LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_478967255435_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6411 3706.6411 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9332 1408.9332 Loop time of 108.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.146 hours/ns, 9.214 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.37 | 108.37 | 108.37 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.02 Output | 0.0001734 | 0.0001734 | 0.0001734 | 0.0 | 0.00 Modify | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.11 Other | | 0.0113 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9332 1408.9332 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13338 637.13338 Loop time of 114.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.878 hours/ns, 8.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.6 | 114.6 | 114.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02295 | 0.02295 | 0.02295 | 0.0 | 0.02 Output | 8.1924e-05 | 8.1924e-05 | 8.1924e-05 | 0.0 | 0.00 Modify | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.10 Other | | 0.01224 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540970 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.2425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13338 637.13338 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.826 44134.826 -19.666639 -19.666639 Loop time of 114.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.748 hours/ns, 8.749 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.14 | 114.14 | 114.14 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022898 | 0.022898 | 0.022898 | 0.0 | 0.02 Output | 7.1675e-05 | 7.1675e-05 | 7.1675e-05 | 0.0 | 0.00 Modify | 0.1204 | 0.1204 | 0.1204 | 0.0 | 0.11 Other | | 0.01212 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540838 ave 540838 max 540838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540838 Ave neighs/atom = 135.2095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13231 523.13231 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12743 514.12743 Loop time of 114.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.813 hours/ns, 8.731 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.37 | 114.37 | 114.37 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024874 | 0.024874 | 0.024874 | 0.0 | 0.02 Output | 8.4669e-05 | 8.4669e-05 | 8.4669e-05 | 0.0 | 0.00 Modify | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.11 Other | | 0.01261 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541060 ave 541060 max 541060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541060 Ave neighs/atom = 135.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12743 514.12743 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.891916 24.891916 Loop time of 114.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.752 hours/ns, 8.748 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.15 | 114.15 | 114.15 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024499 | 0.024499 | 0.024499 | 0.0 | 0.02 Output | 0.00012539 | 0.00012539 | 0.00012539 | 0.0 | 0.00 Modify | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.11 Other | | 0.01242 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6176 ave 6176 max 6176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540982 ave 540982 max 540982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540982 Ave neighs/atom = 135.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186925099788, Press = -457.136303953603 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.891916 24.891916 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0247 -1803.0247 Loop time of 114.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.840 hours/ns, 8.724 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.46 | 114.46 | 114.46 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 0.02 Output | 0.00013465 | 0.00013465 | 0.00013465 | 0.0 | 0.00 Modify | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.11 Other | | 0.01248 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540800 ave 540800 max 540800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540800 Ave neighs/atom = 135.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656180751, Press = -17.2364915495649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0247 -1803.0247 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 565.99744 565.99744 Loop time of 114.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.768 hours/ns, 8.744 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.2 | 114.2 | 114.2 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 0.02 Output | 0.00010581 | 0.00010581 | 0.00010581 | 0.0 | 0.00 Modify | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.11 Other | | 0.01275 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540782 ave 540782 max 540782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540782 Ave neighs/atom = 135.1955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97938236992, Press = 29.8156631470425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 565.99744 565.99744 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7642 2684.7642 Loop time of 114.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.828 hours/ns, 8.727 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.41 | 114.41 | 114.41 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.02 Output | 4.8681e-05 | 4.8681e-05 | 4.8681e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.11 Other | | 0.01264 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540834 ave 540834 max 540834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540834 Ave neighs/atom = 135.2085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926839443777, Press = -9.08733319672548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7642 2684.7642 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11505 332.11505 44195.006 44195.006 -156.43531 -156.43531 Loop time of 114.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.849 hours/ns, 8.722 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 0.02 Output | 9.0209e-05 | 9.0209e-05 | 9.0209e-05 | 0.0 | 0.00 Modify | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.12 Other | | 0.01282 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159 ave 6159 max 6159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541142 ave 541142 max 541142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541142 Ave neighs/atom = 135.2855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605833558688, Press = -14.2747787907671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11505 332.11505 44195.006 44195.006 -156.43531 -156.43531 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81866 330.81866 44217.769 44217.769 -676.64583 -676.64583 Loop time of 114.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.864 hours/ns, 8.718 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.54 | 114.54 | 114.54 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024827 | 0.024827 | 0.024827 | 0.0 | 0.02 Output | 0.00012667 | 0.00012667 | 0.00012667 | 0.0 | 0.00 Modify | 0.13014 | 0.13014 | 0.13014 | 0.0 | 0.11 Other | | 0.01242 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540796 ave 540796 max 540796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540796 Ave neighs/atom = 135.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757072453767, Press = -3.69136604557195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81866 330.81866 44217.769 44217.769 -676.64583 -676.64583 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21129 329.21129 44188.626 44188.626 59.219916 59.219916 Loop time of 114.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.853 hours/ns, 8.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.5 | 114.5 | 114.5 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 0.02 Output | 5.6416e-05 | 5.6416e-05 | 5.6416e-05 | 0.0 | 0.00 Modify | 0.13132 | 0.13132 | 0.13132 | 0.0 | 0.11 Other | | 0.01274 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540960 ave 540960 max 540960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540960 Ave neighs/atom = 135.