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 = 0.010 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2279146031 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_072689718616_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 44984.228 44984.228 8178.9815 8178.9815 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6461 -2906.6461 Loop time of 766.191 on 1 procs for 1000 steps with 8000 atoms Performance: 0.113 ns/day, 212.831 hours/ns, 1.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 764.31 | 764.31 | 764.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34677 | 0.34677 | 0.34677 | 0.0 | 0.05 Output | 0.0002875 | 0.0002875 | 0.0002875 | 0.0 | 0.00 Modify | 1.3601 | 1.3601 | 1.3601 | 0.0 | 0.18 Other | | 0.1736 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6461 -2906.6461 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91027 324.91027 45311.937 45311.937 534.92034 534.92034 Loop time of 789.764 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.379 hours/ns, 1.266 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.87 | 787.87 | 787.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35176 | 0.35176 | 0.35176 | 0.0 | 0.04 Output | 0.00027625 | 0.00027625 | 0.00027625 | 0.0 | 0.00 Modify | 1.3656 | 1.3656 | 1.3656 | 0.0 | 0.17 Other | | 0.1733 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54276e+06 ave 1.54276e+06 max 1.54276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542764 Ave neighs/atom = 192.8455 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91027 324.91027 45311.937 45311.937 534.92034 534.92034 3000 -58261.263 -58261.263 -58607.001 -58607.001 334.38458 334.38458 45318.348 45318.348 541.60584 541.60584 Loop time of 789.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.269 hours/ns, 1.267 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.47 | 787.47 | 787.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35074 | 0.35074 | 0.35074 | 0.0 | 0.04 Output | 0.00028856 | 0.00028856 | 0.00028856 | 0.0 | 0.00 Modify | 1.3674 | 1.3674 | 1.3674 | 0.0 | 0.17 Other | | 0.1744 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54287e+06 ave 1.54287e+06 max 1.54287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542868 Ave neighs/atom = 192.8585 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35636 314.35636 45301.466 45301.466 194.5364 194.5364 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.85026 -622.85026 Loop time of 788.847 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 219.124 hours/ns, 1.268 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 786.96 | 786.96 | 786.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34302 | 0.34302 | 0.34302 | 0.0 | 0.04 Output | 0.00027909 | 0.00027909 | 0.00027909 | 0.0 | 0.00 Modify | 1.3657 | 1.3657 | 1.3657 | 0.0 | 0.17 Other | | 0.1744 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54129e+06 ave 1.54129e+06 max 1.54129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541294 Ave neighs/atom = 192.66175 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.85026 -622.85026 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58883 311.58883 45277.835 45277.835 2064.4679 2064.4679 Loop time of 786.434 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 218.454 hours/ns, 1.272 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 784.56 | 784.56 | 784.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34266 | 0.34266 | 0.34266 | 0.0 | 0.04 Output | 0.0002876 | 0.0002876 | 0.0002876 | 0.0 | 0.00 Modify | 1.3594 | 1.3594 | 1.3594 | 0.0 | 0.17 Other | | 0.1736 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5408e+06 ave 1.5408e+06 max 1.5408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540804 Ave neighs/atom = 192.6005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.453333964894, Press = -588.386188493137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58883 311.58883 45277.835 45277.835 2064.4679 2064.4679 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77613 313.77613 45344.056 45344.056 -3761.2936 -3761.2936 Loop time of 789.141 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.206 hours/ns, 1.267 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.24 | 787.24 | 787.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34236 | 0.34236 | 0.34236 | 0.0 | 0.04 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 1.3876 | 1.3876 | 1.3876 | 0.0 | 0.18 Other | | 0.1747 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54269e+06 ave 1.54269e+06 max 1.54269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542688 Ave neighs/atom = 192.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734723732221, Press = -65.2098359782429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77613 313.77613 45344.056 45344.056 -3761.2936 -3761.2936 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44535 310.44535 45264.009 45264.009 3245.1571 3245.1571 Loop time of 793.224n 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.527 hours/ns, 1.