0.01 Output | 0.00019158 | 0.00019158 | 0.00019158 | 0.0 | 0.00 Modify | 0.2992 | 0.2992 | 0.2992 | 0.0 | 0.11 Other | | 0.04085 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109.00 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215560.0 ave 215560 max 215560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215560 Ave neighs/atom = 53.890000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13152.241 -13152.241 -13317.428 -13317.428 319.56432 319.56432 68193.431 68193.431 -876.51414 -876.51414 2000 -13174.325 -13174.325 -13320.969 -13320.969 283.6914 283.6914 68101.244 68101.244 -44.104143 -44.104143 Loop time of 267.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.264 hours/ns, 3.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.99 | 266.99 | 266.99 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037716 | 0.037716 | 0.037716 | 0.0 | 0.01 Output | 0.00012912 | 0.00012912 | 0.00012912 | 0.0 | 0.00 Modify | 0.28871 | 0.28871 | 0.28871 | 0.0 | 0.11 Other | | 0.03648 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215516.0 ave 215516 max 215516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215516 Ave neighs/atom = 53.879000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13174.325 -13174.325 -13320.969 -13320.969 283.6914 283.6914 68101.244 68101.244 -44.104143 -44.104143 3000 -13160.98 -13160.98 -13314.617 -13314.617 297.22044 297.22044 68168.845 68168.845 -262.91932 -262.91932 Loop time of 268.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.322 ns/day, 74.507 hours/ns, 3.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.86 | 267.86 | 267.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 0.01 Output | 0.00013067 | 0.00013067 | 0.00013067 | 0.0 | 0.00 Modify | 0.28816 | 0.28816 | 0.28816 | 0.0 | 0.11 Other | | 0.03716 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162.00 ave 4162 max 4162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215526.0 ave 215526 max 215526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215526 Ave neighs/atom = 53.881500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13160.98 -13160.98 -13314.617 -13314.617 297.22044 297.22044 68168.845 68168.845 -262.91932 -262.91932 4000 -13169.564 -13169.564 -13316.291 -13316.291 283.8533 283.8533 68053.173 68053.173 1050.516 1050.516 Loop time of 267.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.266 hours/ns, 3.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.99 | 266.99 | 266.99 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037376 | 0.037376 | 0.037376 | 0.0 | 0.01 Output | 0.00013039 | 0.00013039 | 0.00013039 | 0.0 | 0.00 Modify | 0.28842 | 0.28842 | 0.28842 | 0.0 | 0.11 Other | | 0.03786 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215388.0 ave 215388 max 215388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215388 Ave neighs/atom = 53.847000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13169.564 -13169.564 -13316.291 -13316.291 283.8533 283.8533 68053.173 68053.173 1050.516 1050.516 5000 -13164.939 -13164.939 -13318.583 -13318.583 297.23436 297.23436 68131.769 68131.769 -126.71149 -126.71149 Loop time of 267.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.268 hours/ns, 3.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267 | 267 | 267 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 0.01 Output | 9.2166e-05 | 9.2166e-05 | 9.2166e-05 | 0.0 | 0.00 Modify | 0.28842 | 0.28842 | 0.28842 | 0.0 | 0.11 Other | | 0.03744 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215494.0 ave 215494 max 215494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215494 Ave neighs/atom = 53.873500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.290524749598, Press = -253.377163583523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13164.939 -13164.939 -13318.583 -13318.583 297.23436 297.23436 68131.769 68131.769 -126.71149 -126.71149 6000 -13166.945 -13166.945 -13319.35 -13319.35 294.83775 294.83775 68170.911 68170.911 -771.50035 -771.50035 Loop time of 267.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.190 hours/ns, 3.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.71 | 266.71 | 266.71 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036696 | 0.036696 | 0.036696 | 0.0 | 0.01 Output | 9.9628e-05 | 9.9628e-05 | 9.9628e-05 | 0.0 | 0.00 Modify | 0.2946 | 0.2946 | 0.2946 | 0.0 | 0.11 Other | | 0.03671 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4101.00 ave 4101 max 4101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215502.0 ave 215502 max 215502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215502 Ave neighs/atom = 53.875500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825476423448, Press = -17.7477267065654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13166.945 -13166.945 -13319.35 -13319.35 294.83775 294.83775 68170.911 68170.911 -771.50035 -771.50035 7000 -13164.969 -13164.969 -13317.25 -13317.25 294.59811 294.59811 68133.665 68133.665 29.097351 29.097351 Loop time of 266.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.140 hours/ns, 3.