LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2265010191 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_477506997611_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.227 44984.227 7687.938 7687.938 1000 -58283.37 -58283.37 -58622.662 -58622.662 328.15138 328.15138 45377.235 45377.235 -3498.9998 -3498.9998 Loop time of 195.381 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.273 hours/ns, 5.118 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 | 195.01 | 195.01 | 195.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04667 | 0.04667 | 0.04667 | 0.0 | 0.02 Output | 0.00025581 | 0.00025581 | 0.00025581 | 0.0 | 0.00 Modify | 0.28161 | 0.28161 | 0.28161 | 0.0 | 0.14 Other | | 0.04447 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58283.37 -58283.37 -58622.662 -58622.662 328.15138 328.15138 45377.235 45377.235 -3498.9998 -3498.9998 2000 -58317.439 -58317.439 -58640.585 -58640.585 312.53451 312.53451 45314.404 45314.404 787.34578 787.34578 Loop time of 194.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.151 hours/ns, 5.130 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 | 194.6 | 194.6 | 194.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043768 | 0.043768 | 0.043768 | 0.0 | 0.02 Output | 0.00013892 | 0.00013892 | 0.00013892 | 0.0 | 0.00 Modify | 0.26618 | 0.26618 | 0.26618 | 0.0 | 0.14 Other | | 0.03999 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263728 Ave neighs/atom = 157.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58317.439 -58317.439 -58640.585 -58640.585 312.53451 312.53451 45314.404 45314.404 787.34578 787.34578 3000 -58302.103 -58302.103 -58635.162 -58635.162 322.12255 322.12255 45330.361 45330.361 431.76583 431.76583 Loop time of 194.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.109 hours/ns, 5.134 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.44 | 194.44 | 194.44 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043736 | 0.043736 | 0.043736 | 0.0 | 0.02 Output | 0.00013682 | 0.00013682 | 0.00013682 | 0.0 | 0.00 Modify | 0.26281 | 0.26281 | 0.26281 | 0.0 | 0.13 Other | | 0.03978 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263786 Ave neighs/atom = 157.97325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58302.103 -58302.103 -58635.162 -58635.162 322.12255 322.12255 45330.361 45330.361 431.76583 431.76583 4000 -58306.903 -58306.903 -58629.504 -58629.504 312.00788 312.00788 45336.285 45336.285 -757.73912 -757.73912 Loop time of 194.794 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.109 hours/ns, 5.134 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.45 | 194.45 | 194.45 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043421 | 0.043421 | 0.043421 | 0.0 | 0.02 Output | 0.00013563 | 0.00013563 | 0.00013563 | 0.0 | 0.00 Modify | 0.26402 | 0.26402 | 0.26402 | 0.0 | 0.14 Other | | 0.0398 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2638e+06 ave 1.2638e+06 max 1.2638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263802 Ave neighs/atom = 157.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58306.903 -58306.903 -58629.504 -58629.504 312.00788 312.00788 45336.285 45336.285 -757.73912 -757.73912 5000 -58310.176 -58310.176 -58631.01 -58631.01 310.29864 310.29864 45308.185 45308.185 1962.5801 1962.5801 Loop time of 194.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.151 hours/ns, 5.130 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 | 194.6 | 194.6 | 194.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043474 | 0.043474 | 0.043474 | 0.0 | 0.02 Output | 0.00010406 | 0.00010406 | 0.00010406 | 0.0 | 0.00 Modify | 0.26594 | 0.26594 | 0.26594 | 0.0 | 0.14 Other | | 0.03975 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263778 Ave neighs/atom = 157.97225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737997572725, Press = -379.406983398084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58310.176 -58310.176 -58631.01 -58631.01 310.29864 310.29864 45308.185 45308.185 1962.5801 1962.5801 6000 -58301.435 -58301.435 -58628.366 -58628.366 316.19579 316.19579 45370.09 45370.09 -3713.5908 -3713.5908 Loop time of 194.893 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.137 hours/ns, 5.131 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 | 194.53 | 194.53 | 194.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043616 | 0.043616 | 0.043616 | 0.0 | 0.02 Output | 0.00010007 | 0.00010007 | 0.00010007 | 0.0 | 0.00 Modify | 0.27507 | 0.27507 | 0.27507 | 0.0 | 0.14 Other | | 0.03987 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263818 Ave neighs/atom = 157.97725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708519612114, Press = -38.3230019828211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58301.435 -58301.435 -58628.366 -58628.366 316.19579 316.19579 45370.09 45370.09 -3713.5908 -3713.5908 7000 -58312.383 -58312.383 -58636.659 -58636.659 313.62849 313.62849 45279.635 45279.635 4284.7312 4284.7312 Loop time of 194.991 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.164 hours/ns, 5.128 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 | 194.63 | 194.63 | 194.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044085 | 0.044085 | 0.044085 | 0.0 | 0.02 Output | 7.7817e-05 | 7.7817e-05 | 7.7817e-05 | 0.0 | 0.00 Modify | 0.2746 | 0.2746 | 0.2746 | 0.0 | 0.14 Other | | 0.03997 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263688 Ave neighs/atom = 157.