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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.024436 33.024436 33.024436) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36016.8901176252 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_072689718616_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14853.917 -14853.917 -14940 -14940 333.15 333.15 36016.89 36016.89 2552.9005 2552.9005 1000 -14765.449 -14765.449 -14857.768 -14857.768 357.28264 357.28264 36262.533 36262.533 -2681.6746 -2681.6746 Loop time of 119.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.209 hours/ns, 8.364 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 | 119.06 | 119.06 | 119.06 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076683 | 0.076683 | 0.076683 | 0.0 | 0.06 Output | 0.0001974 | 0.0001974 | 0.0001974 | 0.0 | 0.00 Modify | 0.3582 | 0.3582 | 0.3582 | 0.0 | 0.30 Other | | 0.05755 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 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: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14765.449 -14765.449 -14857.768 -14857.768 357.28264 357.28264 36262.533 36262.533 -2681.6746 -2681.6746 2000 -14764.014 -14764.014 -14846.501 -14846.501 319.23258 319.23258 36206.218 36206.218 1109.4903 1109.4903 Loop time of 133.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.144 hours/ns, 7.478 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 | 133.21 | 133.21 | 133.21 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084573 | 0.084573 | 0.084573 | 0.0 | 0.06 Output | 0.00025761 | 0.00025761 | 0.00025761 | 0.0 | 0.00 Modify | 0.36539 | 0.36539 | 0.36539 | 0.0 | 0.27 Other | | 0.06039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 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: 120834.0 ave 120834 max 120834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120834 Ave neighs/atom = 60.417000 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14764.014 -14764.014 -14846.501 -14846.501 319.23258 319.23258 36206.218 36206.218 1109.4903 1109.4903 3000 -14767.699 -14767.699 -14853.968 -14853.968 333.87071 333.87071 36212.187 36212.187 87.687827 87.687827 Loop time of 132.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.794 hours/ns, 7.550 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 | 131.95 | 131.95 | 131.95 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084457 | 0.084457 | 0.084457 | 0.0 | 0.06 Output | 0.00019077 | 0.00019077 | 0.00019077 | 0.0 | 0.00 Modify | 0.36356 | 0.36356 | 0.36356 | 0.0 | 0.27 Other | | 0.05958 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356.00 ave 3356 max 3356 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: 121016.0 ave 121016 max 121016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121016 Ave neighs/atom = 60.508000 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14767.699 -14767.699 -14853.968 -14853.968 333.87071 333.87071 36212.187 36212.187 87.687827 87.687827 4000 -14763.233 -14763.233 -14850.115 -14850.115 336.24357 336.24357 36251.462 36251.462 -1517.4675 -1517.4675 Loop time of 132.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.909 hours/ns, 7.526 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 | 132.36 | 132.36 | 132.36 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08435 | 0.08435 | 0.08435 | 0.0 | 0.06 Output | 0.0002257 | 0.0002257 | 0.0002257 | 0.0 | 0.00 Modify | 0.36615 | 0.36615 | 0.36615 | 0.0 | 0.28 Other | | 0.05974 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350.00 ave 3350 max 3350 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: 121018.0 ave 121018 max 121018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121018 Ave neighs/atom = 60.509000 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14763.233 -14763.233 -14850.115 -14850.115 336.24357 336.24357 36251.462 36251.462 -1517.4675 -1517.4675 5000 -14767.444 -14767.444 -14852.686 -14852.686 329.89588 329.89588 36188.689 36188.689 1417.539 1417.539 Loop time of 133.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.026 hours/ns, 7.502 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 | 132.78 | 132.78 | 132.78 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085291 | 0.085291 | 0.085291 | 0.0 | 0.06 Output | 0.00015516 | 0.00015516 | 0.00015516 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 0.28 Other | | 0.05975 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354.00 ave 3354 max 3354 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: 120860.0 ave 120860 max 120860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120860 Ave neighs/atom = 60.430000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 328.119054334058, Press = -374.494233649321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14767.444 -14767.444 -14852.686 -14852.686 329.89588 329.89588 36188.689 36188.689 1417.539 1417.539 6000 -14764.41 -14764.41 -14849.582 -14849.582 329.62516 329.62516 36235.514 36235.514 -794.48712 -794.48712 Loop time of 131.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.454 hours/ns, 7.620 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 | 130.71 | 130.71 | 130.71 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08426 | 0.08426 | 0.08426 | 0.0 | 0.06 Output | 0.0002062 | 0.0002062 | 0.0002062 | 0.0 | 0.00 Modify | 0.38044 | 0.38044 | 0.38044 | 0.0 | 0.29 Other | | 0.05935 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 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: 121056.0 ave 121056 max 121056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121056 Ave neighs/atom = 60.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.644340662626, Press = -25.3893779779842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14764.41 -14764.41 -14849.582 -14849.582 329.62516 329.62516 36235.514 36235.514 -794.48712 -794.48712 7000 -14766.085 -14766.085 -14852.709 -14852.709 335.24594 335.24594 36222.805 36222.805 -274.34085 -274.34085 Loop time of 133.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.958 hours/ns, 7.516 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 | 132.52 | 132.52 | 132.52 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085015 | 0.085015 | 0.085015 | 0.0 | 0.06 Output | 0.00018805 | 0.00018805 | 0.00018805 | 0.0 | 0.00 Modify | 0.38733 | 0.38733 | 0.38733 | 0.0 | 0.29 Other | | 0.05975 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 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: 120952.0 ave 120952 max 120952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120952 Ave neighs/atom = 60.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.131635195815, Press = -11.8750846311685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14766.085 -14766.085 -14852.709 -14852.709 335.24594 335.24594 36222.805 36222.805 -274.34085 -274.34085 8000 -14767.531 -14767.531 -14853.667 -14853.667 333.35866 333.35866 36211.513 36211.513 205.56449 205.56449 Loop time of 131.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.593 hours/ns, 7.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.21 | 131.21 | 131.21 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084721 | 0.084721 | 0.084721 | 0.0 | 0.06 Output | 0.00019618 | 0.00019618 | 0.00019618 | 0.0 | 0.00 Modify | 0.3837 | 0.3837 | 0.3837 | 0.0 | 0.29 Other | | 0.05942 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373.00 ave 3373 max 3373 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: 120998.0 ave 120998 max 120998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120998 Ave neighs/atom = 60.