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.53 | 266.53 | 266.53 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036664 | 0.036664 | 0.036664 | 0.0 | 0.01 Output | 9.279e-05 | 9.279e-05 | 9.279e-05 | 0.0 | 0.00 Modify | 0.29593 | 0.29593 | 0.29593 | 0.0 | 0.11 Other | | 0.03705 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056.00 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215502.0 ave 215502 max 215400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215400 Ave neighs/atom = 53.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183329692045, Press = 15.8097639585567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13143.858 -13143.858 -13304.26 -13304.26 310.30885 310.30885 68253.668 68253.668 -392.65885 -392.65885 8000 -13145.7 -13145.7 -13307.261 -13307.261 312.55022 312.55022 68161.608 68161.608 854.9842 854.9842 Loop time of 272.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.707 hours/ns, 3.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.16 | 272.16 | 272.16 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038147 | 0.038147 | 0.038147 | 0.0 | 0.01 Output | 9.8535e-05 | 9.8535e-05 | 9.8535e-05 | 0.0 | 0.00 Modify | 0.30875 | 0.30875 | 0.30875 | 0.0 | 0.11 Other | | 0.0403 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4099.00 ave 4099 max 4099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215284.0 ave 215284 max 215284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215284 Ave neighs/atom = 53.821000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023078669184, Press = 6.93512105917387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13145.7 -13145.7 -13307.261 -13307.261 312.55022 312.55022 68161.608 68161.608 854.9842 854.9842 9000 -13145.458 -13145.458 -13305.721 -13305.721 310.03933 310.03933 68315.904 68315.904 -1233.6649 -1233.6649 Loop time of 267.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.262 hours/ns, 3.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.97 | 266.97 | 266.97 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037882 | 0.037882 | 0.037882 | 0.0 | 0.01 Output | 9.1764e-05 | 9.1764e-05 | 9.1764e-05 | 0.0 | 0.00 Modify | 0.30156 | 0.30156 | 0.30156 | 0.0 | 0.11 Other | | 0.03932 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4092.00 ave 4092 max 4092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215392.0 ave 215392 max 215392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215392 Ave neighs/atom = 53.848000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.140191385033, Press = 6.27305244750862 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13145.458 -13145.458 -13305.721 -13305.721 310.03933 310.03933 68315.904 68315.904 -1233.6649 -1233.6649 10000 -13143.835 -13143.835 -13306.825 -13306.825 315.31482 315.31482 68156.509 68156.509 1043.4367 1043.4367 Loop time of 267.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.220 hours/ns, 3.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.81 | 266.81 | 266.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.01 Output | 9.336e-05 | 9.336e-05 | 9.336e-05 | 0.0 | 0.00 Modify | 0.30134 | 0.30134 | 0.30134 | 0.0 | 0.11 Other | | 0.04395 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105.00 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215310.0 ave 215310 max 215310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215310 Ave neighs/atom = 53.827500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879645715984, Press = 9.32530469350657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13143.835 -13143.835 -13306.825 -13306.825 315.31482 315.31482 68156.509 68156.509 1043.4367 1043.4367 11000 -13148.209 -13148.209 -13307.642 -13307.642 308.4331 308.4331 68268.695 68268.695 -993.13126 -993.13126 Loop time of 270.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.172 hours/ns, 3.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.23 | 270.23 | 270.23 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038884 | 0.038884 | 0.038884 | 0.0 | 0.01 Output | 0.00010879 | 0.00010879 | 0.00010879 | 0.0 | 0.00 Modify | 0.30749 | 0.30749 | 0.30749 | 0.0 | 0.11 Other | | 0.04085 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149.00 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215386.0 ave 215386 max 215386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215386 Ave neighs/atom = 53.846500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782741129383, Press = 0.252129524011312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13148.209 -13148.209 -13307.642 -13307.642 308.4331 308.4331 68268.695 68268.695 -993.13126 -993.13126 12000 -13143.702 -13143.702 -13304.995 -13304.995 312.03273 312.03273 68167.612 68167.612 994.22438 994.22438 Loop time of 267.176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.215 hours/ns, 3.