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016327978508, Press = 16.0067049725612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58312.383 -58312.383 -58636.659 -58636.659 313.62849 313.62849 45279.635 45279.635 4284.7312 4284.7312 8000 -58301.877 -58301.877 -58627.67 -58627.67 315.09472 315.09472 45344.772 45344.772 -796.72492 -796.72492 Loop time of 194.801 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.111 hours/ns, 5.133 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 | 194.44 | 194.44 | 194.44 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 0.02 Output | 0.00010199 | 0.00010199 | 0.00010199 | 0.0 | 0.00 Modify | 0.27474 | 0.27474 | 0.27474 | 0.0 | 0.14 Other | | 0.0397 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2638e+06 ave 1.2638e+06 max 1.2638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263802 Ave neighs/atom = 157.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08887952126, Press = -21.5571236455974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58301.877 -58301.877 -58627.67 -58627.67 315.09472 315.09472 45344.772 45344.772 -796.72492 -796.72492 9000 -58309.909 -58309.909 -58628.561 -58628.561 308.18792 308.18792 45313.045 45313.045 1631.036 1631.036 Loop time of 194.823 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.118 hours/ns, 5.133 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 | 194.46 | 194.46 | 194.46 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044283 | 0.044283 | 0.044283 | 0.0 | 0.02 Output | 0.00010475 | 0.00010475 | 0.00010475 | 0.0 | 0.00 Modify | 0.27488 | 0.27488 | 0.27488 | 0.0 | 0.14 Other | | 0.0397 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263790 Ave neighs/atom = 157.97375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023704318715, Press = 1.34087803805735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58309.909 -58309.909 -58628.561 -58628.561 308.18792 308.18792 45313.045 45313.045 1631.036 1631.036 10000 -58307.594 -58307.594 -58633.77 -58633.77 315.46514 315.46514 45325.812 45325.812 73.302329 73.302329 Loop time of 194.826 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.118 hours/ns, 5.133 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 | 194.47 | 194.47 | 194.47 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043934 | 0.043934 | 0.043934 | 0.0 | 0.02 Output | 0.00010106 | 0.00010106 | 0.00010106 | 0.0 | 0.00 Modify | 0.27441 | 0.27441 | 0.27441 | 0.0 | 0.14 Other | | 0.0399 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263792 Ave neighs/atom = 157.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.129420705754, Press = -20.0173695868672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58307.594 -58307.594 -58633.77 -58633.77 315.46514 315.46514 45325.812 45325.812 73.302329 73.302329 11000 -58299.48 -58299.48 -58630.406 -58630.406 320.05958 320.05958 45346.918 45346.918 -1496.6255 -1496.6255 Loop time of 194.879 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.133 hours/ns, 5.131 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 | 194.52 | 194.52 | 194.52 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044386 | 0.044386 | 0.044386 | 0.0 | 0.02 Output | 0.00010031 | 0.00010031 | 0.00010031 | 0.0 | 0.00 Modify | 0.27523 | 0.27523 | 0.27523 | 0.0 | 0.14 Other | | 0.03963 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26377e+06 ave 1.26377e+06 max 1.26377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263774 Ave neighs/atom = 157.97175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19562123447, Press = 3.50647456668494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58299.48 -58299.48 -58630.406 -58630.406 320.05958 320.05958 45346.918 45346.918 -1496.6255 -1496.6255 12000 -58308.114 -58308.114 -58628.792 -58628.792 310.14872 310.14872 45287.49 45287.49 3853.0942 3853.0942 Loop time of 194.617 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.060 hours/ns, 5.138 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 | 194.26 | 194.26 | 194.26 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044184 | 0.044184 | 0.044184 | 0.0 | 0.02 Output | 0.00010435 | 0.00010435 | 0.00010435 | 0.0 | 0.00 Modify | 0.27457 | 0.27457 | 0.27457 | 0.0 | 0.14 Other | | 0.03971 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26372e+06 ave 1.26372e+06 max 1.26372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263724 Ave neighs/atom = 157.9655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329784728554, Press = -8.76586072587875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58308.114 -58308.114 -58628.792 -58628.792 310.14872 310.14872 45287.49 45287.49 3853.0942 3853.0942 13000 -58301.021 -58301.021 -58624.557 -58624.557 312.91171 312.91171 45366.671 45366.671 -3677.4968 -3677.4968 Loop time of 194.853 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.126 hours/ns, 5.132 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 | 194.49 | 194.49 | 194.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044257 | 0.044257 | 0.044257 | 0.0 | 0.02 Output | 0.00010101 | 0.00010101 | 0.00010101 | 0.0 | 0.00 Modify | 0.27467 | 0.27467 | 0.27467 | 0.0 | 0.14 Other | | 0.03976 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263744 Ave neighs/atom = 157.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487158224959, Press = -5.32506745790648 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58301.021 -58301.021 -58624.557 -58624.557 312.91171 312.91171 45366.671 45366.671 -3677.4968 -3677.4968 14000 -58302.513 -58302.513 -58630.131 -58630.131 316.86002 316.86002 45314.009 45314.009 1414.4454 1414.4454 Loop time of 194.577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.049 hours/ns, 5.139 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 | 194.22 | 194.22 | 194.22 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044148 | 0.044148 | 0.044148 | 0.0 | 0.02 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.27302 | 0.27302 | 0.27302 | 0.0 | 0.14 Other | | 0.03971 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26375e+06 ave 1.26375e+06 max 1.26375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263752 Ave neighs/atom = 157.