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.351644970009, Press = -9.09629514747175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14767.531 -14767.531 -14853.667 -14853.667 333.35866 333.35866 36211.513 36211.513 205.56449 205.56449 9000 -14763.212 -14763.212 -14851.633 -14851.633 342.19612 342.19612 36229.343 36229.343 -558.7668 -558.7668 Loop time of 128.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.778 hours/ns, 7.764 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 | 128.29 | 128.29 | 128.29 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085338 | 0.085338 | 0.085338 | 0.0 | 0.07 Output | 0.00018772 | 0.00018772 | 0.00018772 | 0.0 | 0.00 Modify | 0.36881 | 0.36881 | 0.36881 | 0.0 | 0.29 Other | | 0.0589 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441.00 ave 3441 max 3441 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: 121100.0 ave 121100 max 121100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121100 Ave neighs/atom = 60.550000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.451149650094, Press = -9.7053842905711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14763.212 -14763.212 -14851.633 -14851.633 342.19612 342.19612 36229.343 36229.343 -558.7668 -558.7668 10000 -14764.143 -14764.143 -14852.664 -14852.664 342.58558 342.58558 36226.08 36226.08 -373.32031 -373.32031 Loop time of 131.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.489 hours/ns, 7.613 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 | 130.84 | 130.84 | 130.84 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085186 | 0.085186 | 0.085186 | 0.0 | 0.06 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.37893 | 0.37893 | 0.37893 | 0.0 | 0.29 Other | | 0.05886 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383.00 ave 3383 max 3383 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: 121014.0 ave 121014 max 121014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121014 Ave neighs/atom = 60.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.976298243227, Press = -6.25219294501757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14764.143 -14764.143 -14852.664 -14852.664 342.58558 342.58558 36226.08 36226.08 -373.32031 -373.32031 11000 -14768.543 -14768.543 -14854.529 -14854.529 332.77245 332.77245 36205.615 36205.615 463.3537 463.3537 Loop time of 129.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.103 hours/ns, 7.694 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 | 129.46 | 129.46 | 129.46 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082989 | 0.082989 | 0.082989 | 0.0 | 0.06 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.37072 | 0.37072 | 0.37072 | 0.0 | 0.29 Other | | 0.05813 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297.00 ave 3297 max 3297 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: 120956.0 ave 120956 max 120956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120956 Ave neighs/atom = 60.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519603276261, Press = -3.13479397120617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14768.543 -14768.543 -14854.529 -14854.529 332.77245 332.77245 36205.615 36205.615 463.3537 463.3537 12000 -14764.093 -14764.093 -14852.214 -14852.214 341.03489 341.03489 36231.301 36231.301 -694.54673 -694.54673 Loop time of 130.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.225 hours/ns, 7.668 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 | 129.89 | 129.89 | 129.89 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083398 | 0.083398 | 0.083398 | 0.0 | 0.06 Output | 0.00015251 | 0.00015251 | 0.00015251 | 0.0 | 0.00 Modify | 0.37472 | 0.37472 | 0.37472 | 0.0 | 0.29 Other | | 0.0593 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332.00 ave 3332 max 3332 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: 120958.0 ave 120958 max 120958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120958 Ave neighs/atom = 60.479000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.340460190259, Press = -6.94744189706594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14764.093 -14764.093 -14852.214 -14852.214 341.03489 341.03489 36231.301 36231.301 -694.54673 -694.54673 13000 -14769.822 -14769.822 -14854.677 -14854.677 328.39591 328.39591 36214.392 36214.392 -10.953347 -10.953347 Loop time of 131.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.455 hours/ns, 7.620 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 | 130.71 | 130.71 | 130.71 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084691 | 0.084691 | 0.084691 | 0.0 | 0.06 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.29 Other | | 0.0593 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360.00 ave 3360 max 3360 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: 120920.0 ave 120920 max 120920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120920 Ave neighs/atom = 60.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.16114638848, Press = -1.35971495103527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14769.822 -14769.822 -14854.677 -14854.677 328.39591 328.39591 36214.392 36214.392 -10.953347 -10.953347 14000 -14764.602 -14764.602 -14849.698 -14849.698 329.33227 329.33227 36209.879 36209.879 715.66245 715.66245 Loop time of 129.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.880 hours/ns, 7.742 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 | 128.65 | 128.65 | 128.65 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084784 | 0.084784 | 0.084784 | 0.0 | 0.07 Output | 0.00015315 | 0.00015315 | 0.00015315 | 0.0 | 0.00 Modify | 0.37258 | 0.37258 | 0.37258 | 0.0 | 0.29 Other | | 0.05873 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366.00 ave 3366 max 3366 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: 120934.0 ave 120934 max 120934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120934 Ave neighs/atom = 60.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.156414827841, Press = -6.35972519978727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14764.602 -14764.602 -14849.698 -14849.698 329.33227 329.33227 36209.879 36209.879 715.66245 715.66245 15000 -14767.793 -14767.793 -14851.591 -14851.591 324.30714 324.30714 36254.301 36254.301 -1933.0595 -1933.0595 Loop time of 129.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.086 hours/ns, 7.698 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 | 129.39 | 129.39 | 129.39 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084393 | 0.084393 | 0.084393 | 0.0 | 0.06 Output | 0.00041417 | 0.00041417 | 0.00041417 | 0.0 | 0.00 Modify | 0.37393 | 0.37393 | 0.37393 | 0.0 | 0.29 Other | | 0.05925 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 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: 121002.0 ave 121002 max 121002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121002 Ave neighs/atom = 60.501000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.203112312361, Press = -0.556456430984263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14767.793 -14767.793 -14851.591 -14851.591 324.30714 324.30714 36254.301 36254.301 -1933.0595 -1933.0595 16000 -14761.049 -14761.049 -14851.068 -14851.068 348.38232 348.38232 36165.177 36165.177 3013.3369 3013.3369 Loop time of 129.