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 788.36 | 788.36 | 788.36 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34931 | 0.34931 | 0.34931 | 0.0 | 0.04 Output | 0.00024052 | 0.00024052 | 0.00024052 | 0.0 | 0.00 Modify | 1.4132 | 1.4132 | 1.4132 | 0.0 | 0.18 Other | | 0.1744 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54147e+06 ave 1.54147e+06 max 1.54147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541470 Ave neighs/atom = 192.68375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95860564016, Press = -70.2984121142591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22883 332.22883 45325.297 45325.297 -755.15889 -755.15889 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.1973 336.1973 45304.331 45304.331 1835.3639 1835.3639 Loop time of 787.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 218.649 hours/ns, 1.270 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 785.22 | 785.22 | 785.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34993 | 0.34993 | 0.34993 | 0.0 | 0.04 Output | 0.0003561 | 0.0003561 | 0.0003561 | 0.0 | 0.00 Modify | 1.3937 | 1.3937 | 1.3937 | 0.0 | 0.18 Other | | 0.1728 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542152 Ave neighs/atom = 192.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100580105833, Press = 2.94370673534689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.1973 336.1973 45304.331 45304.331 1835.3639 1835.3639 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67614 334.67614 45335.777 45335.777 -1649.3947 -1649.3947 Loop time of 790.973 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.715 hours/ns, 1.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 789.04 | 789.04 | 789.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3521 | 0.3521 | 0.3521 | 0.0 | 0.04 Output | 0.00027527 | 0.00027527 | 0.00027527 | 0.0 | 0.00 Modify | 1.4066 | 1.4066 | 1.4066 | 0.0 | 0.18 Other | | 0.1735 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543236 Ave neighs/atom = 192.9045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004541285498, Press = -9.33279722595945 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67614 334.67614 45335.777 45335.777 -1649.3947 -1649.3947 10000 -58268.189 -58268.189 -58609.091 -58609.091 329.70726 329.70726 45313.439 45313.439 772.34101 772.34101 Loop time of 790.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.522 hours/ns, 1.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 788.34 | 788.34 | 788.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3522 | 0.3522 | 0.3522 | 0.0 | 0.04 Output | 0.00030451 | 0.00030451 | 0.00030451 | 0.0 | 0.00 Modify | 1.4117 | 1.4117 | 1.4117 | 0.0 | 0.18 Other | | 0.1732 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54219e+06 ave 1.54219e+06 max 1.54219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 00 0 Total # of neighbors = 1541010 Ave neighs/atom = 192.62625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120869810563, Press = -12.1460794369896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58310.03 -58310.03 -58636.806 -58636.806 316.04542 316.04542 45287.643 45287.643 919.88062 919.88062 11000 -58301.105 -58301.105 -58625.279 -58625.279 313.52929 313.52929 45324.449 45324.449 -1847.912 -1847.912 Loop time of 789.394 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.276 hours/ns, 1.267 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.49 | 787.49 | 787.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34102 | 0.34102 | 0.34102 | 0.0 | 0.04 Output | 0.00023816 | 0.00023816 | 0.00023816 | 0.0 | 0.00 Modify | 1.3874 | 1.3874 | 1.3874 | 0.0 | 0.18 Other | | 0.1731 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54093e+06 ave 1.54093e+06 max 1.54093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540926 Ave neighs/atom = 192.61575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120080359213, Press = -7.52624309174945 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58301.105 -58301.105 -58625.279 -58625.279 313.52929 313.52929 45324.449 45324.449 -1847.912 -1847.912 12000 -58309.29 -58309.29 -58632.424 -58632.424 312.52356 312.52356 45279.222 45279.222 1949.8252 1949.8252 Loop time of 791.878 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.966 hours/ns, 1.263 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 789.95 | 789.95 | 789.95 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34267 | 0.34267 | 0.34267 | 0.0 | 0.04 Output | 0.00024005 | 0.00024005 | 0.00024005 | 0.0 | 0.00 Modify | 1.4105 | 1.4105 | 1.4105 | 0.0 | 0.18 Other | | 0.1764 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54051e+06 ave 1.54051e+06 max 1.54051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540512 Ave neighs/atom = 192.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271701364234, Press = -2.88018876840293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58309.29 -58309.29 -58632.424 -58632.424 312.52356 312.52356 45279.222 45279.222 1949.8252 1949.8252 13000 -58302.27 -58302.27 -58627.443 -58627.443 314.49529 314.49529 45321.176 45321.176 -1612.8509 -1612.8509 Loop time of 794.461 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.684 hours/ns, 1.259 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 792.53 | 792.53 | 792.