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458878954209, Press = -1.70340815366875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58302.513 -58302.513 -58630.131 -58630.131 316.86002 316.86002 45314.009 45314.009 1414.4454 1414.4454 15000 -58318.086 -58318.086 -58638.562 -58638.562 309.95183 309.95183 45330.857 45330.857 -883.18733 -883.18733 Loop time of 194.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.166 hours/ns, 5.128 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 | 194.64 | 194.64 | 194.64 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044271 | 0.044271 | 0.044271 | 0.0 | 0.02 Output | 0.00010001 | 0.00010001 | 0.00010001 | 0.0 | 0.00 Modify | 0.27276 | 0.27276 | 0.27276 | 0.0 | 0.14 Other | | 0.03948 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263758 Ave neighs/atom = 157.96975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35360744001, Press = -4.67464217521534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58318.086 -58318.086 -58638.562 -58638.562 309.95183 309.95183 45330.857 45330.857 -883.18733 -883.18733 16000 -58305.858 -58305.858 -58630.446 -58630.446 313.92954 313.92954 45319.037 45319.037 806.91794 806.91794 Loop time of 194.972 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.159 hours/ns, 5.129 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 | 194.61 | 194.61 | 194.61 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04421 | 0.04421 | 0.04421 | 0.0 | 0.02 Output | 0.00010284 | 0.00010284 | 0.00010284 | 0.0 | 0.00 Modify | 0.27516 | 0.27516 | 0.27516 | 0.0 | 0.14 Other | | 0.03985 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263756 Ave neighs/atom = 157.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.249434668188, Press = -0.785583864092547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58305.858 -58305.858 -58630.446 -58630.446 313.92954 313.92954 45319.037 45319.037 806.91794 806.91794 17000 -58305.236 -58305.236 -58629.157 -58629.157 313.28477 313.28477 45342.615 45342.615 -1168.5221 -1168.5221 Loop time of 195.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.178 hours/ns, 5.127 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 | 194.68 | 194.68 | 194.68 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044149 | 0.044149 | 0.044149 | 0.0 | 0.02 Output | 0.00010012 | 0.00010012 | 0.00010012 | 0.0 | 0.00 Modify | 0.27554 | 0.27554 | 0.27554 | 0.0 | 0.14 Other | | 0.03975 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26375e+06 ave 1.26375e+06 max 1.26375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263748 Ave neighs/atom = 157.9685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.142858865958, Press = -7.91933038571621 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58305.236 -58305.236 -58629.157 -58629.157 313.28477 313.28477 45342.615 45342.615 -1168.5221 -1168.5221 18000 -58308.593 -58308.593 -58630.764 -58630.764 311.59164 311.59164 45330.451 45330.451 -13.22904 -13.22904 Loop time of 194.828 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.119 hours/ns, 5.133 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 | 194.47 | 194.47 | 194.47 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044344 | 0.044344 | 0.044344 | 0.0 | 0.02 Output | 0.00010265 | 0.00010265 | 0.00010265 | 0.0 | 0.00 Modify | 0.27357 | 0.27357 | 0.27357 | 0.0 | 0.14 Other | | 0.0397 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263742 Ave neighs/atom = 157.96775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180750464484, Press = 6.4193688949797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58308.593 -58308.593 -58630.764 -58630.764 311.59164 311.59164 45330.451 45330.451 -13.22904 -13.22904 19000 -58301.075 -58301.075 -58622.718 -58622.718 311.08148 311.08148 45314.093 45314.093 2116.6684 2116.6684 Loop time of 194.757 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.099 hours/ns, 5.135 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 | 194.4 | 194.4 | 194.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044353 | 0.044353 | 0.044353 | 0.0 | 0.02 Output | 0.00010147 | 0.00010147 | 0.00010147 | 0.0 | 0.00 Modify | 0.27344 | 0.27344 | 0.27344 | 0.0 | 0.14 Other | | 0.0397 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263792 Ave neighs/atom = 157.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.167633871336, Press = -7.35871804474823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58301.075 -58301.075 -58622.718 -58622.718 311.08148 311.08148 45314.093 45314.093 2116.6684 2116.6684 20000 -58308.06 -58308.06 -58632.34 -58632.34 313.63216 313.63216 45343.118 45343.118 -1553.3265 -1553.3265 Loop time of 194.783 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.107 hours/ns, 5.134 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.42 | 194.42 | 194.42 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04419 | 0.04419 | 0.04419 | 0.0 | 0.02 Output | 0.00010021 | 0.00010021 | 0.00010021 | 0.0 | 0.00 Modify | 0.27484 | 0.27484 | 0.27484 | 0.0 | 0.14 Other | | 0.03995 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263732 Ave neighs/atom = 157.9665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189526956823, Press = -1.46073099855473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58308.06 -58308.06 -58632.34 -58632.34 313.63216 313.63216 45343.118 45343.118 -1553.3265 -1553.3265 21000 -58303.335 -58303.335 -58624.876 -58624.876 310.98203 310.98203 45316.225 45316.225 1485.0629 1485.0629 Loop time of 194.