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000114196523, Press = -1.13016003434874 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21129 329.21129 44188.626 44188.626 59.219916 59.219916 12000 -17454.023 -17454.023 -17626.767 -17626.767 334.18497 334.18497 44156.71 44156.71 1604.452 1604.452 Loop time of 114.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.848 hours/ns, 8.722 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 0.02 Output | 5.1036e-05 | 5.1036e-05 | 5.1036e-05 | 0.0 | 0.00 Modify | 0.13031 | 0.13031 | 0.13031 | 0.0 | 0.11 Other | | 0.01258 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541068 ave 541068 max 541068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541068 Ave neighs/atom = 135.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948518076576, Press = -2.28746044473521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.023 -17454.023 -17626.767 -17626.767 334.18497 334.18497 44156.71 44156.71 1604.452 1604.452 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66173 325.66173 44201.931 44201.931 281.15931 281.15931 Loop time of 114.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.785 hours/ns, 8.739 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.26 | 114.26 | 114.26 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 0.02 Output | 0.00011017 | 0.00011017 | 0.00011017 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.11 Other | | 0.0126 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541162 ave 541162 max 541162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541162 Ave neighs/atom = 135.2905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693873757156, Press = -11.5214946289442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66173 325.66173 44201.931 44201.931 281.15931 281.15931 14000 -17458.594 -17458.594 -17626.778 -17626.778 325.36416 325.36416 44248.167 44248.167 -2250.8083 -2250.8083 Loop time of 114.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.848 hours/ns, 8.722 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 0.02 Output | 0.00014203 | 0.00014203 | 0.00014203 | 0.0 | 0.00 Modify | 0.1312 | 0.1312 | 0.1312 | 0.0 | 0.11 Other | | 0.01268 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540904 ave 540904 max 540904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540904 Ave neighs/atom = 135.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651278205414, Press = -1.23675066080269 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.594 -17458.594 -17626.778 -17626.778 325.36416 325.36416 44248.167 44248.167 -2250.8083 -2250.8083 15000 -17451.531 -17451.531 -17623.064 -17623.064 331.84199 331.84199 44186.345 44186.345 781.9231 781.9231 Loop time of 114.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.853 hours/ns, 8.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.5 | 114.5 | 114.5 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025084 | 0.025084 | 0.025084 | 0.0 | 0.02 Output | 5.4171e-05 | 5.4171e-05 | 5.4171e-05 | 0.0 | 0.00 Modify | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.11 Other | | 0.0127 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540728 ave 540728 max 540728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540728 Ave neighs/atom = 135.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669913037975, Press = 1.76219380878293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.531 -17451.531 -17623.064 -17623.064 331.84199 331.84199 44186.345 44186.345 781.9231 781.9231 16000 -17448.832 -17448.832 -17623.798 -17623.798 338.48204 338.48204 44197.009 44197.009 366.0313 366.0313 Loop time of 114.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.879 hours/ns, 8.713 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.6 | 114.6 | 114.6 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024803 | 0.024803 | 0.024803 | 0.0 | 0.02 Output | 0.0001245 | 0.0001245 | 0.0001245 | 0.0 | 0.00 Modify | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.11 Other | | 0.01256 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541040 ave 541040 max 541040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541040 Ave neighs/atom = 135.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697547940238, Press = -2.51274593899307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.832 -17448.832 -17623.798 -17623.798 338.48204 338.48204 44197.009 44197.009 366.0313 366.0313 17000 -17451.375 -17451.375 -17623.602 -17623.602 333.18452 333.18452 44203.532 44203.532 -1.3831232 -1.3831232 Loop time of 114.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.815 hours/ns, 8.731 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.36 | 114.36 | 114.36 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026168 | 0.026168 | 0.026168 | 0.0 | 0.02 Output | 4.9433e-05 | 4.9433e-05 | 4.9433e-05 | 0.0 | 0.00 Modify | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.12 Other | | 0.01281 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157 ave 6157 max 6157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540996 ave 540996 max 540996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540996 Ave neighs/atom = 135.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634819241346, Press = -1.51010279710593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.375 -17451.375 -17623.602 -17623.602 333.18452 333.18452 44203.532 44203.532 -1.3831232 -1.3831232 18000 -17459.877 -17459.877 -17627.095 -17627.095 323.49387 323.49387 44179.525 44179.525 522.39517 522.39517 Loop time of 114.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.823 hours/ns, 8.729 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.39 | 114.39 | 114.39 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024821 | 0.024821 | 0.024821 | 0.0 | 0.02 Output | 5.827e-05 | 5.827e-05 | 5.827e-05 | 0.0 | 0.00 Modify | 0.13105 | 0.13105 | 0.13105 | 0.0 | 0.11 Other | | 0.0125 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541058 ave 541058 max 541058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541058 Ave neighs/atom = 135.2645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.53447693281, Press = -1.94078804185569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.877 -17459.877 -17627.095 -17627.095 323.49387 323.49387 44179.525 44179.525 522.39517 522.39517 19000 -17454.059 -17454.059 -17623.367 -17623.367 327.53873 327.53873 44197.783 44197.783 130.5134 130.5134 Loop time of 114.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.821 hours/ns, 8.730 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.39 | 114.39 | 114.39 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 0.02 Output | 0.00011961 | 0.00011961 | 0.00011961 | 0.0 | 0.00 Modify | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.11 Other | | 0.01253 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6176 ave 6176 max 6176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540990 ave 540990 max 540990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540990 Ave neighs/atom = 135.2475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.530904062001, Press = -2.03589603209328 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17454.059 -17454.059 -17623.367 -17623.367 327.53873 327.53873 44197.783 44197.783 130.5134 130.5134 20000 -17452.68 -17452.68 -17625.254 -17625.254 333.85691 333.85691 44197.154 44197.154 88.835098 88.835098 Loop time of 114.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.828 hours/ns, 8.727 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.41 | 114.41 | 114.41 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 0.02 Output | 5.5434e-05 | 5.5434e-05 | 5.5434e-05 | 0.0 | 0.00 Modify | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.12 Other | | 0.01256 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145 ave 6145 max 6145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541016 ave 541016 max 541016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541016 Ave neighs/atom = 135.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.574143729842, Press = -2.22029559045436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.68 -17452.68 -17625.254 -17625.254 333.85691 333.85691 44197.154 44197.154 88.835098 88.835098 21000 -17452.146 -17452.146 -17625.724 -17625.724 335.7978 335.7978 44220.245 44220.245 -971.38072 -971.38072 Loop time of 114.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.696 hours/ns, 8.