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.8 | 266.8 | 266.8 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037514 | 0.037514 | 0.037514 | 0.0 | 0.01 Output | 0.00010005 | 0.00010005 | 0.00010005 | 0.0 | 0.00 Modify | 0.30208 | 0.30208 | 0.30208 | 0.0 | 0.11 Other | | 0.03941 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047.00 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215328.0 ave 215328 max 215328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215328 Ave neighs/atom = 53.832000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834766567487, Press = 5.50061602694266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13143.702 -13143.702 -13304.995 -13304.995 312.03273 312.03273 68167.612 68167.612 994.22438 994.22438 13000 -13145.638 -13145.638 -13303.695 -13303.695 305.77109 305.77109 68258.662 68258.662 -336.25022 -336.25022 Loop time of 269.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.321 ns/day, 74.727 hours/ns, 3.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.63 | 268.63 | 268.63 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 0.01 Output | 9.9131e-05 | 9.9131e-05 | 9.9131e-05 | 0.0 | 0.00 Modify | 0.30591 | 0.30591 | 0.30591 | 0.0 | 0.11 Other | | 0.03984 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215346.0 ave 215346 max 215346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215346 Ave neighs/atom = 53.836500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014128451759, Press = 1.59158280975462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13145.638 -13145.638 -13303.695 -13303.695 305.77109 305.77109 68258.662 68258.662 -336.25022 -336.25022 14000 -13144.676 -13144.676 -13308.639 -13308.639 317.19715 317.19715 68176.926 68176.926 321.95169 321.95169 Loop time of 265.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.857 hours/ns, 3.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.51 | 265.51 | 265.51 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.01 Output | 9.0709e-05 | 9.0709e-05 | 9.0709e-05 | 0.0 | 0.00 Modify | 0.30066 | 0.30066 | 0.30066 | 0.0 | 0.11 Other | | 0.03919 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215340.0 ave 215340 max 215340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215340 Ave neighs/atom = 53.835000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230242077666, Press = 5.71533442003374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13144.676 -13144.676 -13308.639 -13308.639 317.19715 317.19715 68176.926 68176.926 321.95169 321.95169 15000 -13141.729 -13141.729 -13303.273 -13303.273 312.51756 312.51756 68313.219 68313.219 -1107.3115 -1107.3115 Loop time of 269.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.977 hours/ns, 3.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.53 | 269.53 | 269.53 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 0.01 Output | 9.7947e-05 | 9.7947e-05 | 9.7947e-05 | 0.0 | 0.00 Modify | 0.30703 | 0.30703 | 0.30703 | 0.0 | 0.11 Other | | 0.04007 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111.00 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215394.0 ave 215394 max 215394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215394 Ave neighs/atom = 53.848500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184443002908, Press = -3.40368738233999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13141.729 -13141.729 -13303.273 -13303.273 312.51756 312.51756 68313.219 68313.219 -1107.3115 -1107.3115 16000 -13149.536 -13149.536 -13308.988 -13308.988 308.47098 308.47098 68181.392 68181.392 180.39214 180.39214 Loop time of 270.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 75.110 hours/ns, 3.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.01 | 270.01 | 270.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038205 | 0.038205 | 0.038205 | 0.0 | 0.01 Output | 0.00011136 | 0.00011136 | 0.00011136 | 0.0 | 0.00 Modify | 0.30636 | 0.30636 | 0.30636 | 0.0 | 0.11 Other | | 0.04076 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107.00 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215302.0 ave 215302 max 215302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215302 Ave neighs/atom = 53.825500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113831363287, Press = 5.14475399959496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13149.536 -13149.536 -13308.988 -13308.988 308.47098 308.47098 68181.392 68181.392 180.39214 180.39214 17000 -13143.323 -13143.323 -13305.651 -13305.651 314.03548 314.03548 68223.043 68223.043 77.75316 77.75316 Loop time of 269.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.946 hours/ns, 3.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.42 | 269.42 | 269.42 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038757 | 0.038757 | 0.038757 | 0.0 | 0.01 Output | 9.9204e-05 | 9.9204e-05 | 9.9204e-05 | 0.0 | 0.00 Modify | 0.30733 | 0.30733 | 0.30733 | 0.0 | 0.11 Other | | 0.04104 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215424.0 ave 215424 max 215424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215424 Ave neighs/atom = 53.856000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948841583968, Press = 1.61175248288257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13143.323 -13143.323 -13305.651 -13305.651 314.03548 314.03548 68223.043 68223.043 77.75316 77.75316 18000 -13151.231 -13151.231 -13308.103 -13308.103 303.47891 303.47891 68210.812 68210.812 -38.132246 -38.132246 Loop time of 270.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 75.111 hours/ns, 3.