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34468 | 0.34468 | 0.34468 | 0.0 | 0.04 Output | 0.00024039 | 0.00024039 | 0.00024039 | 0.0 | 0.00 Modify | 1.4115 | 1.4115 | 1.4115 | 0.0 | 0.18 Other | | 0.1747 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54222e+06 ave 1.54222e+06 max 1.54222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542216 Ave neighs/atom = 192.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395675119688, Press = -12.1594866296292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58302.27 -58302.27 -58627.443 -58606.548 337.03416 337.03416 45282.413 45282.413 4137.8294 4137.8294 14000 -58260.823 -58260.823 -58608.578 -58608.578 336.33537 336.33537 45341.784 45341.784 -1800.235 -1800.235 Loop time of 800.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.391 hours/ns, 1.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 798.66 | 798.66 | 798.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35051 | 0.35051 | 0.35051 | 0.0 | 0.04 Output | 0.00024307 | 0.00024307 | 0.00024307 | 0.0 | 0.00 Modify | 1.4174 | 1.4174 | 1.4174 | 0.0 | 0.18 Other | | 0.1751 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54484e+06 ave 1.54484e+06 max 1.54484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544838 Ave neighs/atom = 193.10475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41688134165, Press = -0.126351237694195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.823 -58260.823 -58608.578 -58608.578 336.33537 336.33537 45341.784 45341.784 -1800.235 -1800.235 15000 -58273.969 -58273.969 -58613.469 -58613.469 328.35199 328.35199 45314.976 45314.976 227.52504 227.52504 Loop time of 799.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.977 hours/ns, 1.251 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 797.15 | 797.15 | 797.15 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35518 | 0.35518 | 0.35518 | 0.0 | 0.04 Output | 0.00023814 | 0.00023814 | 0.00023814 | 0.0 | 0.00 Modify | 1.4358 | 1.4358 | 1.4358 | 0.0 | 0.18 Other | | 0.1762 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54149e+06 ave 1.54149e+06 max 1.54149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541492 Ave neighs/atom = 192.6865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27228358313, Press = -7.60194809500678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58273.969 -58273.969 -58613.469 -58613.469 328.35199 328.35199 45314.976 45314.976 227.52504 227.52504 16000 -58265.747 -58265.747 -58611.792 -58611.792 334.68161 334.68161 45310.793 45310.793 992.74289 992.74289 Loop time of 792.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.115 hours/ns, 1.262 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.48 | 790.48 | 790.48 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35155 | 0.35155 | 0.35155 | 0.0 | 0.04 Output | 0.00023722 | 0.00023722 | 0.00023722 | 0.0 | 0.00 Modify | 1.4084 | 1.4084 | 1.4084 | 0.0 | 0.18 Other | | 0.1752 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542326 Ave neighs/atom = 192.79075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206058332075, Press = -0.489728344967497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58265.747 -58265.747 -58611.792 -58611.792 334.68161 334.68161 45310.793 45310.793 992.74289 992.74289 17000 -58261.091 -58261.091 -58609.638 -58609.638 337.10166 337.10166 45349.312 45349.312 -2640.8955 -2640.8955 Loop time of 796.251 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 221.181 hours/ns, 1.256 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 794.29 | 794.29 | 794.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35308 | 0.35308 | 0.35308 | 0.0 | 0.04 Output | 0.00023795 | 0.00023795 | 0.00023795 | 0.0 | 0.00 Modify | 1.4295 | 1.4295 | 1.4295 | 0.0 | 0.18 Other | | 0.1751 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54305e+06 ave 1.54305e+06 max 1.54305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543052 Ave neighs/atom = 192.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08197372908, Press = -4.3765699591227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58261.091 -58261.091 -58609.638 -58609.638 337.10166 337.10166 45349.312 45349.312 -2640.8955 -2640.8955 18000 -58265.52 -58265.52 -58607.015 -58607.015 330.28136 330.28136 45278.621 45278.621 4209.2954 4209.2954 Loop time of 794.435 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.676 hours/ns, 1.259 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 792.5 | 792.5 | 792.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35068 | 0.35068 | 0.35068 | 0.0 | 0.04 Output | 0.00024039 | 0.00024039 | 0.00024039 | 0.0 | 0.00 Modify | 1.4125 | 1.4125 | 1.4125 | 0.0 | 0.18 Other | | 0.1742 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54123e+06 ave 1.54123e+06 max 1.54123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541232 Ave neighs/atom = 192.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105494924384, Press = -8.17872498647347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58265.52 -58265.52 -58607.015 -58607.015 330.28136 330.28136 45278.621 45278.621 4209.2954 4209.2954 19000 -58266.476 -58266.476 -58607.568 -58607.568 329.89177 329.89177 45326.229 45326.229 -448.64515 -448.64515 Loop time of 793.749 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.486 hours/ns, 1.260 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 791.81 | 791.81 | 791.