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.94 | 113.94 | 113.94 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 0.02 Output | 0.00015348 | 0.00015348 | 0.00015348 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.11 Other | | 0.01267 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541042 ave 541042 max 541042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541042 Ave neighs/atom = 135.2605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.678766386944, Press = -2.61409964044059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.146 -17452.146 -17625.724 -17625.724 335.7978 335.7978 44220.245 44220.245 -971.38072 -971.38072 22000 -17449.067 -17449.067 -17620.356 -17620.356 331.36988 331.36988 44236.655 44236.655 -1131.0097 -1131.0097 Loop time of 114.695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.860 hours/ns, 8.719 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.53 | 114.53 | 114.53 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025365 | 0.025365 | 0.025365 | 0.0 | 0.02 Output | 6.3209e-05 | 6.3209e-05 | 6.3209e-05 | 0.0 | 0.00 Modify | 0.13104 | 0.13104 | 0.13104 | 0.0 | 0.11 Other | | 0.01255 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540856 ave 540856 max 540856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540856 Ave neighs/atom = 135.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763441315818, Press = 0.872896992884366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17449.067 -17449.067 -17620.356 -17620.356 331.36988 331.36988 44236.655 44236.655 -1131.0097 -1131.0097 23000 -17456.186 -17456.186 -17626.357 -17626.357 329.20826 329.20826 44150.38 44150.38 1834.8958 1834.8958 Loop time of 114.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.767 hours/ns, 8.744 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.2 | 114.2 | 114.2 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022761 | 0.022761 | 0.022761 | 0.0 | 0.02 Output | 4.9803e-05 | 4.9803e-05 | 4.9803e-05 | 0.0 | 0.00 Modify | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.11 Other | | 0.01134 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540922 ave 540922 max 540922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540922 Ave neighs/atom = 135.2305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847284456229, Press = 0.765099170399224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17456.186 -17456.186 -17626.357 -17626.357 329.20826 329.20826 44150.38 44150.38 1834.8958 1834.8958 24000 -17450.799 -17450.799 -17623.005 -17623.005 333.14553 333.14553 44175.446 44175.446 1157.9049 1157.9049 Loop time of 114.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.704 hours/ns, 8.762 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.97 | 113.97 | 113.97 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 0.02 Output | 6.372e-05 | 6.372e-05 | 6.372e-05 | 0.0 | 0.00 Modify | 0.12377 | 0.12377 | 0.12377 | 0.0 | 0.11 Other | | 0.01142 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171 ave 6171 max 6171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541178 ave 541178 max 541178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541178 Ave neighs/atom = 135.2945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903364821311, Press = -3.58487996528931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.799 -17450.799 -17623.005 -17623.005 333.14553 333.14553 44175.446 44175.446 1157.9049 1157.9049 25000 -17447.757 -17447.757 -17624.723 -17624.723 342.351 342.351 44246.737 44246.737 -1870.1028 -1870.1028 Loop time of 113.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.658 hours/ns, 8.774 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.81 | 113.81 | 113.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 0.02 Output | 7.0232e-05 | 7.0232e-05 | 7.0232e-05 | 0.0 | 0.00 Modify | 0.12358 | 0.12358 | 0.12358 | 0.0 | 0.11 Other | | 0.0114 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541004 ave 541004 max 541004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541004 Ave neighs/atom = 135.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923728209976, Press = -2.98388222739203 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17447.757 -17447.757 -17624.723 -17624.723 342.351 342.351 44246.737 44246.737 -1870.1028 -1870.1028 26000 -17452.678 -17452.678 -17628.227 -17628.227 339.61075 339.61075 44216.405 44216.405 -1025.086 -1025.086 Loop time of 113.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.650 hours/ns, 8.776 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.78 | 113.78 | 113.78 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.02 Output | 6.925e-05 | 6.925e-05 | 6.925e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.11 Other | | 0.0114 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540632 ave 540632 max 540632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540632 Ave neighs/atom = 135.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962022464107, Press = -0.350853180830988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.678 -17452.678 -17628.227 -17628.227 339.61075 339.61075 44216.405 44216.405 -1025.086 -1025.086 27000 -17456.725 -17456.725 -17626.302 -17626.302 328.05898 328.05898 44178.566 44178.566 712.74169 712.74169 Loop time of 113.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.635 hours/ns, 8.781 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.73 | 113.73 | 113.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.02 Output | 6.1495e-05 | 6.1495e-05 | 6.1495e-05 | 0.0 | 0.00 Modify | 0.1237 | 0.1237 | 0.1237 | 0.0 | 0.11 Other | | 0.01141 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540704 ave 540704 max 540704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540704 Ave neighs/atom = 135.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984181979999, Press = -0.912201450587906 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17456.725 -17456.725 -17626.302 -17626.302 328.05898 328.05898 44178.566 44178.566 712.74169 712.74169 28000 -17448.83 -17448.83 -17624.642 -17624.642 340.11877 340.11877 44207.043 44207.043 -141.87413 -141.87413 Loop time of 114.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.677 hours/ns, 8.769 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.88 | 113.88 | 113.88 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.02 Output | 6.6625e-05 | 6.6625e-05 | 6.6625e-05 | 0.0 | 0.00 Modify | 0.12435 | 0.12435 | 0.12435 | 0.0 | 0.11 Other | | 0.01127 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540958 ave 540958 max 540958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540958 Ave neighs/atom = 135.2395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979453427271, Press = -1.67612569607131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17448.83 -17448.83 -17624.642 -17624.642 340.11877 340.11877 44207.043 44207.043 -141.87413 -141.87413 29000 -17452.908 -17452.908 -17625.813 -17625.813 334.49639 334.49639 44206.311 44206.311 -337.55229 -337.55229 Loop time of 114.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.687 hours/ns, 8.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.92 | 113.92 | 113.92 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 0.02 Output | 5.9262e-05 | 5.9262e-05 | 5.9262e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.11 Other | | 0.01137 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6154 ave 6154 max 6154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540876 ave 540876 max 540876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540876 Ave neighs/atom = 135.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002670583351, Press = -1.22425357973134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.908 -17452.908 -17625.813 -17625.813 334.49639 334.49639 44206.311 44206.311 -337.55229 -337.55229 30000 -17456.317 -17456.317 -17626.986 -17626.986 330.17078 330.17078 44193.751 44193.751 -29.116997 -29.116997 Loop time of 114.099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.694 hours/ns, 8.