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.870 hours/ns, 7.744 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 | 128.61 | 128.61 | 128.61 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082943 | 0.082943 | 0.082943 | 0.0 | 0.06 Output | 0.00019225 | 0.00019225 | 0.00019225 | 0.0 | 0.00 Modify | 0.37377 | 0.37377 | 0.37377 | 0.0 | 0.29 Other | | 0.05907 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328.00 ave 3328 max 3328 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: 120830.0 ave 120830 max 120830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120830 Ave neighs/atom = 60.415000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.437267134857, Press = -3.40718155005533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14761.049 -14761.049 -14851.068 -14851.068 348.38232 348.38232 36165.177 36165.177 3013.3369 3013.3369 17000 -14767.546 -14767.546 -14853.112 -14853.112 331.14785 331.14785 36256.121 36256.121 -2088.0457 -2088.0457 Loop time of 130.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.200 hours/ns, 7.674 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 | 129.8 | 129.8 | 129.8 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083698 | 0.083698 | 0.083698 | 0.0 | 0.06 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.37596 | 0.37596 | 0.37596 | 0.0 | 0.29 Other | | 0.05906 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 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: 121150.0 ave 121150 max 121150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121150 Ave neighs/atom = 60.575000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629789748149, Press = -4.03251343511605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14767.546 -14767.546 -14853.112 -14853.112 331.14785 331.14785 36256.121 36256.121 -2088.0457 -2088.0457 18000 -14766.531 -14766.531 -14850.493 -14850.493 324.93965 324.93965 36213.964 36213.964 402.77582 402.77582 Loop time of 130.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.185 hours/ns, 7.677 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 | 129.75 | 129.75 | 129.75 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082871 | 0.082871 | 0.082871 | 0.0 | 0.06 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.37291 | 0.37291 | 0.37291 | 0.0 | 0.29 Other | | 0.05843 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326.00 ave 3326 max 3326 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: 120878.0 ave 120878 max 120878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120878 Ave neighs/atom = 60.439000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759976673404, Press = -1.63282964111306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14766.531 -14766.531 -14850.493 -14850.493 324.93965 324.93965 36213.964 36213.964 402.77582 402.77582 19000 -14769.018 -14769.018 -14851.201 -14851.201 318.05671 318.05671 36212.998 36212.998 338.03229 338.03229 Loop time of 130.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.160 hours/ns, 7.682 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 | 129.66 | 129.66 | 129.66 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083164 | 0.083164 | 0.083164 | 0.0 | 0.06 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.37566 | 0.37566 | 0.37566 | 0.0 | 0.29 Other | | 0.05867 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328.00 ave 3328 max 3328 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: 121030.0 ave 121030 max 121030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121030 Ave neighs/atom = 60.515000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.61883538528, Press = -3.71536051386445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14769.018 -14769.018 -14851.201 -14851.201 318.05671 318.05671 36212.998 36212.998 338.03229 338.03229 20000 -14765.474 -14765.474 -14852.489 -14852.489 336.7571 336.7571 36232.726 36232.726 -747.69471 -747.69471 Loop time of 129.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.086 hours/ns, 7.698 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 | 129.4 | 129.4 | 129.4 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083362 | 0.083362 | 0.083362 | 0.0 | 0.06 Output | 0.0001534 | 0.0001534 | 0.0001534 | 0.0 | 0.00 Modify | 0.37115 | 0.37115 | 0.37115 | 0.0 | 0.29 Other | | 0.05865 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381.00 ave 3381 max 3381 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: 120952.0 ave 120952 max 120952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120952 Ave neighs/atom = 60.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.560294791924, Press = -1.23901465819967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14765.474 -14765.474 -14852.489 -14852.489 336.7571 336.7571 36232.726 36232.726 -747.69471 -747.69471 21000 -14763.726 -14763.726 -14850.461 -14850.461 335.67605 335.67605 36181.738 36181.738 2175.7899 2175.7899 Loop time of 130.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.347 hours/ns, 7.642 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 | 130.33 | 130.33 | 130.33 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08416 | 0.08416 | 0.08416 | 0.0 | 0.06 Output | 0.00019798 | 0.00019798 | 0.00019798 | 0.0 | 0.00 Modify | 0.37754 | 0.37754 | 0.37754 | 0.0 | 0.29 Other | | 0.05909 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388.00 ave 3388 max 3388 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: 120920.0 ave 120920 max 120920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120920 Ave neighs/atom = 60.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.452518778526, Press = -2.49289874091367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14763.726 -14763.726 -14850.461 -14850.461 335.67605 335.67605 36181.738 36181.738 2175.7899 2175.7899 22000 -14766.429 -14766.429 -14853.324 -14853.324 336.29304 336.29304 36272.945 36272.945 -2923.5309 -2923.5309 Loop time of 129.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 36.000 hours/ns, 7.716 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 | 129.08 | 129.08 | 129.08 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08441 | 0.08441 | 0.08441 | 0.0 | 0.07 Output | 0.00018913 | 0.00018913 | 0.00018913 | 0.0 | 0.00 Modify | 0.37281 | 0.37281 | 0.37281 | 0.0 | 0.29 Other | | 0.05899 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409.00 ave 3409 max 3409 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: 121072.0 ave 121072 max 121072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121072 Ave neighs/atom = 60.536000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.522257750236, Press = -3.59998082287241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14766.429 -14766.429 -14853.324 -14853.324 336.29304 336.29304 36272.945 36272.945 -2923.5309 -2923.5309 23000 -14763.085 -14763.085 -14851.414 -14851.414 341.84533 341.84533 36195.604 36195.604 1381.2256 1381.2256 Loop time of 131.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.623 hours/ns, 7.585 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 | 131.31 | 131.31 | 131.31 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084985 | 0.084985 | 0.084985 | 0.0 | 0.06 Output | 0.00015482 | 0.00015482 | 0.00015482 | 0.0 | 0.00 Modify | 0.38763 | 0.38763 | 0.38763 | 0.0 | 0.29 Other | | 0.05988 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316.00 ave 3316 max 3316 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: 120784.0 ave 120784 max 120784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120784 Ave neighs/atom = 60.392000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.602730480224, Press = 0.779079721566285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14763.085 -14763.085 -14851.414 -14851.414 341.84533 341.84533 36195.604 36195.604 1381.2256 1381.2256 24000 -14765.809 -14765.809 -14850.648 -14850.648 328.33463 328.33463 36220.089 36220.089 48.67626 48.67626 Loop time of 132.