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.01 | 270.01 | 270.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038631 | 0.038631 | 0.038631 | 0.0 | 0.01 Output | 9.1318e-05 | 9.1318e-05 | 9.1318e-05 | 0.0 | 0.00 Modify | 0.30713 | 0.30713 | 0.30713 | 0.0 | 0.11 Other | | 0.04042 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215364.0 ave 215364 max 215364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215364 Ave neighs/atom = 53.841000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918290968918, Press = 2.13505021524474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13151.231 -13151.231 -13308.103 -13308.103 303.47891 303.47891 68210.812 68210.812 -38.132246 -38.132246 19000 -13143.907 -13143.907 -13305.816 -13305.816 313.22248 313.22248 68244.335 68244.335 -270.33456 -270.33456 Loop time of 265.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.777 hours/ns, 3.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.22 | 265.22 | 265.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037237 | 0.037237 | 0.037237 | 0.0 | 0.01 Output | 9.1023e-05 | 9.1023e-05 | 9.1023e-05 | 0.0 | 0.00 Modify | 0.29987 | 0.29987 | 0.29987 | 0.0 | 0.11 Other | | 0.03872 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215446.0 ave 215446 max 215446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215446 Ave neighs/atom = 53.861500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806409204027, Press = 1.65201819970662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13143.907 -13143.907 -13305.816 -13305.816 313.22248 313.22248 68244.335 68244.335 -270.33456 -270.33456 20000 -13148.25 -13148.25 -13306.046 -13306.046 305.26765 305.26765 68239.011 68239.011 -309.31338 -309.31338 Loop time of 270.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.254 hours/ns, 3.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.53 | 270.53 | 270.53 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 0.01 Output | 9.8206e-05 | 9.8206e-05 | 9.8206e-05 | 0.0 | 0.00 Modify | 0.30502 | 0.30502 | 0.30502 | 0.0 | 0.11 Other | | 0.03972 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215384.0 ave 215384 max 215384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215384 Ave neighs/atom = 53.846000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7514074666, Press = 2.01573340867842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13148.25 -13148.25 -13306.046 -13306.046 305.26765 305.26765 68239.011 68239.011 -309.31338 -309.31338 21000 -13140.106 -13140.106 -13301.978 -13301.978 313.15091 313.15091 68182.516 68182.516 1087.9699 1087.9699 Loop time of 271.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.290 hours/ns, 3.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.66 | 270.66 | 270.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038279 | 0.038279 | 0.038279 | 0.0 | 0.01 Output | 9.885e-05 | 9.885e-05 | 9.885e-05 | 0.0 | 0.00 Modify | 0.30438 | 0.30438 | 0.30438 | 0.0 | 0.11 Other | | 0.03862 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215342.0 ave 215342 max 215342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215342 Ave neighs/atom = 53.835500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.780190055008, Press = 1.07682291271605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13140.106 -13140.106 -13301.978 -13301.978 313.15091 313.15091 68182.516 68182.516 1087.9699 1087.9699 22000 -13146.84 -13146.84 -13304.453 -13304.453 304.91436 304.91436 68322.011 68322.011 -1558.3844 -1558.3844 Loop time of 263.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.185 hours/ns, 3.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.1 | 263.1 | 263.1 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037261 | 0.037261 | 0.037261 | 0.0 | 0.01 Output | 9.0756e-05 | 9.0756e-05 | 9.0756e-05 | 0.0 | 0.00 Modify | 0.2956 | 0.2956 | 0.2956 | 0.0 | 0.11 Other | | 0.03811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108.00 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215344.0 ave 215344 max 215344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215344 Ave neighs/atom = 53.836000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831371199846, Press = 2.00843957236951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13146.84 -13146.84 -13304.453 -13304.453 304.91436 304.91436 68322.011 68322.011 -1558.3844 -1558.3844 23000 -13143.001 -13143.001 -13306.719 -13306.719 316.72437 316.72437 68128.808 68128.808 1534.9078 1534.9078 Loop time of 264.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.366 hours/ns, 3.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.75 | 263.75 | 263.75 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03732 | 0.03732 | 0.03732 | 0.0 | 0.01 Output | 9.9165e-05 | 9.9165e-05 | 9.9165e-05 | 0.0 | 0.00 Modify | 0.29548 | 0.29548 | 0.29548 | 0.0 | 0.11 Other | | 0.03782 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4090.00 ave 4090 max 4090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215294.0 ave 215294 max 215294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215294 Ave neighs/atom = 53.823500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.783485297958, Press = 1.21097460280883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13143.001 -13143.001 -13306.719 -13306.719 316.72437 316.72437 68128.808 68128.808 1534.9078 1534.9078 24000 -13150.173 -13150.173 -13310.348 -13310.348 309.87008 309.87008 68258.557 68258.557 -1052.3965 -1052.3965 Loop time of 261.