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.94 | 113.94 | 113.94 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 0.02 Output | 6.6054e-05 | 6.6054e-05 | 6.6054e-05 | 0.0 | 0.00 Modify | 0.12339 | 0.12339 | 0.12339 | 0.0 | 0.11 Other | | 0.01124 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540814 ave 540814 max 540814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540814 Ave neighs/atom = 135.2035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028947588326, Press = -1.35915737660695 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17456.317 -17456.317 -17626.986 -17626.986 330.17078 330.17078 44193.751 44193.751 -29.116997 -29.116997 31000 -17449.55 -17449.55 -17624.181 -17624.181 337.83553 337.83553 44208.884 44208.884 -281.43269 -281.43269 Loop time of 114.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.713 hours/ns, 8.759 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.01 | 114.01 | 114.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 0.02 Output | 5.3811e-05 | 5.3811e-05 | 5.3811e-05 | 0.0 | 0.00 Modify | 0.12549 | 0.12549 | 0.12549 | 0.0 | 0.11 Other | | 0.01167 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540870 ave 540870 max 540870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540870 Ave neighs/atom = 135.2175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069751556586, Press = -1.26898736190703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17449.55 -17449.55 -17624.181 -17624.181 337.83553 337.83553 44208.884 44208.884 -281.43269 -281.43269 32000 -17451.023 -17451.023 -17624.877 -17624.877 336.33243 336.33243 44205.652 44205.652 -172.34374 -172.34374 Loop time of 114.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.845 hours/ns, 8.723 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 0.02 Output | 0.00010508 | 0.00010508 | 0.00010508 | 0.0 | 0.00 Modify | 0.13053 | 0.13053 | 0.13053 | 0.0 | 0.11 Other | | 0.01235 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540890 ave 540890 max 540890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540890 Ave neighs/atom = 135.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041653820246, Press = -0.579998249824798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17451.023 -17451.023 -17624.877 -17624.877 336.33243 336.33243 44205.652 44205.652 -172.34374 -172.34374 33000 -17455.912 -17455.912 -17627.058 -17627.058 331.09332 331.09332 44164.137 44164.137 1204.2866 1204.2866 Loop time of 114.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.854 hours/ns, 8.720 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.51 | 114.51 | 114.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 0.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.11 Other | | 0.01255 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540990 ave 540990 max 540990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540990 Ave neighs/atom = 135.2475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018776270072, Press = -1.09850821208378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17455.912 -17455.912 -17627.058 -17627.058 331.09332 331.09332 44164.137 44164.137 1204.2866 1204.2866 34000 -17449.333 -17449.333 -17620.567 -17620.567 331.26379 331.26379 44205.027 44205.027 234.5884 234.5884 Loop time of 114.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.940 hours/ns, 8.697 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.82 | 114.82 | 114.82 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 0.02 Output | 5.4562e-05 | 5.4562e-05 | 5.4562e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.11 Other | | 0.01236 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6041 ave 6041 max 6041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541006 ave 541006 max 541006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541006 Ave neighs/atom = 135.2515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.05117166842, Press = -3.34320929551148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17449.333 -17449.333 -17620.567 -17620.567 331.26379 331.26379 44205.027 44205.027 234.5884 234.5884 35000 -17450.741 -17450.741 -17622.901 -17622.901 333.0546 333.0546 44268.633 44268.633 -2669.6617 -2669.6617 Loop time of 114.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.923 hours/ns, 8.702 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.76 | 114.76 | 114.76 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023979 | 0.023979 | 0.023979 | 0.0 | 0.02 Output | 0.00010606 | 0.00010606 | 0.00010606 | 0.0 | 0.00 Modify | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.11 Other | | 0.01219 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540852 ave 540852 max 540852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540852 Ave neighs/atom = 135.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.068809009163, Press = -1.28949537105934 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17450.741 -17450.741 -17622.901 -17622.901 333.0546 333.0546 44268.633 44268.633 -2669.6617 -2669.6617 36000 -17453.895 -17453.895 -17626.683 -17626.683 334.26996 334.26996 44192.823 44192.823 17.259969 17.259969 Loop time of 115.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.006 hours/ns, 8.679 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.05 | 115.05 | 115.05 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024918 | 0.024918 | 0.024918 | 0.0 | 0.02 Output | 6.0554e-05 | 6.0554e-05 | 6.0554e-05 | 0.0 | 0.00 Modify | 0.131 | 0.131 | 0.131 | 0.0 | 0.11 Other | | 0.01256 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540654 ave 540654 max 540654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540654 Ave neighs/atom = 135.1635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10759598668, Press = 0.399580820832554 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17453.895 -17453.895 -17626.683 -17626.683 334.26996 334.26996 44192.823 44192.823 17.259969 17.259969 37000 -17443.378 -17443.378 -17620.988 -17620.988 343.59828 343.59828 44198.637 44198.637 478.2919 478.2919 Loop time of 115.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.964 hours/ns, 8.690 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.9 | 114.9 | 114.9 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 0.02 Output | 7.6203e-05 | 7.6203e-05 | 7.6203e-05 | 0.0 | 0.00 Modify | 0.13158 | 0.13158 | 0.13158 | 0.0 | 0.11 Other | | 0.01256 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159 ave 6159 max 6159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540996 ave 540996 max 540996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540996 Ave neighs/atom = 135.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148713556942, Press = -1.03276783748477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17443.378 -17443.378 -17620.988 -17620.988 343.59828 343.59828 44198.637 44198.637 478.2919 478.2919 38000 -17453.721 -17453.721 -17625.12 -17625.12 331.5836 331.5836 44202.869 44202.869 -304.19297 -304.19297 Loop time of 115.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.013 hours/ns, 8.677 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.08 | 115.08 | 115.08 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 0.02 Output | 5.7268e-05 | 5.7268e-05 | 5.7268e-05 | 0.0 | 0.00 Modify | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.11 Other | | 0.01254 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541024 ave 541024 max 541024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541024 Ave neighs/atom = 135.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202827618841, Press = -1.4880238235302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17453.721 -17453.721 -17625.12 -17625.12 331.5836 331.5836 44202.869 44202.869 -304.19297 -304.19297 39000 -17449.168 -17449.168 -17622.234 -17622.234 334.80899 334.80899 44225.016 44225.016 -815.90463 -815.90463 Loop time of 115.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.991 hours/ns, 8.683 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115 | 115 | 115 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 0.02 Output | 5.4612e-05 | 5.4612e-05 | 5.4612e-05 | 0.0 | 0.00 Modify | 0.12949 | 0.12949 | 0.12949 | 0.0 | 0.11 Other | | 0.01229 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540918 ave 540918 max 540918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540918 Ave neighs/atom = 135.2295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195199076766, Press = -0.562850818463259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17449.168 -17449.168 -17622.234 -17622.234 334.80899 334.80899 44225.016 44225.016 -815.90463 -815.90463 40000 -17453.326 -17453.326 -17626.91 -17626.91 335.8097 335.8097 44174.221 44174.221 820.87129 820.87129 Loop time of 115.