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35037 | 0.35037 | 0.35037 | 0.0 | 0.04 Output | 0.00033513 | 0.00033513 | 0.00033513 | 0.0 | 0.00 Modify | 1.4159 | 1.4159 | 1.4159 | 0.0 | 0.18 Other | | 0.1751 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54463e+06 ave 1.54463e+06 max 1.54463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544634 Ave neighs/atom = 193.07925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.222429282078, Press = 4.94036123607807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58266.476 -58266.476 -58607.568 -58607.568 329.89177 329.89177 45326.229 45326.229 -448.64515 -448.64515 20000 -58262.308 -58262.308 -58609.97 -58609.97 336.24568 336.24568 45338.678 45338.678 -1638.221 -1638.221 Loop time of 787.931 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 218.870 hours/ns, 1.269 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 786 | 786 | 786 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35107 | 0.35107 | 0.35107 | 0.0 | 0.04 Output | 0.00025164 | 0.00025164 | 0.00025164 | 0.0 | 0.00 Modify | 1.4081 | 1.4081 | 1.4081 | 0.0 | 0.18 Other | | 0.1733 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54196e+06 ave 1.54196e+06 max 1.54196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541956 Ave neighs/atom = 192.7445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276398070503, Press = -5.87992831200329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58262.308 -58262.308 -58609.97 -58609.97 336.24568 336.24568 45338.678 45338.678 -1638.221 -1638.221 21000 -58270.763 -58270.763 -58610.17 -58610.17 328.26117 328.26117 45297.759 45297.759 2218.3498 2218.3498 Loop time of 791.856 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.960 hours/ns, 1.263 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 789.9 | 789.9 | 789.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35351 | 0.35351 | 0.35351 | 0.0 | 0.04 Output | 0.00030718 | 0.00030718 | 0.00030718 | 0.0 | 0.00 Modify | 1.4236 | 1.4236 | 1.4236 | 0.0 | 0.18 Other | | 0.1752 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54166e+06 ave 1.54166e+06 max 1.54166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541658 Ave neighs/atom = 192.70725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303225827113, Press = -0.740724414021454 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58270.763 -58270.763 -58610.17 -58610.17 328.26117 328.26117 45297.759 45297.759 2218.3498 2218.3498 22000 -58265.062 -58265.062 -58609.403 -58609.403 333.03445 333.03445 45345.561 45345.561 -2255.1169 -2255.1169 Loop time of 790.181 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.495 hours/ns, 1.266 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 788.25 | 788.25 | 788.25 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35106 | 0.35106 | 0.35106 | 0.0 | 0.04 Output | 0.00027979 | 0.00027979 | 0.00027979 | 0.0 | 0.00 Modify | 1.407 | 1.407 | 1.407 | 0.0 | 0.18 Other | | 0.1729 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54335e+06 ave 1.54335e+06 max 1.54335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543352 Ave neighs/atom = 192.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276512315703, Press = -1.33382740519031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58265.062 -58265.062 -58609.403 -58609.403 333.03445 333.03445 45345.561 45345.561 -2255.1169 -2255.1169 23000 -58264.339 -58264.339 -58611.049 -58611.049 335.32581 335.32581 45308.076 45308.076 1207.8464 1207.8464 Loop time of 789.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.317 hours/ns, 1.267 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.61 | 787.61 | 787.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34923 | 0.34923 | 0.34923 | 0.0 | 0.04 Output | 0.00023767 | 0.00023767 | 0.00023767 | 0.0 | 0.00 Modify | 1.4046 | 1.4046 | 1.4046 | 0.0 | 0.18 Other | | 0.1733 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54113e+06 ave 1.54113e+06 max 1.54113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541132 Ave neighs/atom = 192.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.1821850013, Press = -6.00512376967821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58264.339 -58264.339 -58611.049 -58611.049 335.32581 335.32581 45308.076 45308.076 1207.8464 1207.8464 24000 -58269.964 -58269.964 -58614.324 -58614.324 333.05147 333.05147 45297.824 45297.824 2009.0416 2009.0416 Loop time of 792.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.006 hours/ns, 1.263 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.08 | 790.08 | 790.