LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2279146031 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_134206624109_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 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.228 44984.228 7687.9728 7687.9728 1000 -58284.033 -58284.033 -58608.893 -58608.893 314.19349 314.19349 45347.549 45347.549 -2971.4628 -2971.4628 Loop time of 111.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.776 ns/day, 30.947 hours/ns, 8.976 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.06 | 111.06 | 111.06 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054351 | 0.054351 | 0.054351 | 0.0 | 0.05 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.25826 | 0.25826 | 0.25826 | 0.0 | 0.23 Other | | 0.0392 | | | 0.04 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 -58284.033 -58284.033 -58608.893 -58608.893 314.19349 314.19349 45347.549 45347.549 -2971.4628 -2971.4628 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82926 304.82926 45287.317 45287.317 987.14063 987.14063 Loop time of 139.114 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.643 hours/ns, 7.188 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.79 | 138.79 | 138.79 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051078 | 0.051078 | 0.051078 | 0.0 | 0.04 Output | 0.00010593 | 0.00010593 | 0.00010593 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.18 Other | | 0.02845 | | | 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: 1.54165e+06 ave 1.54165e+06 max 1.54165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541646 Ave neighs/atom = 192.70575 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 -58317.375 -58317.375 -58632.554 -58632.554 304.82926 304.82926 45287.317 45287.317 987.14063 987.14063 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35636 314.35636 45301.466 45301.466 194.5364 194.5364 Loop time of 139.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.664 hours/ns, 7.184 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.87 | 138.87 | 138.87 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050593 | 0.050593 | 0.050593 | 0.0 | 0.04 Output | 0.00011225 | 0.00011225 | 0.00011225 | 0.0 | 0.00 Modify | 0.24539 | 0.24539 | 0.24539 | 0.0 | 0.18 Other | | 0.02874 | | | 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: 1.54178e+06 ave 1.54178e+06 max 1.54178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541780 Ave neighs/atom = 192.7225 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 -58261.263 -58261.263 -58607.001 -58607.001 334.38458 334.38458 45318.348 45318.348 541.60584 541.60584 4000 -58264.441 -58264.441 -58609.873 -58609.873 334.08987 334.08987 45332.215 45332.215 -888.73633 -888.73633 Loop time of 139.544 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.762 hours/ns, 7.166 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.22 | 139.22 | 139.22 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050078 | 0.050078 | 0.050078 | 0.0 | 0.04 Output | 0.0001108 | 0.0001108 | 0.0001108 | 0.0 | 0.00 Modify | 0.24511 | 0.24511 | 0.24511 | 0.0 | 0.18 Other | | 0.02957 | | | 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: 1.54295e+06 ave 1.54295e+06 max 1.54295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542950 Ave neighs/atom = 192.86875 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 -58264.441 -58264.441 -58609.873 -58609.873 334.08987 334.08987 45332.215 45332.215 -888.73633 -888.73633 5000 -58269.842 -58269.842 -58606.455 -58606.455 325.55961 325.55961 45299.415 45299.415 2190.7249 2190.7249 Loop time of 139.574 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.770 hours/ns, 7.165 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.25 | 139.25 | 139.25 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050297 | 0.050297 | 0.050297 | 0.0 | 0.04 Output | 8.4538e-05 | 8.4538e-05 | 8.4538e-05 | 0.0 | 0.00 Modify | 0.24623 | 0.24623 | 0.24623 | 0.0 | 0.18 Other | | 0.02893 | | | 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 = 1541806 Ave neighs/atom = 192.72575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.32705722411, Press = -479.945800380317 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 -58269.842 -58269.842 -58606.455 -58606.455 325.55961 325.55961 45299.415 45299.415 2190.7249 2190.7249 6000 -58259.022 -58259.022 -58605.632 -58605.632 335.22858 335.22858 45349.425 45349.425 -2325.0758 -2325.0758 Loop time of 139.911 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.864 hours/ns, 7.147 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.58 | 139.58 | 139.58 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050061 | 0.050061 | 0.050061 | 0.0 | 0.04 Output | 8.8285e-05 | 8.8285e-05 | 8.8285e-05 | 0.0 | 0.00 Modify | 0.25359 | 0.25359 | 0.25359 | 0.0 | 0.18 Other | | 0.02885 | | | 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: 1.544e+06 ave 1.544e+06 max 1.544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544004 Ave neighs/atom = 193.