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.094 hours/ns, 5.135 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 | 194.38 | 194.38 | 194.38 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04423 | 0.04423 | 0.04423 | 0.0 | 0.02 Output | 0.0001041 | 0.0001041 | 0.0001041 | 0.0 | 0.00 Modify | 0.27364 | 0.27364 | 0.27364 | 0.0 | 0.14 Other | | 0.03969 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263794 Ave neighs/atom = 157.97425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.188790665753, Press = -1.69001302992384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58303.335 -58303.335 -58624.876 -58624.876 310.98203 310.98203 45316.225 45316.225 1485.0629 1485.0629 22000 -58311.308 -58311.308 -58632.234 -58632.234 310.38779 310.38779 45342.595 45342.595 -1702.2091 -1702.2091 Loop time of 194.866 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.130 hours/ns, 5.132 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 | 194.51 | 194.51 | 194.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044163 | 0.044163 | 0.044163 | 0.0 | 0.02 Output | 0.00010189 | 0.00010189 | 0.00010189 | 0.0 | 0.00 Modify | 0.27365 | 0.27365 | 0.27365 | 0.0 | 0.14 Other | | 0.0398 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263740 Ave neighs/atom = 157.9675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187193787546, Press = -2.71221685317532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58311.308 -58311.308 -58632.234 -58632.234 310.38779 310.38779 45342.595 45342.595 -1702.2091 -1702.2091 23000 -58304.275 -58304.275 -58630.748 -58630.748 315.75293 315.75293 45310.59 45310.59 2118.3884 2118.3884 Loop time of 194.915 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.143 hours/ns, 5.130 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 | 194.56 | 194.56 | 194.56 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044021 | 0.044021 | 0.044021 | 0.0 | 0.02 Output | 9.9818e-05 | 9.9818e-05 | 9.9818e-05 | 0.0 | 0.00 Modify | 0.27494 | 0.27494 | 0.27494 | 0.0 | 0.14 Other | | 0.03978 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263784 Ave neighs/atom = 157.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145182700012, Press = -0.753282671332992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58304.275 -58304.275 -58630.748 -58630.748 315.75293 315.75293 45310.59 45310.59 2118.3884 2118.3884 24000 -58313.053 -58313.053 -58634.456 -58634.456 310.84994 310.84994 45347.283 45347.283 -2195.5386 -2195.5386 Loop time of 194.913 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.143 hours/ns, 5.130 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 | 194.55 | 194.55 | 194.55 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04426 | 0.04426 | 0.04426 | 0.0 | 0.02 Output | 0.00010167 | 0.00010167 | 0.00010167 | 0.0 | 0.00 Modify | 0.27409 | 0.27409 | 0.27409 | 0.0 | 0.14 Other | | 0.03996 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263776 Ave neighs/atom = 157.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082298197197, Press = -2.93592820029905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58313.053 -58313.053 -58634.456 -58634.456 310.84994 310.84994 45347.283 45347.283 -2195.5386 -2195.5386 25000 -58305.702 -58305.702 -58629.609 -58629.609 313.27084 313.27084 45310.801 45310.801 1994.2631 1994.2631 Loop time of 194.818 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.116 hours/ns, 5.133 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 | 194.46 | 194.46 | 194.46 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04421 | 0.04421 | 0.04421 | 0.0 | 0.02 Output | 0.00010166 | 0.00010166 | 0.00010166 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 0.14 Other | | 0.03999 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263826 Ave neighs/atom = 157.97825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017496186032, Press = 1.25693622847163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58305.702 -58305.702 -58629.609 -58629.609 313.27084 313.27084 45310.801 45310.801 1994.2631 1994.2631 26000 -58312.526 -58312.526 -58630.878 -58630.878 307.8986 307.8986 45337.298 45337.298 -958.97636 -958.97636 Loop time of 194.752 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.098 hours/ns, 5.135 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 | 194.39 | 194.39 | 194.39 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.02 Output | 0.00010172 | 0.00010172 | 0.00010172 | 0.0 | 0.00 Modify | 0.27455 | 0.27455 | 0.27455 | 0.0 | 0.14 Other | | 0.03987 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263788 Ave neighs/atom = 157.