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35101 | 0.35101 | 0.35101 | 0.0 | 0.04 Output | 0.0002339 | 0.0002339 | 0.0002339 | 0.0 | 0.00 Modify | 1.4178 | 1.4178 | 1.4178 | 0.0 | 0.18 Other | | 0.176 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542326 Ave neighs/atom = 192.79075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136473719303, Press = 6.81771469685643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58269.964 -58269.964 -58614.324 -58614.324 333.05147 333.05147 45297.824 45297.824 2009.0416 2009.0416 25000 -58264.726 -58264.726 -58608.515 -58608.515 332.49941 332.49941 45355.243 45355.243 -3138.2183 -3138.2183 Loop time of 797.329 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.480 hours/ns, 1.254 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 795.37 | 795.37 | 795.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35289 | 0.35289 | 0.35289 | 0.0 | 0.04 Output | 0.00023983 | 0.00023983 | 0.00023983 | 0.0 | 0.00 Modify | 1.4297 | 1.4297 | 1.4297 | 0.0 | 0.18 Other | | 0.1741 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5435e+06 ave 1.5435e+06 max 1.5435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543500 Ave neighs/atom = 192.9375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136084006127, Press = -4.41619647084571 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58264.726 -58264.726 -58608.515 -58608.515 332.49941 332.49941 45355.243 45355.243 -3138.2183 -3138.2183 26000 -58257.548 -58257.548 -58605.142 -58605.142 336.18023 336.18023 45305.606 45305.606 1925.3002 1925.3002 Loop time of 800.843 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.456 hours/ns, 1.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 798.88 | 798.88 | 798.88 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35214 | 0.35214 | 0.35214 | 0.0 | 0.04 Output | 0.00024106 | 0.00024106 | 0.00024106 | 0.0 | 0.00 Modify | 1.4334 | 1.4334 | 1.4334 | 0.0 | 0.18 Other | | 0.1754 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54073e+06 ave 1.54073e+06 max 1.54073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540730 Ave neighs/atom = 192.59125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.157966604719, Press = -1.25566529543582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58257.548 -58257.548 -58605.142 -58605.142 336.18023 336.18023 45305.606 45305.606 1925.3002 1925.3002 27000 -58266.298 -58266.298 -58613.845 -58613.845 336.13455 336.13455 45333.737 45333.737 -1308.1691 -1308.1691 Loop time of 802.549 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.930 hours/ns, 1.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 800.58 | 800.58 | 800.58 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35292 | 0.35292 | 0.35292 | 0.0 | 0.04 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 1.443 | 1.443 | 1.443 | 0.0 | 0.18 Other | | 0.1769 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54368e+06 ave 1.54368e+06 max 1.54368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543676 Ave neighs/atom = 192.9595 Neighbor list builds = 0 Dangerous builds = 0 45321.7494163094 LAMMPS calculation completed 15674 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58305.648 -58305.648 -58629.701 -58629.701 313.41185 313.41185 45294.929 45294.929 624.23486 624.23486 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882256 -27.882256 Loop time of 802.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.866 hours/ns, 1.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 800.37 | 800.37 | 800.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34486 | 0.34486 | 0.34486 | 0.0 | 0.04 Output | 0.00023471 | 0.00023471 | 0.00023471 | 0.0 | 0.00 Modify | 1.4257 | 1.4257 | 1.4257 | 0.0 | 0.18 Other | | 0.1767 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54194e+06 ave 1.54194e+06 max 1.54194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541942 Ave neighs/atom = 192.74275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964831323917, Press = -2.2180266690607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882256 -27.882256 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54358 309.54358 45295.854 45295.854 539.89102 539.89102 Loop time of 799.639 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.122 hours/ns, 1.251 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 797.7 | 797.7 | 797.7 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34588 | 0.34588 | 0.34588 | 0.0 | 0.04 Output | 0.00023449 | 0.00023449 | 0.00023449 | 0.0 | 0.00 Modify | 1.4213 | 1.4213 | 1.4213 | 0.0 | 0.18 Other | | 0.1763 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54111e+06 ave 1.54111e+06 max 1.54111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541108 Ave neighs/atom = 192.6385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973707329177, Press = -2.1296941623459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54358 309.54358 45295.854 45295.854 539.89102 539.89102 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.011 313.011 45308.477 45308.477 -569.4912 -569.4912 Loop time of 792 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.000 hours/ns, 1.263 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.07 | 790.07 | 790.07 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34427 | 0.34427 | 0.34427 | 0.0 | 0.04 Output | 0.00028879 | 0.00028879 | 0.00028879 | 0.0 | 0.00 Modify | 1.4143 | 1.4143 | 1.4143 | 0.0 | 0.18 Other | | 0.1756 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541812 Ave neighs/atom = 192.7265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953651457548, Press = -2.32745324244445 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.011 313.011 45308.477 45308.477 -569.4912 -569.4912 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.7974 660.7974 Loop time of 800.