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727260692453, Press = 38.671336633497 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 -58259.022 -58259.022 -58605.632 -58605.632 335.22858 335.22858 45349.425 45349.425 -2325.0758 -2325.0758 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22883 332.22883 45325.297 45325.297 -755.15889 -755.15889 Loop time of 139.712 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.809 hours/ns, 7.158 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.38 | 139.38 | 139.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05029 | 0.05029 | 0.05029 | 0.0 | 0.04 Output | 8.6442e-05 | 8.6442e-05 | 8.6442e-05 | 0.0 | 0.00 Modify | 0.2535 | 0.2535 | 0.2535 | 0.0 | 0.18 Other | | 0.02893 | | | 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 139.635 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.787 hours/ns, 7.162 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.3 | 139.3 | 139.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050033 | 0.050033 | 0.050033 | 0.0 | 0.04 Output | 8.3076e-05 | 8.3076e-05 | 8.3076e-05 | 0.0 | 0.00 Modify | 0.25365 | 0.25365 | 0.25365 | 0.0 | 0.18 Other | | 0.02882 | | | 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 139.935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.871 hours/ns, 7.146 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.6 | 139.6 | 139.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050165 | 0.050165 | 0.050165 | 0.0 | 0.04 Output | 8.2675e-05 | 8.2675e-05 | 8.2675e-05 | 0.0 | 0.00 Modify | 0.25327 | 0.25327 | 0.25327 | 0.0 | 0.18 Other | | 0.02878 | | | 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 139.699 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.805 hours/ns, 7.158 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.37 | 139.37 | 139.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050222 | 0.050222 | 0.050222 | 0.0 | 0.04 Output | 8.6132e-05 | 8.6132e-05 | 8.6132e-05 | 0.0 | 0.00 Modify | 0.25331 | 0.25331 | 0.25331 | 0.0 | 0.18 Other | | 0.02872 | | | 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 0 Total # of neighbors = 1542190 Ave neighs/atom = 192.77375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114247130325, Press = -11.0890590864371 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 -58268.189 -58268.189 -58609.091 -58609.091 329.70726 329.70726 45313.439 45313.439 772.34101 772.34101 11000 -58258.609 -58258.609 -58606.76 -58606.76 336.71918 336.71918 45324.824 45324.824 -107.29863 -107.29863 Loop time of 139.923 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.868 hours/ns, 7.147 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.59 | 139.59 | 139.59 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050273 | 0.050273 | 0.050273 | 0.0 | 0.04 Output | 8.7163e-05 | 8.7163e-05 | 8.7163e-05 | 0.0 | 0.00 Modify | 0.25333 | 0.25333 | 0.25333 | 0.0 | 0.18 Other | | 0.02873 | | | 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: 1.54308e+06 ave 1.54308e+06 max 1.54308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543084 Ave neighs/atom = 192.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.138355674409, Press = -0.373194231865628 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 -58258.609 -58258.609 -58606.76 -58606.76 336.71918 336.71918 45324.824 45324.824 -107.29863 -107.29863 12000 -58267.492 -58267.492 -58609.965 -58609.965 331.2273 331.2273 45353.588 45353.588 -3130.4805 -3130.4805 Loop time of 139.538 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.760 hours/ns, 7.167 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.21 | 139.21 | 139.21 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050294 | 0.050294 | 0.050294 | 0.0 | 0.04 Output | 8.2515e-05 | 8.2515e-05 | 8.2515e-05 | 0.0 | 0.00 Modify | 0.25347 | 0.25347 | 0.25347 | 0.0 | 0.18 Other | | 0.02874 | | | 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 = 1542222 Ave neighs/atom = 192.77775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.298350668347, Press = -16.333505222887 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 -58267.492 -58267.492 -58609.965 -58609.965 331.2273 331.2273 45353.588 45353.588 -3130.4805 -3130.4805 13000 -58258.071 -58258.071 -58606.548 -58606.548 337.03416 337.03416 45282.413 45282.413 4137.8294 4137.8294 Loop time of 139.593 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.776 hours/ns, 7.