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.660 hours/ns, 3.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.21 | 261.21 | 261.21 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037059 | 0.037059 | 0.037059 | 0.0 | 0.01 Output | 9.3888e-05 | 9.3888e-05 | 9.3888e-05 | 0.0 | 0.00 Modify | 0.29276 | 0.29276 | 0.29276 | 0.0 | 0.11 Other | | 0.03767 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215376.0 ave 215376 max 215376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215376 Ave neighs/atom = 53.844000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737549350676, Press = 1.109656968655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13150.173 -13150.173 -13310.348 -13310.348 309.87008 309.87008 68258.557 68258.557 -1052.3965 -1052.3965 25000 -13141.813 -13141.813 -13304.706 -13304.706 315.12787 315.12787 68200.439 68200.439 414.81861 414.81861 Loop time of 259.188 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 71.997 hours/ns, 3.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.82 | 258.82 | 258.82 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036447 | 0.036447 | 0.036447 | 0.0 | 0.01 Output | 9.2602e-05 | 9.2602e-05 | 9.2602e-05 | 0.0 | 0.00 Modify | 0.28959 | 0.28959 | 0.28959 | 0.0 | 0.11 Other | | 0.03677 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4079.00 ave 4079 max 4079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215368.0 ave 215368 max 215368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215368 Ave neighs/atom = 53.842000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.682573677202, Press = 1.87751812021064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13188.753 -13188.753 -13331.225 -13331.225 275.62213 275.62213 67941.101 67941.101 1451.8879 1451.8879 26000 -13185.236 -13185.236 -13328.048 -13328.048 276.28018 276.28018 68004.96 68004.96 676.13397 676.13397 Loop time of 263.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.104 hours/ns, 3.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.82 | 262.82 | 262.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 0.01 Output | 9.9205e-05 | 9.9205e-05 | 9.9205e-05 | 0.0 | 0.00 Modify | 0.28643 | 0.28643 | 0.28643 | 0.0 | 0.11 Other | | 0.03214 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4086.00 ave 4086 max 4086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215710.0 ave 215710 max 215710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215710 Ave neighs/atom = 53.927500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711140324768, Press = 2.29766718280697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13185.236 -13185.236 -13328.048 -13328.048 276.28018 276.28018 68004.96 68004.96 676.13397 676.13397 27000 -13188.565 -13188.565 -13330.723 -13330.723 275.0148 275.0148 68009.884 68009.884 225.72647 225.72647 Loop time of 263.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.213 hours/ns, 3.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.21 | 263.21 | 263.21 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036824 | 0.036824 | 0.036824 | 0.0 | 0.01 Output | 9.2527e-05 | 9.2527e-05 | 9.2527e-05 | 0.0 | 0.00 Modify | 0.28498 | 0.28498 | 0.28498 | 0.0 | 0.11 Other | | 0.03194 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215672.0 ave 215672 max 215672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215672 Ave neighs/atom = 53.918000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.744897673065, Press = 2.52157614060389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13188.565 -13188.565 -13330.723 -13330.723 275.0148 275.0148 68009.884 68009.884 225.72647 225.72647 28000 -13187.703 -13187.703 -13328.841 -13328.841 273.04082 273.04082 68009.856 68009.856 370.27576 370.27576 Loop time of 262.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.882 hours/ns, 3.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.03 | 262.03 | 262.03 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036786 | 0.036786 | 0.036786 | 0.0 | 0.01 Output | 9.7921e-05 | 9.7921e-05 | 9.7921e-05 | 0.0 | 0.00 Modify | 0.28232 | 0.28232 | 0.28232 | 0.0 | 0.11 Other | | 0.03189 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100.00 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215614.0 ave 215614 max 215614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215614 Ave neighs/atom = 53.903500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844881200262, Press = 2.32974440932749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13187.703 -13187.703 -13328.841 -13328.841 273.04082 273.04082 68009.856 68009.856 370.27576 370.27576 29000 -13187.602 -13187.602 -13330.368 -13330.368 276.19064 276.19064 67982.867 67982.867 659.6675 659.6675 Loop time of 260.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.477 hours/ns, 3.