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.765 hours/ns, 7.556 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 | 131.83 | 131.83 | 131.83 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084536 | 0.084536 | 0.084536 | 0.0 | 0.06 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.38316 | 0.38316 | 0.38316 | 0.0 | 0.29 Other | | 0.05935 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322.00 ave 3322 max 3322 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: 121046.0 ave 121046 max 121046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121046 Ave neighs/atom = 60.523000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.566138486676, Press = -3.45329467129845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14765.809 -14765.809 -14850.648 -14850.648 328.33463 328.33463 36220.089 36220.089 48.67626 48.67626 25000 -14770.195 -14770.195 -14855.191 -14855.191 328.94596 328.94596 36220.754 36220.754 -452.15025 -452.15025 Loop time of 131.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.664 hours/ns, 7.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.47 | 131.47 | 131.47 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082707 | 0.082707 | 0.082707 | 0.0 | 0.06 Output | 0.00015598 | 0.00015598 | 0.00015598 | 0.0 | 0.00 Modify | 0.37949 | 0.37949 | 0.37949 | 0.0 | 0.29 Other | | 0.05905 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291.00 ave 3291 max 3291 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: 120976.0 ave 120976 max 120976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120976 Ave neighs/atom = 60.488000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.540248375229, Press = -1.21148268653514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14770.195 -14770.195 -14855.191 -14855.191 328.94596 328.94596 36220.754 36220.754 -452.15025 -452.15025 26000 -14763.597 -14763.597 -14850.673 -14850.673 336.99313 336.99313 36220.501 36220.501 80.450501 80.450501 Loop time of 131.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.522 hours/ns, 7.606 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 | 130.96 | 130.96 | 130.96 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084859 | 0.084859 | 0.084859 | 0.0 | 0.06 Output | 0.00015582 | 0.00015582 | 0.00015582 | 0.0 | 0.00 Modify | 0.37665 | 0.37665 | 0.37665 | 0.0 | 0.29 Other | | 0.05996 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383.00 ave 3383 max 3383 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: 120902.0 ave 120902 max 120902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120902 Ave neighs/atom = 60.451000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.460094937602, Press = -2.11115721350345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14763.597 -14763.597 -14850.673 -14850.673 336.99313 336.99313 36220.501 36220.501 80.450501 80.450501 27000 -14765.063 -14765.063 -14850.714 -14850.714 331.47792 331.47792 36231.589 36231.589 -518.23051 -518.23051 Loop time of 131.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.404 hours/ns, 7.630 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 | 130.53 | 130.53 | 130.53 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085547 | 0.085547 | 0.085547 | 0.0 | 0.07 Output | 0.00023541 | 0.00023541 | 0.00023541 | 0.0 | 0.00 Modify | 0.37842 | 0.37842 | 0.37842 | 0.0 | 0.29 Other | | 0.05912 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393.00 ave 3393 max 3393 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: 120982.0 ave 120982 max 120982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120982 Ave neighs/atom = 60.491000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.471326629573, Press = -1.12846858178886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14765.063 -14765.063 -14850.714 -14850.714 331.47792 331.47792 36231.589 36231.589 -518.23051 -518.23051 28000 -14766.156 -14766.156 -14853.624 -14853.624 338.51069 338.51069 36186.518 36186.518 1585.1413 1585.1413 Loop time of 130.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.204 hours/ns, 7.673 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 | 129.82 | 129.82 | 129.82 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083985 | 0.083985 | 0.083985 | 0.0 | 0.06 Output | 0.00015449 | 0.00015449 | 0.00015449 | 0.0 | 0.00 Modify | 0.37403 | 0.37403 | 0.37403 | 0.0 | 0.29 Other | | 0.05929 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374.00 ave 3374 max 3374 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: 120946.0 ave 120946 max 120946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120946 Ave neighs/atom = 60.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635754066129, Press = -2.19436015518221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14766.156 -14766.156 -14853.624 -14853.624 338.51069 338.51069 36186.518 36186.518 1585.1413 1585.1413 29000 -14762.605 -14762.605 -14852.197 -14852.197 346.72768 346.72768 36265.702 36265.702 -2434.7832 -2434.7832 Loop time of 132.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.750 hours/ns, 7.559 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 | 131.78 | 131.78 | 131.78 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085612 | 0.085612 | 0.085612 | 0.0 | 0.06 Output | 0.00015665 | 0.00015665 | 0.00015665 | 0.0 | 0.00 Modify | 0.38002 | 0.38002 | 0.38002 | 0.0 | 0.29 Other | | 0.05925 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419.00 ave 3419 max 3419 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: 121146.0 ave 121146 max 121146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121146 Ave neighs/atom = 60.573000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741057071103, Press = -2.36131711937983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14762.605 -14762.605 -14852.197 -14852.197 346.72768 346.72768 36265.702 36265.702 -2434.7832 -2434.7832 30000 -14765.893 -14765.893 -14851.719 -14851.719 332.15669 332.15669 36189.192 36189.192 1630.0086 1630.0086 Loop time of 131.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.461 hours/ns, 7.619 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 | 130.74 | 130.74 | 130.74 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083421 | 0.083421 | 0.083421 | 0.0 | 0.06 Output | 0.00019715 | 0.00019715 | 0.00019715 | 0.0 | 0.00 Modify | 0.37473 | 0.37473 | 0.37473 | 0.0 | 0.29 Other | | 0.05878 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 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: 120776.0 ave 120776 max 120776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120776 Ave neighs/atom = 60.388000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794737565336, Press = 0.435377627143807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14765.893 -14765.893 -14851.719 -14851.719 332.15669 332.15669 36189.192 36189.192 1630.0086 1630.0086 31000 -14765.981 -14765.981 -14850.519 -14850.519 327.16982 327.16982 36228.192 36228.192 -346.28716 -346.28716 Loop time of 131.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.663 hours/ns, 7.577 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 | 131.46 | 131.46 | 131.46 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083994 | 0.083994 | 0.083994 | 0.0 | 0.06 Output | 0.00018871 | 0.00018871 | 0.00018871 | 0.0 | 0.00 Modify | 0.38279 | 0.38279 | 0.38279 | 0.0 | 0.29 Other | | 0.05969 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332.00 ave 3332 max 3332 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: 121096.0 ave 121096 max 121096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121096 Ave neighs/atom = 60.