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.945 hours/ns, 8.696 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.83 | 114.83 | 114.83 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024304 | 0.024304 | 0.024304 | 0.0 | 0.02 Output | 5.3731e-05 | 5.3731e-05 | 5.3731e-05 | 0.0 | 0.00 Modify | 0.12934 | 0.12934 | 0.12934 | 0.0 | 0.11 Other | | 0.01246 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540844 ave 540844 max 540844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540844 Ave neighs/atom = 135.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185549569294, Press = 0.250716178629693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.326 -17453.326 -17626.91 -17626.91 335.8097 335.8097 44174.221 44174.221 820.87129 820.87129 41000 -17451.054 -17451.054 -17626.411 -17626.411 339.23908 339.23908 44147.439 44147.439 1990.029 1990.029 Loop time of 115.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.990 hours/ns, 8.683 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115 | 115 | 115 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 0.02 Output | 5.2118e-05 | 5.2118e-05 | 5.2118e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.11 Other | | 0.01257 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6184 ave 6184 max 6184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541010 ave 541010 max 541010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541010 Ave neighs/atom = 135.2525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151100566966, Press = -1.85477123176541 Generated 0 of 0 mixed pair_coeff terms from geometgeometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17516.569 -17516.569 -17655.583 -17655.583 268.93368 268.93368 44098.505 44098.505 221.78218 221.78218 42000 -17513.509 -17513.509 -17654.147 -17654.147 272.0749 272.0749 44113.207 44113.207 -279.34885 -279.34885 Loop time of 115.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.993 hours/ns, 8.683 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.01 | 115.01 | 115.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.02 Output | 4.5656e-05 | 4.5656e-05 | 4.5656e-05 | 0.0 | 0.00 Modify | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540802 ave 540802 max 540802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540802 Ave neighs/atom = 135.2005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.729059735335, Press = -0.614061256981007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17513.509 -17513.509 -17654.147 -17654.147 272.0749 272.0749 44113.207 44113.207 -279.34885 -279.34885 43000 -17515.922 -17515.922 -17655.432 -17655.432 269.89164 269.89164 44098.316 44098.316 175.78725 175.78725 Loop time of 115.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.032 hours/ns, 8.672 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.16 | 115.16 | 115.16 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 0.02 Output | 5.5234e-05 | 5.5234e-05 | 5.5234e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.11 Other | | 0.01096 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540880 ave 540880 max 540880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540880 Ave neighs/atom = 135.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730402845319, Press = -0.61570618672542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17515.922 -17515.922 -17655.432 -17655.432 269.89164 269.89164 44098.316 44098.316 175.78725 175.78725 44000 -17511.357 -17511.357 -17653.814 -17653.814 275.59309 275.59309 44105.886 44105.886 144.69178 144.69178 Loop time of 115.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.020 hours/ns, 8.675 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.11 | 115.11 | 115.11 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 0.02 Output | 4.5275e-05 | 4.5275e-05 | 4.5275e-05 | 0.0 | 0.00 Modify | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.11 Other | | 0.01093 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540854 ave 540854 max 540854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540854 Ave neighs/atom = 135.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778029997518, Press = -0.364036582541001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17511.357 -17511.357 -17653.814 -17653.814 275.59309 275.59309 44105.886 44105.886 144.69178 144.69178 45000 -17513.924 -17513.924 -17655.076 -17655.076 273.0687 273.0687 44105.077 44105.077 87.701015 87.701015 Loop time of 115.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.977 hours/ns, 8.687 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.96 | 114.96 | 114.96 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 0.02 Output | 0.00010536 | 0.00010536 | 0.00010536 | 0.0 | 0.00 Modify | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.11 Other | | 0.01074 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540780 ave 540780 max 540780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540780 Ave neighs/atom = 135.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804474311114, Press = -1.0560552277394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17513.924 -17513.924 -17655.076 -17655.076 273.0687 273.0687 44105.077 44105.077 87.701015 87.701015 46000 -17517.356 -17517.356 -17656.239 -17656.239 268.67997 268.67997 44074.681 44074.681 1100.4224 1100.4224 Loop time of 114.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.853 hours/ns, 8.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.51 | 114.51 | 114.51 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 0.02 Output | 5.1226e-05 | 5.1226e-05 | 5.1226e-05 | 0.0 | 0.00 Modify | 0.12361 | 0.12361 | 0.12361 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540624 ave 540624 max 540624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540624 Ave neighs/atom = 135.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821240244853, Press = -0.241170824326575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17517.356 -17517.356 -17656.239 -17656.239 268.67997 268.67997 44074.681 44074.681 1100.4224 1100.4224 47000 -17515.408 -17515.408 -17655.147 -17655.147 270.33446 270.33446 44139.596 44139.596 -1470.6359 -1470.6359 Loop time of 114.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.907 hours/ns, 8.706 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.71 | 114.71 | 114.71 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022899 | 0.022899 | 0.022899 | 0.0 | 0.02 Output | 4.4263e-05 | 4.4263e-05 | 4.4263e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540914 ave 540914 max 540914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540914 Ave neighs/atom = 135.2285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785752694488, Press = 0.0080224212002723 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17515.408 -17515.408 -17655.147 -17655.147 270.33446 270.33446 44139.596 44139.596 -1470.6359 -1470.6359 48000 -17517.368 -17517.368 -17660.13 -17660.13 276.18386 276.18386 44091.697 44091.697 29.225165 29.225165 Loop time of 114.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.802 hours/ns, 8.735 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.33 | 114.33 | 114.33 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 0.02 Output | 6.7066e-05 | 6.7066e-05 | 6.7066e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540736 ave 540736 max 540736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540736 Ave neighs/atom = 135.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824742088608, Press = -2.11149367623434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17517.368 -17517.368 -17660.13 -17660.13 276.18386 276.18386 44091.697 44091.697 29.225165 29.225165 49000 -17515.092 -17515.092 -17656.943 -17656.943 274.42129 274.42129 44071.699 44071.699 1238.895 1238.895 Loop time of 114.