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997766907622, Press = -4.98655678020206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58312.526 -58312.526 -58630.878 -58630.878 307.8986 307.8986 45337.298 45337.298 -958.97636 -958.97636 27000 -58314.971 -58314.971 -58631.197 -58631.197 305.84134 305.84134 45328.263 45328.263 -90.653278 -90.653278 Loop time of 194.814 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.115 hours/ns, 5.133 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 | 194.46 | 194.46 | 194.46 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044222 | 0.044222 | 0.044222 | 0.0 | 0.02 Output | 9.9907e-05 | 9.9907e-05 | 9.9907e-05 | 0.0 | 0.00 Modify | 0.27436 | 0.27436 | 0.27436 | 0.0 | 0.14 Other | | 0.03989 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26377e+06 ave 1.26377e+06 max 1.26377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263766 Ave neighs/atom = 157.97075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003290421269, Press = 4.95529569399028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58396.019 -58396.019 -58677.237 -58677.237 271.98322 271.98322 45281.117 45281.117 -32.501015 -32.501015 28000 -58389.095 -58389.095 -58671.672 -58671.672 273.2977 273.2977 45277.629 45277.629 678.44687 678.44687 Loop time of 195.759 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.378 hours/ns, 5.108 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 | 195.43 | 195.43 | 195.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042522 | 0.042522 | 0.042522 | 0.0 | 0.02 Output | 9.3286e-05 | 9.3286e-05 | 9.3286e-05 | 0.0 | 0.00 Modify | 0.25563 | 0.25563 | 0.25563 | 0.0 | 0.13 Other | | 0.02756 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.037615342955, Press = 2.32552125223576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58389.095 -58389.095 -58671.672 -58671.672 273.2977 273.2977 45277.629 45277.629 678.44687 678.44687 29000 -58400.505 -58400.505 -58683.469 -58683.469 273.67222 273.67222 45262.712 45262.712 1175.1089 1175.1089 Loop time of 195.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.334 hours/ns, 5.112 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 | 195.28 | 195.28 | 195.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042323 | 0.042323 | 0.042323 | 0.0 | 0.02 Output | 9.9297e-05 | 9.9297e-05 | 9.9297e-05 | 0.0 | 0.00 Modify | 0.25554 | 0.25554 | 0.25554 | 0.0 | 0.13 Other | | 0.02753 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263916 Ave neighs/atom = 157.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012778592719, Press = 3.47324644944256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58400.505 -58400.505 -58683.469 -58683.469 273.67222 273.67222 45262.712 45262.712 1175.1089 1175.1089 30000 -58388.707 -58388.707 -58670.47 -58670.47 272.5107 272.5107 45267.493 45267.493 1965.7013 1965.7013 Loop time of 196.228 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.508 hours/ns, 5.096 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 | 195.9 | 195.9 | 195.9 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042561 | 0.042561 | 0.042561 | 0.0 | 0.02 Output | 9.5991e-05 | 9.5991e-05 | 9.5991e-05 | 0.0 | 0.00 Modify | 0.25607 | 0.25607 | 0.25607 | 0.0 | 0.13 Other | | 0.02754 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263922 Ave neighs/atom = 157.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.982572857797, Press = 4.61027400838961 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58388.707 -58388.707 -58670.47 -58670.47 272.5107 272.5107 45267.493 45267.493 1965.7013 1965.7013 31000 -58393.282 -58393.282 -58674.156 -58674.156 271.65074 271.65074 45267.911 45267.911 1661.6921 1661.6921 Loop time of 196.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.537 hours/ns, 5.093 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 | 196.01 | 196.01 | 196.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042416 | 0.042416 | 0.042416 | 0.0 | 0.02 Output | 9.3055e-05 | 9.3055e-05 | 9.3055e-05 | 0.0 | 0.00 Modify | 0.25679 | 0.25679 | 0.25679 | 0.0 | 0.13 Other | | 0.02756 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263890 Ave neighs/atom = 157.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960691896903, Press = 4.11543006168466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58393.282 -58393.282 -58674.156 -58674.156 271.65074 271.65074 45267.911 45267.911 1661.6921 1661.6921 32000 -58385.427 -58385.427 -58668.16 -58668.16 273.44859 273.44859 45285.095 45285.095 302.75001 302.75001 Loop time of 196.562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.601 hours/ns, 5.087 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 | 196.24 | 196.24 | 196.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042576 | 0.042576 | 0.042576 | 0.0 | 0.02 Output | 9.7363e-05 | 9.7363e-05 | 9.7363e-05 | 0.0 | 0.00 Modify | 0.25642 | 0.25642 | 0.25642 | 0.0 | 0.13 Other | | 0.02758 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.987383915898, Press = 1.96253822132735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58385.427 -58385.427 -58668.16 -58668.16 273.44859 273.44859 45285.095 45285.095 302.75001 302.75001 33000 -58390.726 -58390.726 -58673.09 -58673.09 273.0923 273.0923 45284.76 45284.76 -228.45349 -228.45349 Loop time of 196.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.517 hours/ns, 5.095 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 | 195.93 | 195.93 | 195.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04233 | 0.04233 | 0.04233 | 0.0 | 0.02 Output | 9.9908e-05 | 9.9908e-05 | 9.9908e-05 | 0.0 | 0.00 Modify | 0.2557 | 0.2557 | 0.2557 | 0.0 | 0.13 Other | | 0.0275 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263896 Ave neighs/atom = 157.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01094380813, Press = 1.52212543359759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58390.726 -58390.726 -58673.09 -58673.09 273.0923 273.0923 45284.76 45284.76 -228.45349 -228.45349 34000 -58386.623 -58386.623 -58666.498 -58666.498 270.68444 270.68444 45291.342 45291.342 -256.56789 -256.56789 Loop time of 196.185 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.496 hours/ns, 5.097 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 | 195.86 | 195.86 | 195.