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796281378115, Press = -3.30105778967242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14765.981 -14765.981 -14850.519 -14850.519 327.16982 327.16982 36228.192 36228.192 -346.28716 -346.28716 32000 -14763.806 -14763.806 -14849.937 -14849.937 333.339 333.339 36236.443 36236.443 -720.09436 -720.09436 Loop time of 131.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.603 hours/ns, 7.589 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 | 131.25 | 131.25 | 131.25 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084055 | 0.084055 | 0.084055 | 0.0 | 0.06 Output | 0.00015397 | 0.00015397 | 0.00015397 | 0.0 | 0.00 Modify | 0.38057 | 0.38057 | 0.38057 | 0.0 | 0.29 Other | | 0.0593 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350.00 ave 3350 max 3350 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: 121058.0 ave 121058 max 121058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121058 Ave neighs/atom = 60.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796474209781, Press = -0.70381509718872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14763.806 -14763.806 -14849.937 -14849.937 333.339 333.339 36236.443 36236.443 -720.09436 -720.09436 33000 -14767.89 -14767.89 -14853.797 -14853.797 332.46957 332.46957 36205.308 36205.308 587.43004 587.43004 Loop time of 129.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.894 hours/ns, 7.739 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 | 128.7 | 128.7 | 128.7 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083794 | 0.083794 | 0.083794 | 0.0 | 0.06 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.37272 | 0.37272 | 0.37272 | 0.0 | 0.29 Other | | 0.05859 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389.00 ave 3389 max 3389 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: 120988.0 ave 120988 max 120988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120988 Ave neighs/atom = 60.494000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723298035286, Press = -1.86452561289367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14767.89 -14767.89 -14853.797 -14853.797 332.46957 332.46957 36205.308 36205.308 587.43004 587.43004 34000 -14763.024 -14763.024 -14851.319 -14851.319 341.70958 341.70958 36244.633 36244.633 -1212.5092 -1212.5092 Loop time of 130.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.132 hours/ns, 7.688 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 | 129.56 | 129.56 | 129.56 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083586 | 0.083586 | 0.083586 | 0.0 | 0.06 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 0.29 Other | | 0.05899 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 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: 121052.0 ave 121052 max 121052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121052 Ave neighs/atom = 60.526000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731424786259, Press = -1.3516609647889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14763.024 -14763.024 -14851.319 -14851.319 341.70958 341.70958 36244.633 36244.633 -1212.5092 -1212.5092 35000 -14767.101 -14767.101 -14852.827 -14852.827 331.76898 331.76898 36184.867 36184.867 1641.3755 1641.3755 Loop time of 129.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.929 hours/ns, 7.731 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 | 128.82 | 128.82 | 128.82 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084226 | 0.084226 | 0.084226 | 0.0 | 0.07 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.37576 | 0.37576 | 0.37576 | 0.0 | 0.29 Other | | 0.05914 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372.00 ave 3372 max 3372 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: 120950.0 ave 120950 max 120950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120950 Ave neighs/atom = 60.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800406502028, Press = -0.71077473725307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14767.101 -14767.101 -14852.827 -14852.827 331.76898 331.76898 36184.867 36184.867 1641.3755 1641.3755 36000 -14766.27 -14766.27 -14853.897 -14853.897 339.1247 339.1247 36268.728 36268.728 -2822.1807 -2822.1807 Loop time of 131.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.515 hours/ns, 7.607 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 | 130.93 | 130.93 | 130.93 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083418 | 0.083418 | 0.083418 | 0.0 | 0.06 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 0.29 Other | | 0.0588 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325.00 ave 3325 max 3325 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: 121110.0 ave 121110 max 121110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121110 Ave neighs/atom = 60.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85650470024, Press = -3.86690992953362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14766.27 -14766.27 -14853.897 -14853.897 339.1247 339.1247 36268.728 36268.728 -2822.1807 -2822.1807 37000 -14769.354 -14769.354 -14855.252 -14855.252 332.43448 332.43448 36218.392 36218.392 -297.12787 -297.12787 Loop time of 130.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.328 hours/ns, 7.646 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 | 130.26 | 130.26 | 130.26 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083273 | 0.083273 | 0.083273 | 0.0 | 0.06 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.37635 | 0.37635 | 0.37635 | 0.0 | 0.29 Other | | 0.05918 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 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: 120852.0 ave 120852 max 120852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120852 Ave neighs/atom = 60.426000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792150882049, Press = 0.401444342578518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14769.354 -14769.354 -14855.252 -14855.252 332.43448 332.43448 36218.392 36218.392 -297.12787 -297.12787 38000 -14765.902 -14765.902 -14852.741 -14852.741 336.07359 336.07359 36199.862 36199.862 991.98627 991.98627 Loop time of 130.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.151 hours/ns, 7.684 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 | 129.63 | 129.63 | 129.63 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083235 | 0.083235 | 0.083235 | 0.0 | 0.06 Output | 0.00015508 | 0.00015508 | 0.00015508 | 0.0 | 0.00 Modify | 0.37135 | 0.37135 | 0.37135 | 0.0 | 0.29 Other | | 0.05888 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328.00 ave 3328 max 3328 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: 120990.0 ave 120990 max 120990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120990 Ave neighs/atom = 60.495000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764653369373, Press = -2.21761378740103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14765.902 -14765.902 -14852.741 -14852.741 336.07359 336.07359 36199.862 36199.862 991.98627 991.98627 39000 -14766.635 -14766.635 -14851.717 -14851.717 329.27897 329.27897 36243.519 36243.519 -1254.673 -1254.673 Loop time of 129.