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.57 | 260.57 | 260.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.01 Output | 9.7315e-05 | 9.7315e-05 | 9.7315e-05 | 0.0 | 0.00 Modify | 0.28104 | 0.28104 | 0.28104 | 0.0 | 0.11 Other | | 0.03195 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109.00 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215660.0 ave 215660 max 215660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215660 Ave neighs/atom = 53.915000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902157916706, Press = 3.20224367449115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13187.602 -13187.602 -13330.368 -13330.368 276.19064 276.19064 67982.867 67982.867 659.6675 659.6675 30000 -13189.919 -13189.919 -13328.972 -13328.972 269.00769 269.00769 67991.763 67991.763 720.7248 720.7248 Loop time of 260.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.488 hours/ns, 3.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.61 | 260.61 | 260.61 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036528 | 0.036528 | 0.036528 | 0.0 | 0.01 Output | 9.8667e-05 | 9.8667e-05 | 9.8667e-05 | 0.0 | 0.00 Modify | 0.28039 | 0.28039 | 0.28039 | 0.0 | 0.11 Other | | 0.03143 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215716.0 ave 215716 max 215716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215716 Ave neighs/atom = 53.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917680267581, Press = 2.01680195017763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13189.919 -13189.919 -13328.972 -13328.972 269.00769 269.00769 67991.763 67991.763 720.7248 720.7248 31000 -13183.859 -13183.859 -13325.808 -13325.808 274.61099 274.61099 68020.903 68020.903 582.95577 582.95577 Loop time of 260.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.449 hours/ns, 3.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.47 | 260.47 | 260.47 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036816 | 0.036816 | 0.036816 | 0.0 | 0.01 Output | 9.9159e-05 | 9.9159e-05 | 9.9159e-05 | 0.0 | 0.00 Modify | 0.28116 | 0.28116 | 0.28116 | 0.0 | 0.11 Other | | 0.03168 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114.00 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215684.0 ave 215684 max 215684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215684 Ave neighs/atom = 53.921000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.981138587284, Press = 1.57350337447832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13183.859 -13183.859 -13325.808 -13325.808 274.61099 274.61099 68020.903 68020.903 582.95577 582.95577 32000 -13187.897 -13187.897 -13326.09 -13326.09 267.34329 267.34329 68057.023 68057.023 136.71814 136.71814 Loop time of 260.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.407 hours/ns, 3.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.31 | 260.31 | 260.31 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 0.01 Output | 0.00010522 | 0.00010522 | 0.00010522 | 0.0 | 0.00 Modify | 0.28134 | 0.28134 | 0.28134 | 0.0 | 0.11 Other | | 0.03134 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112.00 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215608.0 ave 215608 max 215608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215608 Ave neighs/atom = 53.902000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000934823696, Press = 1.2040777079188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13187.897 -13187.897 -13326.09 -13326.09 267.34329 267.34329 68057.023 68057.023 136.71814 136.71814 33000 -13186.09 -13186.09 -13326.908 -13326.908 272.42094 272.42094 68060.085 68060.085 -49.566341 -49.566341 Loop time of 261.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.537 hours/ns, 3.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.78 | 260.78 | 260.78 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036608 | 0.036608 | 0.036608 | 0.0 | 0.01 Output | 0.00010103 | 0.00010103 | 0.00010103 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 0.11 Other | | 0.03193 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106.00 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215636.0 ave 215636 max 215636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215636 Ave neighs/atom = 53.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964686713158, Press = 1.33574563338633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13186.09 -13186.09 -13326.908 -13326.908 272.42094 272.42094 68060.085 68060.085 -49.566341 -49.566341 34000 -13192.767 -13192.767 -13332.373 -13332.373 270.07759 270.07759 68071.752 68071.752 -959.01316 -959.01316 Loop time of 261.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.669 hours/ns, 3.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.26 | 261.26 | 261.