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.417 hours/ns, 1.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 798.76 | 798.76 | 798.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3438 | 0.3438 | 0.3438 | 0.0 | 0.04 Output | 0.00029042 | 0.00029042 | 0.00029042 | 0.0 | 0.00 Modify | 1.4219 | 1.4219 | 1.4219 | 0.0 | 0.18 Other | | 0.1755 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540876 Ave neighs/atom = 192.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935067016031, Press = -1.23049242611873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.7974 660.7974 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55262 313.55262 45307.385 45307.385 -586.94176 -586.94176 Loop time of 803.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 223.133 hours/ns, 1.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 801.33 | 801.33 | 801.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34346 | 0.34346 | 0.34346 | 0.0 | 0.04 Output | 0.00023497 | 0.00023497 | 0.00023497 | 0.0 | 0.00 Modify | 1.4264 | 1.4264 | 1.4264 | 0.0 | 0.18 Other | | 0.1781 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541428 Ave neighs/atom = 192.6785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91195673509, Press = -3.28979577179783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55262 313.55262 45307.385 45307.385 -586.94176 -586.94176 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.85091 309.85091 45304.595 45304.595 -804.72162 -804.72162 Loop time of 804.842 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 223.567 hours/ns, 1.242 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 802.87 | 802.87 | 802.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34767 | 0.34767 | 0.34767 | 0.0 | 0.04 Output | 0.00023652 | 0.00023652 | 0.00023652 | 0.0 | 0.00 Modify | 1.4467 | 1.4467 | 1.4467 | 0.0 | 0.18 Other | | 0.1777 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54081e+06 ave 1.54081e+06 max 1.54081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540812 Ave neighs/atom = 192.6015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856152000363, Press = 0.448629895187964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.85091 309.85091 45304.595 45304.595 -804.72162 -804.72162 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30226 316.30226 45265.697 45265.697 3158.6024 3158.6024 Loop time of 812.612 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 225.726 hours/ns, 1.231 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 810.63 | 810.63 | 810.63 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34665 | 0.34665 | 0.34665 | 0.0 | 0.04 Output | 0.00023572 | 0.00023572 | 0.00023572 | 0.0 | 0.00 Modify | 1.4546 | 1.4546 | 1.4546 | 0.0 | 0.18 Other | | 0.1793 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540478 Ave neighs/atom = 192.55975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856942425877, Press = -3.70906929179608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30226 316.30226 45265.697 45265.697 3158.6024 3158.6024 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87304 310.87304 45338.406 45338.406 -3437.9092 -3437.9092 Loop time of 811.406 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 225.390 hours/ns, 1.232 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 809.44 | 809.44 | 809.44 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3451 | 0.3451 | 0.3451 | 0.0 | 0.04 Output | 0.00023527 | 0.00023527 | 0.00023527 | 0.0 | 0.00 Modify | 1.4452 | 1.4452 | 1.4452 | 0.0 | 0.18 Other | | 0.1778 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54315e+06 ave 1.54315e+06 max 1.54315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543150 Ave neighs/atom = 192.89375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846567380873, Press = -1.60196088093353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87304 310.87304 45338.406 45338.406 -3437.9092 -3437.9092 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.063 45289.063 1067.3383 1067.3383 Loop time of 811.425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 225.396 hours/ns, 1.232 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 809.43 | 809.43 | 809.