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.832 hours/ns, 8.726 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.44 | 114.44 | 114.44 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 0.02 Output | 5.5014e-05 | 5.5014e-05 | 5.5014e-05 | 0.0 | 0.00 Modify | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.11 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540842 ave 540842 max 540842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540842 Ave neighs/atom = 135.2105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830968723096, Press = 0.0414525691530895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17515.092 -17515.092 -17656.943 -17656.943 274.42129 274.42129 44071.699 44071.699 1238.895 1238.895 50000 -17516.031 -17516.031 -17656.41 -17656.41 271.57151 271.57151 44111.303 44111.303 -401.60723 -401.60723 Loop time of 114.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.843 hours/ns, 8.723 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 0.02 Output | 5.1326e-05 | 5.1326e-05 | 5.1326e-05 | 0.0 | 0.00 Modify | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540824 ave 540824 max 540824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540824 Ave neighs/atom = 135.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797955482414, Press = -0.462445174836859 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17516.031 -17516.031 -17656.41 -17656.41 271.57151 271.57151 44111.303 44111.303 -401.60723 -401.60723 51000 -17519.594 -17519.594 -17661.428 -17661.428 274.38635 274.38635 44084.2 44084.2 255.8703 255.8703 Loop time of 114.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.886 hours/ns, 8.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.63 | 114.63 | 114.63 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 0.02 Output | 6.2176e-05 | 6.2176e-05 | 6.2176e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.1925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.79064878889, Press = -0.712500298084858 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17519.594 -17519.594 -17661.428 -17661.428 274.38635 274.38635 44084.2 44084.2 255.8703 255.8703 52000 -17514.442 -17514.442 -17655.983 -17655.983 273.82154 273.82154 44101.05 44101.05 69.948022 69.948022 Loop time of 114.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.894 hours/ns, 8.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.66 | 114.66 | 114.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 0.02 Output | 5.358e-05 | 5.358e-05 | 5.358e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540792 ave 540792 max 540792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540792 Ave neighs/atom = 135.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802917540997, Press = 0.00926263268577703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17514.442 -17514.442 -17655.983 -17655.983 273.82154 273.82154 44101.05 44101.05 69.948022 69.948022 53000 -17516.442 -17516.442 -17657.96 -17657.96 273.77486 273.77486 44130.145 44130.145 -1341.1385 -1341.1385 Loop time of 114.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.924 hours/ns, 8.701 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.77 | 114.77 | 114.77 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 0.02 Output | 5.3952e-05 | 5.3952e-05 | 5.3952e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540738 ave 540738 max 540738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540738 Ave neighs/atom = 135.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814470638672, Press = -1.01607772364321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17516.442 -17516.442 -17657.96 -17657.96 273.77486 273.77486 44130.145 44130.145 -1341.1385 -1341.1385 54000 -17514.29 -17514.29 -17657.594 -17657.594 277.23313 277.23313 44063.094 44063.094 1596.7483 1596.7483 Loop time of 114.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.921 hours/ns, 8.702 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.76 | 114.76 | 114.76 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 0.02 Output | 5.284e-05 | 5.284e-05 | 5.284e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.11 Other | | 0.01063 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540690 ave 540690 max 540690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540690 Ave neighs/atom = 135.1725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821082509207, Press = -0.645340787999654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17514.29 -17514.29 -17657.594 -17657.594 277.23313 277.23313 44063.094 44063.094 1596.7483 1596.7483 55000 -17520.555 -17520.555 -17659.399 -17659.399 268.60313 268.60313 44114.908 44114.908 -857.68553 -857.68553 Loop time of 114.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.886 hours/ns, 8.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.63 | 114.63 | 114.63 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023116 | 0.023116 | 0.023116 | 0.0 | 0.02 Output | 5.313e-05 | 5.313e-05 | 5.313e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540916 ave 540916 max 540916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540916 Ave neighs/atom = 135.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80186290787, Press = 0.357954728322062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17520.555 -17520.555 -17659.399 -17659.399 268.60313 268.60313 44114.908 44114.908 -857.68553 -857.68553 56000 -17516.804 -17516.804 -17657.436 -17657.436 272.06288 272.06288 44114.419 44114.419 -587.66758 -587.66758 Loop time of 115.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.984 hours/ns, 8.685 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.99 | 114.99 | 114.99 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 0.02 Output | 4.8732e-05 | 4.8732e-05 | 4.8732e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540562 ave 540562 max 540562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540562 Ave neighs/atom = 135.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807536085134, Press = -1.4064467999043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17516.804 -17516.804 -17657.436 -17657.436 272.06288 272.06288 44114.419 44114.419 -587.66758 -587.66758 57000 -17519.103 -17519.103 -17659.848 -17659.848 272.28153 272.28153 44065.594 44065.594 1206.4477 1206.4477 Loop time of 114.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.935 hours/ns, 8.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.02 Output | 4.8041e-05 | 4.8041e-05 | 4.8041e-05 | 0.0 | 0.00 Modify | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540680 ave 540680 max 540680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540680 Ave neighs/atom = 135.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807824611973, Press = -0.309298320505333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17519.103 -17519.103 -17659.848 -17659.848 272.28153 272.28153 44065.594 44065.594 1206.4477 1206.4477 58000 -17510.898 -17510.898 -17655.255 -17655.255 279.26947 279.26947 44121.17 44121.17 -583.3662 -583.3662 Loop time of 114.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.864 hours/ns, 8.717 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.56 | 114.56 | 114.56 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 0.02 Output | 4.5636e-05 | 4.5636e-05 | 4.5636e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540794 ave 540794 max 540794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540794 Ave neighs/atom = 135.1985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820669033671, Press = -0.205811948042359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17510.898 -17510.898 -17655.255 -17655.255 279.26947 279.26947 44121.17 44121.17 -583.3662 -583.3662 59000 -17517.701 -17517.701 -17659.042 -17659.042 273.43372 273.43372 44101.254 44101.254 -213.51927 -213.51927 Loop time of 114.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.912 hours/ns, 8.704 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.73 | 114.73 | 114.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.02 Output | 5.4442e-05 | 5.4442e-05 | 5.4442e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.11 Other | | 0.01066 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540768 ave 540768 max 540768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540768 Ave neighs/atom = 135.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851867325755, Press = -0.682807164214076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17517.701 -17517.701 -17659.042 -17659.042 273.43372 273.43372 44101.254 44101.254 -213.51927 -213.51927 60000 -17516.773 -17516.773 -17656.262 -17656.262 269.8498 269.8498 44088.61 44088.61 555.4125 555.4125 Loop time of 115.