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042254 | 0.042254 | 0.042254 | 0.0 | 0.02 Output | 0.00010074 | 0.00010074 | 0.00010074 | 0.0 | 0.00 Modify | 0.25602 | 0.25602 | 0.25602 | 0.0 | 0.13 Other | | 0.02749 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263902 Ave neighs/atom = 157.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055596102193, Press = 1.52087787283178 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58386.623 -58386.623 -58666.498 -58666.498 270.68444 270.68444 45291.342 45291.342 -256.56789 -256.56789 35000 -58392.829 -58392.829 -58676.418 -58676.418 274.27661 274.27661 45300.124 45300.124 -1850.987 -1850.987 Loop time of 196.455 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.571 hours/ns, 5.090 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 | 196.13 | 196.13 | 196.13 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042312 | 0.042312 | 0.042312 | 0.0 | 0.02 Output | 9.7453e-05 | 9.7453e-05 | 9.7453e-05 | 0.0 | 0.00 Modify | 0.25618 | 0.25618 | 0.25618 | 0.0 | 0.13 Other | | 0.02689 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263860 Ave neighs/atom = 157.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.083903672932, Press = 1.94528341169622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58392.829 -58392.829 -58676.418 -58676.418 274.27661 274.27661 45300.124 45300.124 -1850.987 -1850.987 36000 -58389.953 -58389.953 -58672.314 -58672.314 273.08874 273.08874 45309.167 45309.167 -2295.6863 -2295.6863 Loop time of 195.957 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.433 hours/ns, 5.103 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 | 195.63 | 195.63 | 195.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042038 | 0.042038 | 0.042038 | 0.0 | 0.02 Output | 9.605e-05 | 9.605e-05 | 9.605e-05 | 0.0 | 0.00 Modify | 0.25508 | 0.25508 | 0.25508 | 0.0 | 0.13 Other | | 0.02634 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.114365535699, Press = 1.39697463964371 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58389.953 -58389.953 -58672.314 -58672.314 273.08874 273.08874 45309.167 45309.167 -2295.6863 -2295.6863 37000 -58395.538 -58395.538 -58673.758 -58673.758 269.08337 269.08337 45315.071 45315.071 -3233.208 -3233.208 Loop time of 195.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.272 hours/ns, 5.118 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 | 195.06 | 195.06 | 195.06 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042095 | 0.042095 | 0.042095 | 0.0 | 0.02 Output | 9.3586e-05 | 9.3586e-05 | 9.3586e-05 | 0.0 | 0.00 Modify | 0.25385 | 0.25385 | 0.25385 | 0.0 | 0.13 Other | | 0.02633 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263888 Ave neighs/atom = 157.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.105467469413, Press = 1.14437208522059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58395.538 -58395.538 -58673.758 -58673.758 269.08337 269.08337 45315.071 45315.071 -3233.208 -3233.208 38000 -58391.92 -58391.92 -58672.229 -58672.229 271.10399 271.10399 45314.313 45314.313 -2963.1461 -2963.1461 Loop time of 195.198 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.222 hours/ns, 5.123 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 | 194.88 | 194.88 | 194.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04205 | 0.04205 | 0.04205 | 0.0 | 0.02 Output | 9.2454e-05 | 9.2454e-05 | 9.2454e-05 | 0.0 | 0.00 Modify | 0.25409 | 0.25409 | 0.25409 | 0.0 | 0.13 Other | | 0.02629 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263914 Ave neighs/atom = 157.98925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.100116416962, Press = 0.627449735425355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58391.92 -58391.92 -58672.229 -58672.229 271.10399 271.10399 45314.313 45314.313 -2963.1461 -2963.1461 39000 -58391.849 -58391.849 -58673.019 -58673.019 271.93702 271.93702 45301.334 45301.334 -1754.2951 -1754.2951 Loop time of 195.414 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.282 hours/ns, 5.117 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 | 195.09 | 195.09 | 195.09 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 0.02 Output | 9.4427e-05 | 9.4427e-05 | 9.4427e-05 | 0.0 | 0.00 Modify | 0.25472 | 0.25472 | 0.25472 | 0.0 | 0.13 Other | | 0.02625 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263886 Ave neighs/atom = 157.98575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.056526235617, Press = 0.60077607032977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58391.849 -58391.849 -58673.019 -58673.019 271.93702 271.93702 45301.334 45301.334 -1754.2951 -1754.2951 40000 -58392.55 -58392.55 -58679.6 -58679.6 277.62349 277.62349 45285.951 45285.951 -608.26978 -608.26978 Loop time of 196.009 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.447 hours/ns, 5.102 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 | 195.69 | 195.69 | 195.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.02 Output | 9.7664e-05 | 9.7664e-05 | 9.7664e-05 | 0.0 | 0.00 Modify | 0.25554 | 0.25554 | 0.25554 | 0.0 | 0.13 Other | | 0.0263 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263918 Ave neighs/atom = 157.