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35008 | 0.35008 | 0.35008 | 0.0 | 0.04 Output | 0.00023541 | 0.00023541 | 0.00023541 | 0.0 | 0.00 Modify | 1.4623 | 1.4623 | 1.4623 | 0.0 | 0.18 Other | | 0.1785 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53917e+06 ave 1.53917e+06 max 1.53917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539172 Ave neighs/atom = 192.3965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873217304974, Press = -1.24303441178338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.063 45289.063 1067.3383 1067.3383 37000 -58307.772 -58307.772 -58634.026 -58634.026 315.54116 315.54116 45305.084 45305.084 -578.56307 -578.56307 Loop time of 806.815 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.115 hours/ns, 1.239 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 804.84 | 804.84 | 804.84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34815 | 0.34815 | 0.34815 | 0.0 | 0.04 Output | 0.00028737 | 0.00028737 | 0.00028737 | 0.0 | 0.00 Modify | 1.4479 | 1.4479 | 1.4479 | 0.0 | 0.18 Other | | 0.1791 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541668 Ave neighs/atom = 192.7085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875884925609, Press = -2.2820235609681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58307.772 -58307.772 -58634.026 -58634.026 315.54116 315.54116 45305.084 45305.084 -578.56307 -578.56307 38000 -58307.254 -58307.254 -58630.236 -58630.236 312.37583 312.37583 45300.591 45300.591 31.206465 31.206465 Loop time of 810.636 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 225.177 hours/ns, 1.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 808.67 | 808.67 | 808.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34664 | 0.34664 | 0.34664 | 0.0 | 0.04 Output | 0.00049794 | 0.00049794 | 0.00049794 | 0.0 | 0.00 Modify | 1.4459 | 1.4459 | 1.4459 | 0.0 | 0.18 Other | | 0.1781 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540880 Ave neighs/atom = 192.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895782516305, Press = -1.03144340467786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58307.254 -58307.254 -58630.236 -58630.236 312.37583 312.37583 45300.591 45300.591 31.206465 31.206465 39000 -58308.287 -58308.287 -58631.514 -58631.514 312.61407 312.61407 45295.464 45295.464 436.0563 436.0563 Loop time of 810.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 225.077 hours/ns, 1.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 808.3 | 808.3 | 808.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34717 | 0.34717 | 0.34717 | 0.0 | 0.04 Output | 0.00023657 | 0.00023657 | 0.00023657 | 0.0 | 0.00 Modify | 1.455 | 1.455 | 1.455 | 0.0 | 0.18 Other | | 0.1778 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54134e+06 ave 1.54134e+06 max 1.54134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541336 Ave neighs/atom = 192.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874915910545, Press = -2.25696744568336 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58308.287 -58308.287 -58631.514 -58631.514 312.61407 312.61407 45295.464 45295.464 436.0563 436.0563 40000 -58307.885 -58307.885 -58635.234 -58635.234 316.59994 316.59994 45317.389 45317.389 -1844.0676 -1844.0676 Loop time of 807.449 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.291 hours/ns, 1.238 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 805.47 | 805.47 | 805.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34634 | 0.34634 | 0.34634 | 0.0 | 0.04 Output | 0.00023347 | 0.00023347 | 0.00023347 | 0.0 | 0.00 Modify | 1.4526 | 1.4526 | 1.4526 | 0.0 | 0.18 Other | | 0.1779 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54125e+06 ave 1.54125e+06 max 1.54125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541250 Ave neighs/atom = 192.65625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890065121108, Press = -1.03776660717831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58307.885 -58307.885 -58635.234 -58635.234 316.59994 316.59994 45317.389 45317.389 -1844.0676 -1844.0676 41000 -58312.211 -58312.211 -58634.113 -58634.113 311.33222 311.33222 45273.102 45273.102 2459.0902 2459.0902 Loop time of 797.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.665 hours/ns, 1.253 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 796.04 | 796.04 | 796.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34107 | 0.34107 | 0.34107 | 0.0 | 0.04 Output | 0.00035587 | 0.00035587 | 0.00035587 | 0.0 | 0.00 Modify | 1.4372 | 1.4372 | 1.4372 | 0.0 | 0.18 Other | | 0.177 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54013e+06 ave 1.54013e+06 max 1.54013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540128 Ave neighs/atom = 192.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891427879415, Press = -1.37620094870246 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58312.211 -58312.211 -58634.113 -58634.113 311.33222 311.33222 45273.102 45273.102 2459.0902 2459.0902 42000 -58298.469 -58298.469 -58625.458 -58625.458 316.25246 316.25246 45331.196 45331.196 -2383.9621 -2383.9621 Loop time of 797.978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.661 hours/ns, 1.253 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 796.03 | 796.03 | 796.03 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34329 | 0.34329 | 0.34329 | 0.0 | 0.04 Output | 0.00023294 | 0.00023294 | 0.00023294 | 0.0 | 0.00 Modify | 1.4277 | 1.4277 | 1.4277 | 0.0 | 0.18 Other | | 0.1755 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54212e+06 ave 1.54212e+06 max 1.54212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542124 Ave neighs/atom = 192.