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.968 hours/ns, 8.689 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.93 | 114.93 | 114.93 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.02 Output | 5.4363e-05 | 5.4363e-05 | 5.4363e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.11 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540738 ave 540738 max 540738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540738 Ave neighs/atom = 135.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871608943443, Press = -0.283836403990211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17516.773 -17516.773 -17656.262 -17656.262 269.8498 269.8498 44088.61 44088.61 555.4125 555.4125 61000 -17516.951 -17516.951 -17658.061 -17658.061 272.98591 272.98591 44125.814 44125.814 -1146.1581 -1146.1581 Loop time of 114.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.893 hours/ns, 8.710 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.66 | 114.66 | 114.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 0.02 Output | 5.3401e-05 | 5.3401e-05 | 5.3401e-05 | 0.0 | 0.00 Modify | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.11 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540840 ave 540840 max 540840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540840 Ave neighs/atom = 135.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846006911847, Press = -0.398857848718741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17516.951 -17516.951 -17658.061 -17658.061 272.98591 272.98591 44125.814 44125.814 -1146.1581 -1146.1581 62000 -17513.021 -17513.021 -17656.725 -17656.725 278.00391 278.00391 44078.348 44078.348 1089.5593 1089.5593 Loop time of 114.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.881 hours/ns, 8.713 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.62 | 114.62 | 114.62 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 0.02 Output | 5.7107e-05 | 5.7107e-05 | 5.7107e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.11 Other | | 0.01062 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540658 ave 540658 max 540658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540658 Ave neighs/atom = 135.1645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860565351672, Press = -1.33309835199244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17513.021 -17513.021 -17656.725 -17656.725 278.00391 278.00391 44078.348 44078.348 1089.5593 1089.5593 63000 -17515.812 -17515.812 -17656.259 -17656.259 271.70428 271.70428 44084.397 44084.397 710.29741 710.29741 Loop time of 114.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.935 hours/ns, 8.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 0.02 Output | 5.0384e-05 | 5.0384e-05 | 5.0384e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 0.11 Other | | 0.01056 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540884 ave 540884 max 540884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540884 Ave neighs/atom = 135.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872415183465, Press = 0.51194895410177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17515.812 -17515.812 -17656.259 -17656.259 271.70428 271.70428 44084.397 44084.397 710.29741 710.29741 64000 -17516.199 -17516.199 -17659.245 -17659.245 276.73327 276.73327 44137.405 44137.405 -1666.0829 -1666.0829 Loop time of 114.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.896 hours/ns, 8.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.67 | 114.67 | 114.67 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 0.02 Output | 5.8591e-05 | 5.8591e-05 | 5.8591e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540854 ave 540854 max 540854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540854 Ave neighs/atom = 135.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906429011732, Press = -0.914010616161064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17516.199 -17516.199 -17659.245 -17659.245 276.73327 276.73327 44137.405 44137.405 -1666.0829 -1666.0829 65000 -17512.8 -17512.8 -17653.969 -17653.969 273.10158 273.10158 44087.918 44087.918 873.7323 873.7323 Loop time of 114.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.831 hours/ns, 8.727 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.43 | 114.43 | 114.43 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 0.02 Output | 5.2739e-05 | 5.2739e-05 | 5.2739e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540664 ave 540664 max 540664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540664 Ave neighs/atom = 135.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923508320129, Press = -0.53520068898253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17512.8 -17512.8 -17653.969 -17653.969 273.10158 273.10158 44087.918 44087.918 873.7323 873.7323 66000 -17518.451 -17518.451 -17658.975 -17658.975 271.85265 271.85265 44104.356 44104.356 -331.81762 -331.81762 Loop time of 114.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.836 hours/ns, 8.725 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.45 | 114.45 | 114.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 0.02 Output | 5.1968e-05 | 5.1968e-05 | 5.1968e-05 | 0.0 | 0.00 Modify | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.11 Other | | 0.01062 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939269727532, Press = -0.195399145580957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17518.451 -17518.451 -17658.975 -17658.975 271.85265 271.85265 44104.356 44104.356 -331.81762 -331.81762 67000 -17514.687 -17514.687 -17655.828 -17655.828 273.04702 273.04702 44111.449 44111.449 -344.98459 -344.98459 Loop time of 114.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.842 hours/ns, 8.724 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 0.02 Output | 5.2329e-05 | 5.2329e-05 | 5.2329e-05 | 0.0 | 0.00 Modify | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.11 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6083 ave 6083 max 6083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540796 ave 540796 max 540796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540796 Ave neighs/atom = 135.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921370056753, Press = -0.642830058675697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17514.687 -17514.687 -17655.828 -17655.828 273.04702 273.04702 44111.449 44111.449 -344.98459 -344.98459 68000 -17521.641 -17521.641 -17661.819 -17661.819 271.18264 271.18264 44090.256 44090.256 -86.904065 -86.904065 Loop time of 114.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.912 hours/ns, 8.704 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.73 | 114.73 | 114.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023072 | 0.023072 | 0.023072 | 0.0 | 0.02 Output | 4.8772e-05 | 4.8772e-05 | 4.8772e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.11 Other | | 0.01065 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540734 ave 540734 max 540734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540734 Ave neighs/atom = 135.1835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906355565494, Press = -0.511719077256869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17521.641 -17521.641 -17661.819 -17661.819 271.18264 271.18264 44090.256 44090.256 -86.904065 -86.904065 69000 -17514.458 -17514.458 -17657.401 -17657.401 276.53296 276.53296 44101.494 44101.494 -52.364832 -52.364832 Loop time of 114.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.912 hours/ns, 8.705 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.73 | 114.73 | 114.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.02 Output | 4.5656e-05 | 4.5656e-05 | 4.5656e-05 | 0.0 | 0.00 Modify | 0.1236 | 0.1236 | 0.1236 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540738 ave 540738 max 540738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540738 Ave neighs/atom = 135.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894196423261, Press = -0.409301412973425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17514.458 -17514.458 -17657.401 -17657.401 276.53296 276.53296 44101.494 44101.494 -52.364832 -52.364832 70000 -17517.062 -17517.062 -17657.001 -17657.001 270.72184 270.72184 44091.372 44091.372 317.91644 317.91644 Loop time of 114.