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.062328140855, Press = 0.523258771546786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58392.55 -58392.55 -58679.6 -58679.6 277.62349 277.62349 45285.951 45285.951 -608.26978 -608.26978 41000 -58389.531 -58389.531 -58669.895 -58669.895 271.15789 271.15789 45282.615 45282.615 243.47377 243.47377 Loop time of 195.714 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.365 hours/ns, 5.109 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 | 195.39 | 195.39 | 195.39 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042167 | 0.042167 | 0.042167 | 0.0 | 0.02 Output | 9.8906e-05 | 9.8906e-05 | 9.8906e-05 | 0.0 | 0.00 Modify | 0.25519 | 0.25519 | 0.25519 | 0.0 | 0.13 Other | | 0.02632 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263890 Ave neighs/atom = 157.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023759437629, Press = 0.654159972143026 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58389.531 -58389.531 -58669.895 -58669.895 271.15789 271.15789 45282.615 45282.615 243.47377 243.47377 42000 -58394.991 -58394.991 -58677.047 -58677.047 272.79406 272.79406 45271.736 45271.736 669.05681 669.05681 Loop time of 195.422 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.284 hours/ns, 5.117 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 | 195.1 | 195.1 | 195.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042098 | 0.042098 | 0.042098 | 0.0 | 0.02 Output | 9.1081e-05 | 9.1081e-05 | 9.1081e-05 | 0.0 | 0.00 Modify | 0.25456 | 0.25456 | 0.25456 | 0.0 | 0.13 Other | | 0.02638 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263902 Ave neighs/atom = 157.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.021688672789, Press = 0.440316200705334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58394.991 -58394.991 -58677.047 -58677.047 272.79406 272.79406 45271.736 45271.736 669.05681 669.05681 43000 -58385.979 -58385.979 -58670.612 -58670.612 275.28668 275.28668 45257.389 45257.389 2511.1822 2511.1822 Loop time of 195.381 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.273 hours/ns, 5.118 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 | 195.06 | 195.06 | 195.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042285 | 0.042285 | 0.042285 | 0.0 | 0.02 Output | 9.8435e-05 | 9.8435e-05 | 9.8435e-05 | 0.0 | 0.00 Modify | 0.25487 | 0.25487 | 0.25487 | 0.0 | 0.13 Other | | 0.02633 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263916 Ave neighs/atom = 157.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030516062799, Press = 0.377610803043133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58385.979 -58385.979 -58670.612 -58670.612 275.28668 275.28668 45257.389 45257.389 2511.1822 2511.1822 44000 -58393.237 -58393.237 -58674.922 -58674.922 272.43482 272.43482 45243.559 45243.559 3979.1855 3979.1855 Loop time of 195.256 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.238 hours/ns, 5.121 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 | 194.93 | 194.93 | 194.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 0.02 Output | 9.3446e-05 | 9.3446e-05 | 9.3446e-05 | 0.0 | 0.00 Modify | 0.25427 | 0.25427 | 0.25427 | 0.0 | 0.13 Other | | 0.0263 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263904 Ave neighs/atom = 157.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055672997274, Press = 1.0031097965703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58393.237 -58393.237 -58674.922 -58674.922 272.43482 272.43482 45243.559 45243.559 3979.1855 3979.1855 45000 -58389.861 -58389.861 -58673.066 -58673.066 273.90476 273.90476 45257.269 45257.269 2702.569 2702.569 Loop time of 195.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.212 hours/ns, 5.124 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 | 194.84 | 194.84 | 194.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042021 | 0.042021 | 0.042021 | 0.0 | 0.02 Output | 9.6812e-05 | 9.6812e-05 | 9.6812e-05 | 0.0 | 0.00 Modify | 0.25518 | 0.25518 | 0.25518 | 0.0 | 0.13 Other | | 0.02646 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263908 Ave neighs/atom = 157.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.079647614458, Press = 1.64489361771441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58389.861 -58389.861 -58673.066 -58673.066 273.90476 273.90476 45257.269 45257.269 2702.569 2702.569 46000 -58390.952 -58390.952 -58673.234 -58673.234 273.0123 273.0123 45266.342 45266.342 1785.0758 1785.0758 Loop time of 195.081 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.189 hours/ns, 5.126 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 | 194.76 | 194.76 | 194.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042201 | 0.042201 | 0.042201 | 0.0 | 0.02 Output | 8.9047e-05 | 8.9047e-05 | 8.9047e-05 | 0.0 | 0.00 Modify | 0.25499 | 0.25499 | 0.25499 | 0.0 | 0.13 Other | | 0.02636 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263924 Ave neighs/atom = 157.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.112629704202, Press = 1.66570279365375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58390.952 -58390.952 -58673.234 -58673.234 273.0123 273.0123 45266.342 45266.342 1785.0758 1785.0758 47000 -58385.469 -58385.469 -58669.625 -58669.625 274.82522 274.82522 45272.764 45272.764 1850.9905 1850.9905 Loop time of 195.469 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.297 hours/ns, 5.116 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 | 195.14 | 195.14 | 195.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042113 | 0.042113 | 0.042113 | 0.0 | 0.02 Output | 9.6722e-05 | 9.6722e-05 | 9.6722e-05 | 0.0 | 0.00 Modify | 0.25534 | 0.25534 | 0.25534 | 0.0 | 0.13 Other | | 0.0264 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263922 Ave neighs/atom = 157.