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036792 | 0.036792 | 0.036792 | 0.0 | 0.01 Output | 9.8684e-05 | 9.8684e-05 | 9.8684e-05 | 0.0 | 0.00 Modify | 0.28176 | 0.28176 | 0.28176 | 0.0 | 0.11 Other | | 0.03176 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215628.0 ave 215628 max 215628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215628 Ave neighs/atom = 53.907000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937193963329, Press = 1.44592753132386 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13192.767 -13192.767 -13332.373 -13332.373 270.07759 270.07759 68071.752 68071.752 -959.01316 -959.01316 35000 -13186.487 -13186.487 -13327.441 -13327.441 272.68564 272.68564 68129.432 68129.432 -1051.8314 -1051.8314 Loop time of 261.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.669 hours/ns, 3.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.25 | 261.25 | 261.25 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036837 | 0.036837 | 0.036837 | 0.0 | 0.01 Output | 9.5068e-05 | 9.5068e-05 | 9.5068e-05 | 0.0 | 0.00 Modify | 0.28485 | 0.28485 | 0.28485 | 0.0 | 0.11 Other | | 0.03236 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215694.0 ave 215694 max 215694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215694 Ave neighs/atom = 53.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890773735641, Press = 1.79019869026754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13186.487 -13186.487 -13327.441 -13327.441 272.68564 272.68564 68129.432 68129.432 -1051.8314 -1051.8314 36000 -13190.462 -13190.462 -13331.621 -13331.621 273.0816 273.0816 68049.753 68049.753 -456.22653 -456.22653 Loop time of 260.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.399 hours/ns, 3.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.28 | 260.28 | 260.28 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037154 | 0.037154 | 0.037154 | 0.0 | 0.01 Output | 0.00010496 | 0.00010496 | 0.00010496 | 0.0 | 0.00 Modify | 0.28205 | 0.28205 | 0.28205 | 0.0 | 0.11 Other | | 0.03188 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215616.0 ave 215616 max 215616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215616 Ave neighs/atom = 53.904000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867147032199, Press = 2.47306962123569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13190.462 -13190.462 -13331.621 -13331.621 273.0816 273.0816 68049.753 68049.753 -456.22653 -456.22653 37000 -13188.869 -13188.869 -13328.951 -13328.951 270.99832 270.99832 68050.54 68050.54 -249.41503 -249.41503 Loop time of 260.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.293 hours/ns, 3.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.91 | 259.91 | 259.91 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03656 | 0.03656 | 0.03656 | 0.0 | 0.01 Output | 9.9037e-05 | 9.9037e-05 | 9.9037e-05 | 0.0 | 0.00 Modify | 0.28099 | 0.28099 | 0.28099 | 0.0 | 0.11 Other | | 0.03144 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153.00 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215666.0 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 53.916500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913470241809, Press = 1.63784447040751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13188.869 -13188.869 -13328.951 -13328.951 270.99832 270.99832 68050.54 68050.54 -249.41503 -249.41503 38000 -13182.839 -13182.839 -13325.332 -13325.332 275.66259 275.66259 68051.444 68051.444 304.0229 304.0229 Loop time of 259.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.216 hours/ns, 3.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.63 | 259.63 | 259.63 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 0.01 Output | 0.00010935 | 0.00010935 | 0.00010935 | 0.0 | 0.00 Modify | 0.28034 | 0.28034 | 0.28034 | 0.0 | 0.11 Other | | 0.03188 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4180.00 ave 4180 max 4180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215618.0 ave 215618 max 215618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215618 Ave neighs/atom = 53.904500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.949067920504, Press = 1.72847949850762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13182.839 -13182.839 -13325.332 -13325.332 275.66259 275.66259 68051.444 68051.444 304.0229 304.0229 39000 -13188.932 -13188.932 -13329.375 -13329.375 271.69661 271.69661 67987.299 67987.299 815.79872 815.79872 Loop time of 260.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.371 hours/ns, 3.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.19 | 260.19 | 260.19 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036776 | 0.036776 | 0.036776 | 0.0 | 0.01 Output | 9.9693e-05 | 9.9693e-05 | 9.9693e-05 | 0.0 | 0.00 Modify | 0.28136 | 0.28136 | 0.28136 | 0.0 | 0.11 Other | | 0.03189 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215566.0 ave 215566 max 215566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215566 Ave neighs/atom = 53.891500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.998472614672, Press = 1.32028334133393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13188.932 -13188.932 -13329.375 -13329.375 271.69661 271.69661 67987.299 67987.299 815.79872 815.79872 40000 -13180.714 -13180.714 -13327.082 -13327.082 283.15787 283.15787 68017.07 68017.07 576.25119 576.25119 Loop time of 261.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.570 hours/ns, 3.