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.950 hours/ns, 7.727 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 | 128.9 | 128.9 | 128.9 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084389 | 0.084389 | 0.084389 | 0.0 | 0.07 Output | 0.00015227 | 0.00015227 | 0.00015227 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 0.29 Other | | 0.05918 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384.00 ave 3384 max 3384 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: 121026.0 ave 121026 max 121026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121026 Ave neighs/atom = 60.513000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712090103993, Press = -0.478836258639532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14766.635 -14766.635 -14851.717 -14851.717 329.27897 329.27897 36243.519 36243.519 -1254.673 -1254.673 40000 -14765.486 -14765.486 -14854.075 -14854.075 342.85133 342.85133 36187.291 36187.291 1604.8235 1604.8235 Loop time of 129.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 36.002 hours/ns, 7.716 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 | 129.09 | 129.09 | 129.09 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084088 | 0.084088 | 0.084088 | 0.0 | 0.06 Output | 0.00028475 | 0.00028475 | 0.00028475 | 0.0 | 0.00 Modify | 0.37465 | 0.37465 | 0.37465 | 0.0 | 0.29 Other | | 0.05922 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372.00 ave 3372 max 3372 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: 120920.0 ave 120920 max 120920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120920 Ave neighs/atom = 60.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734994171481, Press = -0.826315993359545 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14765.486 -14765.486 -14854.075 -14854.075 342.85133 342.85133 36187.291 36187.291 1604.8235 1604.8235 41000 -14767.795 -14767.795 -14850.547 -14850.547 320.26167 320.26167 36255.092 36255.092 -1916.73 -1916.73 Loop time of 128.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.751 hours/ns, 7.770 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 | 128.19 | 128.19 | 128.19 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085389 | 0.085389 | 0.085389 | 0.0 | 0.07 Output | 0.00038161 | 0.00038161 | 0.00038161 | 0.0 | 0.00 Modify | 0.37207 | 0.37207 | 0.37207 | 0.0 | 0.29 Other | | 0.05923 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435.00 ave 3435 max 3435 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: 121196.0 ave 121196 max 121196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121196 Ave neighs/atom = 60.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.646278681962, Press = -2.29576804772122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14767.795 -14767.795 -14850.547 -14850.547 320.26167 320.26167 36255.092 36255.092 -1916.73 -1916.73 42000 -14767.545 -14767.545 -14851.744 -14851.744 325.85819 325.85819 36209.246 36209.246 455.5004 455.5004 Loop time of 130.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.180 hours/ns, 7.678 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 | 129.73 | 129.73 | 129.73 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083734 | 0.083734 | 0.083734 | 0.0 | 0.06 Output | 0.00015462 | 0.00015462 | 0.00015462 | 0.0 | 0.00 Modify | 0.37542 | 0.37542 | 0.37542 | 0.0 | 0.29 Other | | 0.05848 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 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: 120808.0 ave 120808 max 120808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120808 Ave neighs/atom = 60.404000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673865429384, Press = 1.23713962816938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14767.545 -14767.545 -14851.744 -14851.744 325.85819 325.85819 36209.246 36209.246 455.5004 455.5004 43000 -14764.321 -14764.321 -14849.681 -14849.681 330.352 330.352 36196.405 36196.405 1391.6783 1391.6783 Loop time of 131.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.434 hours/ns, 7.624 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 | 130.64 | 130.64 | 130.64 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084411 | 0.084411 | 0.084411 | 0.0 | 0.06 Output | 0.0001498 | 0.0001498 | 0.0001498 | 0.0 | 0.00 Modify | 0.38075 | 0.38075 | 0.38075 | 0.0 | 0.29 Other | | 0.0597 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 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: 121114.0 ave 121114 max 121114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121114 Ave neighs/atom = 60.557000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758970717599, Press = -2.01483514996554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14764.321 -14764.321 -14849.681 -14849.681 330.352 330.352 36196.405 36196.405 1391.6783 1391.6783 44000 -14764.688 -14764.688 -14852.007 -14852.007 337.93197 337.93197 36235.829 36235.829 -910.91327 -910.91327 Loop time of 129.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.092 hours/ns, 7.696 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 | 129.41 | 129.41 | 129.41 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083843 | 0.083843 | 0.083843 | 0.0 | 0.06 Output | 0.00019776 | 0.00019776 | 0.00019776 | 0.0 | 0.00 Modify | 0.37385 | 0.37385 | 0.37385 | 0.0 | 0.29 Other | | 0.05874 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 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: 121050.0 ave 121050 max 121050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121050 Ave neighs/atom = 60.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797320178793, Press = -0.601595753624141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14764.688 -14764.688 -14852.007 -14852.007 337.93197 337.93197 36235.829 36235.829 -910.91327 -910.91327 45000 -14768.421 -14768.421 -14850.798 -14850.798 318.80565 318.80565 36196.828 36196.828 1146.4201 1146.4201 Loop time of 130.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.204 hours/ns, 7.673 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 | 129.81 | 129.81 | 129.81 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08414 | 0.08414 | 0.08414 | 0.0 | 0.06 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.3775 | 0.3775 | 0.3775 | 0.0 | 0.29 Other | | 0.05927 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 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: 120970.0 ave 120970 max 120970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120970 Ave neighs/atom = 60.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866468953883, Press = -0.893834474543662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14768.421 -14768.421 -14850.798 -14850.798 318.80565 318.80565 36196.828 36196.828 1146.4201 1146.4201 46000 -14764.453 -14764.453 -14850.915 -14850.915 334.61945 334.61945 36229.704 36229.704 -475.34909 -475.34909 Loop time of 130.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.128 hours/ns, 7.689 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 | 129.55 | 129.55 | 129.55 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083574 | 0.083574 | 0.083574 | 0.0 | 0.06 Output | 0.0001581 | 0.0001581 | 0.0001581 | 0.0 | 0.00 Modify | 0.37375 | 0.37375 | 0.37375 | 0.0 | 0.29 Other | | 0.05881 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383.00 ave 3383 max 3383 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: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871748590073, Press = -1.44733660846333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14764.453 -14764.453 -14850.915 -14850.915 334.61945 334.61945 36229.704 36229.704 -475.34909 -475.34909 47000 -14768.08 -14768.08 -14851.081 -14851.081 321.22337 321.22337 36217.454 36217.454 61.016966 61.016966 Loop time of 130.