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912814446824, Press = -2.56358233988108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58298.469 -58298.469 -58625.458 -58625.458 316.25246 316.25246 45331.196 45331.196 -2383.9621 -2383.9621 43000 -58307.551 -58307.551 -58629.241 -58629.241 311.1269 311.1269 45285.07 45285.07 1661.162 1661.162 Loop time of 805.932 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 223.870 hours/ns, 1.241 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 803.94 | 803.94 | 803.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34827 | 0.34827 | 0.34827 | 0.0 | 0.04 Output | 0.0002455 | 0.0002455 | 0.0002455 | 0.0 | 0.00 Modify | 1.4675 | 1.4675 | 1.4675 | 0.0 | 0.18 Other | | 0.1785 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54055e+06 ave 1.54055e+06 max 1.54055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540548 Ave neighs/atom = 192.5685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944451480662, Press = 1.13038330432601 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58307.551 -58307.551 -58629.241 -58629.241 311.1269 311.1269 45285.07 45285.07 1661.162 1661.162 44000 -58308.296 -58308.296 -58631.104 -58631.104 312.2084 312.2084 45290.809 45290.809 1000.773 1000.773 Loop time of 800.853 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.459 hours/ns, 1.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 798.9 | 798.9 | 798.9 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34485 | 0.34485 | 0.34485 | 0.0 | 0.04 Output | 0.00030861 | 0.00030861 | 0.00030861 | 0.0 | 0.00 Modify | 1.4356 | 1.4356 | 1.4356 | 0.0 | 0.18 Other | | 0.1768 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542148 Ave neighs/atom = 192.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959887231057, Press = -3.95098222594208 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58308.296 -58308.296 -58631.104 -58631.104 312.2084 312.2084 45290.809 45290.809 1000.773 1000.773 45000 -58303.298 -58303.298 -58632.587 -58632.587 318.47646 318.47646 45316.508 45316.508 -1463.3909 -1463.3909 Loop time of 798.037 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.677 hours/ns, 1.253 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 796.08 | 796.08 | 796.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34283 | 0.34283 | 0.34283 | 0.0 | 0.04 Output | 0.00024036 | 0.00024036 | 0.00024036 | 0.0 | 0.00 Modify | 1.4357 | 1.4357 | 1.4357 | 0.0 | 0.18 Other | | 0.1766 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54183e+06 ave 1.54183e+06 max 1.54183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541826 Ave neighs/atom = 192.72825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966984821293, Press = -0.578282813406765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58303.298 -58303.298 -58632.587 -58632.587 318.47646 318.47646 45316.508 45316.508 -1463.3909 -1463.3909 46000 -58308.799 -58308.799 -58633.711 -58633.711 314.24212 314.24212 45288.963 45288.963 1019.3879 1019.3879 Loop time of 801.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.611 hours/ns, 1.248 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 799.43 | 799.43 | 799.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34599 | 0.34599 | 0.34599 | 0.0 | 0.04 Output | 0.00023868 | 0.00023868 | 0.00023868 | 0.0 | 0.00 Modify | 1.4437 | 1.4437 | 1.4437 | 0.0 | 0.18 Other | | 0.177 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540574 Ave neighs/atom = 192.57175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.007398965814, Press = -1.40637489943372 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58308.799 -58308.799 -58633.711 -58633.711 314.24212 314.24212 45288.963 45288.963 1019.3879 1019.3879 47000 -58300.496 -58300.496 -58624.253 -58624.253 313.12603 313.12603 45317.616 45317.616 -1150.2154 -1150.2154 Loop time of 801.127 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.535 hours/ns, 1.248 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 799.16 | 799.16 | 799.16 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34632 | 0.34632 | 0.34632 | 0.0 | 0.04 Output | 0.00023482 | 0.00023482 | 0.00023482 | 0.0 | 0.00 Modify | 1.4449 | 1.4449 | 1.4449 | 0.0 | 0.18 Other | | 0.1773 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5417e+06 ave 1.5417e+06 max 1.5417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541696 Ave neighs/atom = 192.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.030013253566, Press = -1.76032703187494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58300.496 -58300.496 -58624.253 -58624.253 313.12603 313.12603 45317.616 45317.616 -1150.2154 -1150.2154 48000 -58306.632 -58306.632 -58628.221 -58628.221 311.02816 311.02816 45291.085 45291.085 1236.1429 1236.1429 Loop time of 809.588 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.886 hours/ns, 1.235 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 807.61 | 807.61 | 807.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34633 | 0.34633 | 0.34633 | 0.0 | 0.04 Output | 0.00023523 | 0.00023523 | 0.00023523 | 0.0 | 0.00 Modify | 1.4528 | 1.4528 | 1.4528 | 0.0 | 0.18 Other | | 0.178 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54169e+06 ave 1.54169e+06 max 1.54169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541692 Ave neighs/atom = 192.7115 Neighbor list builds = 0 Dangerous builds = 0 45300.9579455486 LAMMPS calculation completed