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.9 | 260.9 | 260.9 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 0.01 Output | 0.0002297 | 0.0002297 | 0.0002297 | 0.0 | 0.00 Modify | 0.282 | 0.282 | 0.282 | 0.0 | 0.11 Other | | 0.03195 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153.00 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215664.0 ave 215664 max 215664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215664 Ave neighs/atom = 53.916000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043375134308, Press = 1.16023971455306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13180.714 -13180.714 -13327.082 -13327.082 283.15787 283.15787 68017.07 68017.07 576.25119 576.25119 41000 -13187.871 -13187.871 -13330.423 -13330.423 275.77715 275.77715 67992.18 67992.18 721.63678 721.63678 Loop time of 262.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 73.034 hours/ns, 3.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.57 | 262.57 | 262.57 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036982 | 0.036982 | 0.036982 | 0.0 | 0.01 Output | 9.9066e-05 | 9.9066e-05 | 9.9066e-05 | 0.0 | 0.00 Modify | 0.28739 | 0.28739 | 0.28739 | 0.0 | 0.11 Other | | 0.03333 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4097.00 ave 4097 max 4097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215602.0 ave 215602 max 215602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215602 Ave neighs/atom = 53.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049763762552, Press = 1.36130391119654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13187.871 -13187.871 -13330.423 -13330.423 275.77715 275.77715 67992.18 67992.18 721.63678 721.63678 42000 -13191.587 -13191.587 -13329.77 -13329.77 267.32546 267.32546 67943.003 67943.003 1555.7072 1555.7072 Loop time of 258.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.696 hours/ns, 3.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.76 | 257.76 | 257.76 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036621 | 0.036621 | 0.036621 | 0.0 | 0.01 Output | 9.8118e-05 | 9.8118e-05 | 9.8118e-05 | 0.0 | 0.00 Modify | 0.27804 | 0.27804 | 0.27804 | 0.0 | 0.11 Other | | 0.03158 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158.00 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215680.0 ave 215680 max 215680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215680 Ave neighs/atom = 53.920000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035582519878, Press = 2.21300250256593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13191.587 -13191.587 -13329.77 -13329.77 267.32546 267.32546 67943.003 67943.003 1555.7072 1555.7072 43000 -13186.675 -13186.675 -13330.021 -13330.021 277.31301 277.31301 67953 67953 1256.1416 1256.1416 Loop time of 258.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.783 hours/ns, 3.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.07 | 258.07 | 258.07 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 0.01 Output | 0.00010309 | 0.00010309 | 0.00010309 | 0.0 | 0.00 Modify | 0.28038 | 0.28038 | 0.28038 | 0.0 | 0.11 Other | | 0.03295 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215658.0 ave 215658 max 215658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215658 Ave neighs/atom = 53.914500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000223301409, Press = 1.10872658213662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13186.675 -13186.675 -13330.021 -13330.021 277.31301 277.31301 67953 67953 1256.1416 1256.1416 44000 -13191.824 -13191.824 -13331.203 -13331.203 269.63868 269.63868 67991.845 67991.845 522.41406 522.41406 Loop time of 258.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.738 hours/ns, 3.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.91 | 257.91 | 257.91 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 0.01 Output | 0.00017379 | 0.00017379 | 0.00017379 | 0.0 | 0.00 Modify | 0.27937 | 0.27937 | 0.27937 | 0.0 | 0.11 Other | | 0.03213 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215662.0 ave 215662 max 215662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215662 Ave neighs/atom = 53.915500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976161179564, Press = 0.299471367821069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13191.824 -13191.824 -13331.203 -13331.203 269.63868 269.63868 67991.845 67991.845 522.41406 522.41406 45000 -13187.477 -13187.477 -13329.772 -13329.772 275.27821 275.27821 68012.741 68012.741 437.7301 437.7301 Loop time of 258.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.762 hours/ns, 3.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.99 | 257.99 | 257.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 0.01 Output | 0.00010254 | 0.00010254 | 0.00010254 | 0.0 | 0.00 Modify | 0.27935 | 0.27935 | 0.27935 | 0.0 | 0.11 Other | | 0.03198 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4087.00 ave 4087 max 4087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215658.0 ave 215658 max 215658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215658 Ave neighs/atom = 53.914500 Neighbor list builds = 0 Dangerous builds = 0 68038.2254089825 LAMMPS calculation completed