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.193 hours/ns, 7.675 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 | 129.77 | 129.77 | 129.77 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084335 | 0.084335 | 0.084335 | 0.0 | 0.06 Output | 0.00015565 | 0.00015565 | 0.00015565 | 0.0 | 0.00 Modify | 0.3794 | 0.3794 | 0.3794 | 0.0 | 0.29 Other | | 0.05903 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347.00 ave 3347 max 3347 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: 120980.0 ave 120980 max 120980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120980 Ave neighs/atom = 60.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861553324657, Press = 0.424389902829593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14768.08 -14768.08 -14851.081 -14851.081 321.22337 321.22337 36217.454 36217.454 61.016966 61.016966 48000 -14768.95 -14768.95 -14854.284 -14854.284 330.25092 330.25092 36188.753 36188.753 1365.4346 1365.4346 Loop time of 128.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.631 hours/ns, 7.796 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 | 127.76 | 127.76 | 127.76 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083207 | 0.083207 | 0.083207 | 0.0 | 0.06 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.36904 | 0.36904 | 0.36904 | 0.0 | 0.29 Other | | 0.05841 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365.00 ave 3365 max 3365 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: 120994.0 ave 120994 max 120994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120994 Ave neighs/atom = 60.497000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877511151685, Press = -2.06409730874051 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14768.95 -14768.95 -14854.284 -14854.284 330.25092 330.25092 36188.753 36188.753 1365.4346 1365.4346 49000 -14764.475 -14764.475 -14849.43 -14849.43 328.7848 328.7848 36253.932 36253.932 -1659.3708 -1659.3708 Loop time of 130.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.134 hours/ns, 7.687 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 | 129.56 | 129.56 | 129.56 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083874 | 0.083874 | 0.083874 | 0.0 | 0.06 Output | 0.00015439 | 0.00015439 | 0.00015439 | 0.0 | 0.00 Modify | 0.37569 | 0.37569 | 0.37569 | 0.0 | 0.29 Other | | 0.05896 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 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: 121114.0 ave 121114 max 121114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121114 Ave neighs/atom = 60.557000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841996849309, Press = -0.445698799229706 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14764.475 -14764.475 -14849.43 -14849.43 328.7848 328.7848 36253.932 36253.932 -1659.3708 -1659.3708 50000 -14768.316 -14768.316 -14854.661 -14854.661 334.16436 334.16436 36189.856 36189.856 1326.0269 1326.0269 Loop time of 131.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.438 hours/ns, 7.623 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 | 130.66 | 130.66 | 130.66 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083817 | 0.083817 | 0.083817 | 0.0 | 0.06 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.37996 | 0.37996 | 0.37996 | 0.0 | 0.29 Other | | 0.05949 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 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: 120830.0 ave 120830 max 120830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120830 Ave neighs/atom = 60.415000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781810227495, Press = -0.716631489851617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14768.316 -14768.316 -14854.661 -14854.661 334.16436 334.16436 36189.856 36189.856 1326.0269 1326.0269 51000 -14768.033 -14768.033 -14853.548 -14853.548 330.95017 330.95017 36225.536 36225.536 -526.0234 -526.0234 Loop time of 129.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.944 hours/ns, 7.728 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 | 128.88 | 128.88 | 128.88 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082936 | 0.082936 | 0.082936 | 0.0 | 0.06 Output | 0.00015453 | 0.00015453 | 0.00015453 | 0.0 | 0.00 Modify | 0.37017 | 0.37017 | 0.37017 | 0.0 | 0.29 Other | | 0.05883 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367.00 ave 3367 max 3367 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: 120992.0 ave 120992 max 120992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120992 Ave neighs/atom = 60.496000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778780938747, Press = -1.19664557159688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14768.033 -14768.033 -14853.548 -14853.548 330.95017 330.95017 36225.536 36225.536 -526.0234 -526.0234 52000 -14762.446 -14762.446 -14848.824 -14848.824 334.28909 334.28909 36222.779 36222.779 47.192582 47.192582 Loop time of 128.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.590 hours/ns, 7.805 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 | 127.62 | 127.62 | 127.62 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082541 | 0.082541 | 0.082541 | 0.0 | 0.06 Output | 0.00015476 | 0.00015476 | 0.00015476 | 0.0 | 0.00 Modify | 0.3675 | 0.3675 | 0.3675 | 0.0 | 0.29 Other | | 0.05885 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350.00 ave 3350 max 3350 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: 120930.0 ave 120930 max 120930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120930 Ave neighs/atom = 60.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81903805016, Press = -0.184944026636437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14762.446 -14762.446 -14848.824 -14848.824 334.28909 334.28909 36222.779 36222.779 47.192582 47.192582 53000 -14765.487 -14765.487 -14851.656 -14851.656 333.48272 333.48272 36188.584 36188.584 1640.5275 1640.5275 Loop time of 128.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.751 hours/ns, 7.770 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 | 128.19 | 128.19 | 128.19 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084036 | 0.084036 | 0.084036 | 0.0 | 0.07 Output | 0.00018935 | 0.00018935 | 0.00018935 | 0.0 | 0.00 Modify | 0.37256 | 0.37256 | 0.37256 | 0.0 | 0.29 Other | | 0.05887 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402.00 ave 3402 max 3402 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: 120946.0 ave 120946 max 120946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120946 Ave neighs/atom = 60.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844885014457, Press = -1.79754891094141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14765.487 -14765.487 -14851.656 -14851.656 333.48272 333.48272 36188.584 36188.584 1640.5275 1640.5275 54000 -14762.416 -14762.416 -14850.95 -14850.95 342.63769 342.63769 36292.572 36292.572 -3832.3268 -3832.3268 Loop time of 128.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.558 hours/ns, 7.812 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 | 127.5 | 127.5 | 127.5 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083313 | 0.083313 | 0.083313 | 0.0 | 0.07 Output | 0.00015622 | 0.00015622 | 0.00015622 | 0.0 | 0.00 Modify | 0.36475 | 0.36475 | 0.36475 | 0.0 | 0.28 Other | | 0.05809 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391.00 ave 3391 max 3391 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: 120988.0 ave 120988 max 120988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120988 Ave neighs/atom = 60.494000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91615327294, Press = -0.363259478824368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14762.416 -14762.416 -14850.95 -14850.95 342.63769 342.63769 36292.572 36292.572 -3832.3268 -3832.3268 55000 -14765.896 -14765.896 -14851.809 -14851.809 332.49177 332.49177 36177.985 36177.985 2184.4961 2184.4961 Loop time of 128.