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.125458971799, Press = 1.80375097477238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58385.469 -58385.469 -58669.625 -58669.625 274.82522 274.82522 45272.764 45272.764 1850.9905 1850.9905 48000 -58390.243 -58390.243 -58674.318 -58674.318 274.74682 274.74682 45266.032 45266.032 1743.2162 1743.2162 Loop time of 195.731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.370 hours/ns, 5.109 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 | 195.41 | 195.41 | 195.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042196 | 0.042196 | 0.042196 | 0.0 | 0.02 Output | 9.057e-05 | 9.057e-05 | 9.057e-05 | 0.0 | 0.00 Modify | 0.25535 | 0.25535 | 0.25535 | 0.0 | 0.13 Other | | 0.02642 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263876 Ave neighs/atom = 157.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12545286564, Press = 2.07864441896524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58390.243 -58390.243 -58674.318 -58674.318 274.74682 274.74682 45266.032 45266.032 1743.2162 1743.2162 49000 -58393.198 -58393.198 -58673.758 -58673.758 271.34726 271.34726 45278.029 45278.029 472.62115 472.62115 Loop time of 195.601 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.334 hours/ns, 5.112 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 | 195.28 | 195.28 | 195.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042215 | 0.042215 | 0.042215 | 0.0 | 0.02 Output | 9.7273e-05 | 9.7273e-05 | 9.7273e-05 | 0.0 | 0.00 Modify | 0.25473 | 0.25473 | 0.25473 | 0.0 | 0.13 Other | | 0.02644 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.132543684075, Press = 2.55792535131888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58393.198 -58393.198 -58673.758 -58673.758 271.34726 271.34726 45278.029 45278.029 472.62115 472.62115 50000 -58384.88 -58384.88 -58673.507 -58673.507 279.14942 279.14942 45294.789 45294.789 -790.47586 -790.47586 Loop time of 195.165 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.213 hours/ns, 5.124 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 | 194.84 | 194.84 | 194.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041918 | 0.041918 | 0.041918 | 0.0 | 0.02 Output | 9.4207e-05 | 9.4207e-05 | 9.4207e-05 | 0.0 | 0.00 Modify | 0.25448 | 0.25448 | 0.25448 | 0.0 | 0.13 Other | | 0.02635 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263890 Ave neighs/atom = 157.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155322703531, Press = 2.46890082642314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58384.88 -58384.88 -58673.507 -58673.507 279.14942 279.14942 45294.789 45294.789 -790.47586 -790.47586 51000 -58391.966 -58391.966 -58674.664 -58674.664 273.41501 273.41501 45296.143 45296.143 -1350.315 -1350.315 Loop time of 197.514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.865 hours/ns, 5.063 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 | 197.19 | 197.19 | 197.19 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042436 | 0.042436 | 0.042436 | 0.0 | 0.02 Output | 0.00010313 | 0.00010313 | 0.00010313 | 0.0 | 0.00 Modify | 0.25774 | 0.25774 | 0.25774 | 0.0 | 0.13 Other | | 0.02656 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263888 Ave neighs/atom = 157.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159513157173, Press = 1.79743792753924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58391.966 -58391.966 -58674.664 -58674.664 273.41501 273.41501 45296.143 45296.143 -1350.315 -1350.315 52000 -58384.714 -58384.714 -58670.184 -58670.184 276.09644 276.09644 45300.18 45300.18 -1365.3435 -1365.3435 Loop time of 198.273 on 1 procs for 1000 steps with 8000 atoms Performance: 0.436 ns/day, 55.076 hours/ns, 5.044 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 | 197.94 | 197.94 | 197.94 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042809 | 0.042809 | 0.042809 | 0.0 | 0.02 Output | 0.0001876 | 0.0001876 | 0.0001876 | 0.0 | 0.00 Modify | 0.25867 | 0.25867 | 0.25867 | 0.0 | 0.13 Other | | 0.02666 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185155565264, Press = 1.06531348966473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58384.714 -58384.714 -58670.184 -58670.184 276.09644 276.09644 45300.18 45300.18 -1365.3435 -1365.3435 53000 -58393.81 -58393.81 -58673.451 -58673.451 270.45809 270.45809 45300.246 45300.246 -1521.3214 -1521.3214 Loop time of 197.742 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.928 hours/ns, 5.057 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 | 197.41 | 197.41 | 197.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042743 | 0.042743 | 0.042743 | 0.0 | 0.02 Output | 9.1021e-05 | 9.1021e-05 | 9.1021e-05 | 0.0 | 0.00 Modify | 0.25842 | 0.25842 | 0.25842 | 0.0 | 0.13 Other | | 0.02661 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263858 Ave neighs/atom = 157.98225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198389966866, Press = 0.513930304009677 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58393.81 -58393.81 -58673.451 -58673.451 270.45809 270.45809 45300.246 45300.246 -1521.3214 -1521.3214 54000 -58386.758 -58386.758 -58672.261 -58672.261 276.12806 276.12806 45303.355 45303.355 -1886.1514 -1886.1514 Loop time of 197.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.438 ns/day, 54.804 hours/ns, 5.069 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 | 196.97 | 196.97 | 196.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042273 | 0.042273 | 0.042273 | 0.0 | 0.02 Output | 9.9988e-05 | 9.9988e-05 | 9.9988e-05 | 0.0 | 0.00 Modify | 0.25686 | 0.25686 | 0.25686 | 0.0 | 0.13 Other | | 0.02662 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 Neighbor list builds = 0 Dangerous builds = 0 45284.1343649976 LAMMPS calculation completed