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.834 hours/ns, 8.726 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.45 | 114.45 | 114.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022955 | 0.022955 | 0.022955 | 0.0 | 0.02 Output | 4.7148e-05 | 4.7148e-05 | 4.7148e-05 | 0.0 | 0.00 Modify | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540766 ave 540766 max 540766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540766 Ave neighs/atom = 135.1915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910827387354, Press = -0.567771416098053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17517.062 -17517.062 -17657.001 -17657.001 270.72184 270.72184 44091.372 44091.372 317.91644 317.91644 71000 -17515.328 -17515.328 -17655.033 -17655.033 270.26902 270.26902 44106.078 44106.078 -24.248982 -24.248982 Loop time of 114.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.870 hours/ns, 8.716 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.58 | 114.58 | 114.58 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022863 | 0.022863 | 0.022863 | 0.0 | 0.02 Output | 4.5305e-05 | 4.5305e-05 | 4.5305e-05 | 0.0 | 0.00 Modify | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.11 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540930 ave 540930 max 540930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540930 Ave neighs/atom = 135.2325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907823415861, Press = -0.124334814698435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17515.328 -17515.328 -17655.033 -17655.033 270.26902 270.26902 44106.078 44106.078 -24.248982 -24.248982 72000 -17516.851 -17516.851 -17655.323 -17655.323 267.88179 267.88179 44124.504 44124.504 -917.51322 -917.51322 Loop time of 114.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.910 hours/ns, 8.705 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.72 | 114.72 | 114.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 0.02 Output | 4.4243e-05 | 4.4243e-05 | 4.4243e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.11 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171 ave 6171 max 6171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540818 ave 540818 max 540818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540818 Ave neighs/atom = 135.2045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915452982693, Press = -1.06697916782381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17516.851 -17516.851 -17655.323 -17655.323 267.88179 267.88179 44124.504 44124.504 -917.51322 -917.51322 73000 -17513.23 -17513.23 -17654.815 -17654.815 273.90641 273.90641 44055.706 44055.706 2114.9765 2114.9765 Loop time of 114.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.885 hours/ns, 8.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.63 | 114.63 | 114.63 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 0.02 Output | 4.0576e-05 | 4.0576e-05 | 4.0576e-05 | 0.0 | 0.00 Modify | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.11 Other | | 0.01053 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6069 ave 6069 max 6069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540766 ave 540766 max 540766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540766 Ave neighs/atom = 135.1915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9164420037, Press = -0.336454378935136 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17513.23 -17513.23 -17654.815 -17654.815 273.90641 273.90641 44055.706 44055.706 2114.9765 2114.9765 74000 -17516.022 -17516.022 -17658.606 -17658.606 275.83782 275.83782 44141.886 44141.886 -1850.4626 -1850.4626 Loop time of 114.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.862 hours/ns, 8.718 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.55 | 114.55 | 114.55 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.02 Output | 4.273e-05 | 4.273e-05 | 4.273e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.11 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541160 ave 541160 max 541160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541160 Ave neighs/atom = 135.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924293642732, Press = 0.192799049159081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17516.022 -17516.022 -17658.606 -17658.606 275.83782 275.83782 44141.886 44141.886 -1850.4626 -1850.4626 75000 -17512.764 -17512.764 -17655.23 -17655.23 275.61042 275.61042 44112.019 44112.019 -273.72173 -273.72173 Loop time of 114.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.842 hours/ns, 8.724 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 0.02 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.11 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6041 ave 6041 max 6041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540540 ave 540540 max 540540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540540 Ave neighs/atom = 135.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92313959579, Press = -0.947690108905168 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17512.764 -17512.764 -17655.23 -17655.23 275.61042 275.61042 44112.019 44112.019 -273.72173 -273.72173 76000 -17517.565 -17517.565 -17658.552 -17658.552 272.74851 272.74851 44092.178 44092.178 228.86575 228.86575 Loop time of 114.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.881 hours/ns, 8.713 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.61 | 114.61 | 114.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 0.02 Output | 4.4514e-05 | 4.4514e-05 | 4.4514e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.11 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540726 ave 540726 max 540726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540726 Ave neighs/atom = 135.1815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921339617284, Press = -0.281494056716472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17517.565 -17517.565 -17658.552 -17658.552 272.74851 272.74851 44092.178 44092.178 228.86575 228.86575 77000 -17516.663 -17516.663 -17658.868 -17658.868 275.10382 275.10382 44107.582 44107.582 -472.27153 -472.27153 Loop time of 114.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.873 hours/ns, 8.715 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.59 | 114.59 | 114.59 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 0.02 Output | 4.9803e-05 | 4.9803e-05 | 4.9803e-05 | 0.0 | 0.00 Modify | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.11 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540840 ave 540840 max 540840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540840 Ave neighs/atom = 135.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943087128838, Press = -0.500909007086302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17516.663 -17516.663 -17658.868 -17658.868 275.10382 275.10382 44107.582 44107.582 -472.27153 -472.27153 78000 -17513.621 -17513.621 -17655.63 -17655.63 274.72517 274.72517 44092.27 44092.27 488.85939 488.85939 Loop time of 114.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.843 hours/ns, 8.723 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022996 | 0.022996 | 0.022996 | 0.0 | 0.02 Output | 4.813e-05 | 4.813e-05 | 4.813e-05 | 0.0 | 0.00 Modify | 0.12285 | 0.12285 | 0.12285 | 0.0 | 0.11 Other | | 0.01056 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540632 ave 540632 max 540632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540632 Ave neighs/atom = 135.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958148788817, Press = -0.595551376291504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17513.621 -17513.621 -17655.63 -17655.63 274.72517 274.72517 44092.27 44092.27 488.85939 488.85939 79000 -17517.196 -17517.196 -17659.67 -17659.67 275.62604 275.62604 44099.595 44099.595 -147.32971 -147.32971 Loop time of 114.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.820 hours/ns, 8.730 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.4 | 114.4 | 114.4 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022937 | 0.022937 | 0.022937 | 0.0 | 0.02 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 0.11 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.2195 Neighbor list builds = 0 Dangerous builds = 0 44100.5611827833 LAMMPS calculation completed