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.675 hours/ns, 7.786 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 | 127.92 | 127.92 | 127.92 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082046 | 0.082046 | 0.082046 | 0.0 | 0.06 Output | 0.00015066 | 0.00015066 | 0.00015066 | 0.0 | 0.00 Modify | 0.36852 | 0.36852 | 0.36852 | 0.0 | 0.29 Other | | 0.0584 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 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: 120732.0 ave 120732 max 120732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120732 Ave neighs/atom = 60.366000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948606958274, Press = -0.543465109605217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14765.896 -14765.896 -14851.809 -14851.809 332.49177 332.49177 36177.985 36177.985 2184.4961 2184.4961 56000 -14768.834 -14768.834 -14852.113 -14852.113 322.29809 322.29809 36235.797 36235.797 -1038.3741 -1038.3741 Loop time of 127.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.676 ns/day, 35.515 hours/ns, 7.821 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 | 127.35 | 127.35 | 127.35 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083363 | 0.083363 | 0.083363 | 0.0 | 0.07 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.3678 | 0.3678 | 0.3678 | 0.0 | 0.29 Other | | 0.05855 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 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: 121036.0 ave 121036 max 121036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121036 Ave neighs/atom = 60.518000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982450912452, Press = -1.13320259254807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14768.834 -14768.834 -14852.113 -14852.113 322.29809 322.29809 36235.797 36235.797 -1038.3741 -1038.3741 57000 -14766.042 -14766.042 -14850.722 -14850.722 327.72031 327.72031 36201.517 36201.517 948.74757 948.74757 Loop time of 127.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.422 hours/ns, 7.842 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 | 127.01 | 127.01 | 127.01 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082105 | 0.082105 | 0.082105 | 0.0 | 0.06 Output | 0.00019268 | 0.00019268 | 0.00019268 | 0.0 | 0.00 Modify | 0.36642 | 0.36642 | 0.36642 | 0.0 | 0.29 Other | | 0.05824 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314.00 ave 3314 max 3314 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: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912973939248, Press = -0.0306884370309504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14766.042 -14766.042 -14850.722 -14850.722 327.72031 327.72031 36201.517 36201.517 948.74757 948.74757 58000 -14766.388 -14766.388 -14853.708 -14853.708 337.93795 337.93795 36217.573 36217.573 -117.62999 -117.62999 Loop time of 129.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.023 hours/ns, 7.711 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 | 129.16 | 129.16 | 129.16 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08414 | 0.08414 | 0.08414 | 0.0 | 0.06 Output | 0.00015466 | 0.00015466 | 0.00015466 | 0.0 | 0.00 Modify | 0.37475 | 0.37475 | 0.37475 | 0.0 | 0.29 Other | | 0.05923 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345.00 ave 3345 max 3345 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: 121012.0 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 60.506000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911647066792, Press = -1.61700501102633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14766.388 -14766.388 -14853.708 -14853.708 337.93795 337.93795 36217.573 36217.573 -117.62999 -117.62999 59000 -14762.899 -14762.899 -14849.967 -14849.967 336.96249 336.96249 36255.4 36255.4 -1769.6888 -1769.6888 Loop time of 128.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.766 hours/ns, 7.767 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 | 128.25 | 128.25 | 128.25 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083436 | 0.083436 | 0.083436 | 0.0 | 0.06 Output | 0.00015708 | 0.00015708 | 0.00015708 | 0.0 | 0.00 Modify | 0.36939 | 0.36939 | 0.36939 | 0.0 | 0.29 Other | | 0.05887 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382.00 ave 3382 max 3382 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: 120966.0 ave 120966 max 120966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120966 Ave neighs/atom = 60.483000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882824003692, Press = 0.105127173241074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14762.899 -14762.899 -14849.967 -14849.967 336.96249 336.96249 36255.4 36255.4 -1769.6888 -1769.6888 60000 -14765.075 -14765.075 -14852.401 -14852.401 337.96337 337.96337 36139.003 36139.003 4259.7965 4259.7965 Loop time of 126.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.133 hours/ns, 7.907 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 | 125.97 | 125.97 | 125.97 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082778 | 0.082778 | 0.082778 | 0.0 | 0.07 Output | 0.00018672 | 0.00018672 | 0.00018672 | 0.0 | 0.00 Modify | 0.36335 | 0.36335 | 0.36335 | 0.0 | 0.29 Other | | 0.05836 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 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: 120916.0 ave 120916 max 120916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120916 Ave neighs/atom = 60.458000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888526018271, Press = -1.05318468779259 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14765.075 -14765.075 -14852.401 -14852.401 337.96337 337.96337 36139.003 36139.003 4259.7965 4259.7965 61000 -14765.4 -14765.4 -14852.648 -14852.648 337.65961 337.65961 36257.589 36257.589 -2125.6423 -2125.6423 Loop time of 126.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.269 hours/ns, 7.876 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 | 126.47 | 126.47 | 126.47 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08235 | 0.08235 | 0.08235 | 0.0 | 0.06 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 0.28 Other | | 0.05771 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402.00 ave 3402 max 3402 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: 121350.0 ave 121350 max 121350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121350 Ave neighs/atom = 60.675000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959458733941, Press = -0.828111955497128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14765.4 -14765.4 -14852.648 -14852.648 337.65961 337.65961 36257.589 36257.589 -2125.6423 -2125.6423 62000 -14763.286 -14763.286 -14850.542 -14850.542 337.69185 337.69185 36205.379 36205.379 850.86346 850.86346 Loop time of 129.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.847 hours/ns, 7.749 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 | 128.54 | 128.54 | 128.54 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082337 | 0.082337 | 0.082337 | 0.0 | 0.06 Output | 0.0001942 | 0.0001942 | 0.0001942 | 0.0 | 0.00 Modify | 0.36917 | 0.36917 | 0.36917 | 0.0 | 0.29 Other | | 0.0585 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 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: 120898.0 ave 120898 max 120898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120898 Ave neighs/atom = 60.449000 Neighbor list builds = 0 Dangerous builds = 0 36219.2274210134 LAMMPS calculation completed