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.26 | 139.26 | 139.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050321 | 0.050321 | 0.050321 | 0.0 | 0.04 Output | 8.2485e-05 | 8.2485e-05 | 8.2485e-05 | 0.0 | 0.00 Modify | 0.25401 | 0.25401 | 0.25401 | 0.0 | 0.18 Other | | 0.02864 | | | 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: 1.54071e+06 ave 1.54071e+06 max 1.54071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540708 Ave neighs/atom = 192.5885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437452222179, Press = -3.20870807833199 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 -58258.071 -58258.071 -58606.548 -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 139.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.858 hours/ns, 7.148 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.56 | 139.56 | 139.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050412 | 0.050412 | 0.050412 | 0.0 | 0.04 Output | 8.8236e-05 | 8.8236e-05 | 8.8236e-05 | 0.0 | 0.00 Modify | 0.25357 | 0.25357 | 0.25357 | 0.0 | 0.18 Other | | 0.02883 | | | 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 139.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.844 hours/ns, 7.151 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.51 | 139.51 | 139.51 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 0.04 Output | 8.1663e-05 | 8.1663e-05 | 8.1663e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 0.18 Other | | 0.02871 | | | 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 139.661 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.795 hours/ns, 7.160 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.33 | 139.33 | 139.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050233 | 0.050233 | 0.050233 | 0.0 | 0.04 Output | 8.9388e-05 | 8.9388e-05 | 8.9388e-05 | 0.0 | 0.00 Modify | 0.25331 | 0.25331 | 0.25331 | 0.0 | 0.18 Other | | 0.02872 | | | 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 139.653 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.793 hours/ns, 7.161 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.32 | 139.32 | 139.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 0.04 Output | 8.5981e-05 | 8.5981e-05 | 8.5981e-05 | 0.0 | 0.00 Modify | 0.25385 | 0.25385 | 0.25385 | 0.0 | 0.18 Other | | 0.02878 | | | 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 139.577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.771 hours/ns, 7.165 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.24 | 139.24 | 139.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050329 | 0.050329 | 0.050329 | 0.0 | 0.04 Output | 8.1263e-05 | 8.1263e-05 | 8.1263e-05 | 0.0 | 0.00 Modify | 0.25388 | 0.25388 | 0.25388 | 0.0 | 0.18 Other | | 0.02865 | | | 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 139.715 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.810 hours/ns, 7.157 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.38 | 139.38 | 139.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05017 | 0.05017 | 0.05017 | 0.0 | 0.04 Output | 8.6432e-05 | 8.6432e-05 | 8.6432e-05 | 0.0 | 0.00 Modify | 0.25379 | 0.25379 | 0.25379 | 0.0 | 0.18 Other | | 0.02857 | | | 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 139.639 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.789 hours/ns, 7.161 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.31 | 139.31 | 139.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050161 | 0.050161 | 0.050161 | 0.0 | 0.04 Output | 8.8436e-05 | 8.8436e-05 | 8.8436e-05 | 0.0 | 0.00 Modify | 0.25413 | 0.25413 | 0.25413 | 0.0 | 0.18 Other | | 0.02877 | | | 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 139.589 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.775 hours/ns, 7.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.26 | 139.26 | 139.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050179 | 0.050179 | 0.050179 | 0.0 | 0.04 Output | 8.3546e-05 | 8.3546e-05 | 8.3546e-05 | 0.0 | 0.00 Modify | 0.25381 | 0.25381 | 0.25381 | 0.0 | 0.18 Other | | 0.02871 | | | 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 139.942 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.873 hours/ns, 7.146 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.61 | 139.61 | 139.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050172 | 0.050172 | 0.050172 | 0.0 | 0.04 Output | 8.6282e-05 | 8.6282e-05 | 8.6282e-05 | 0.0 | 0.00 Modify | 0.25404 | 0.25404 | 0.25404 | 0.0 | 0.18 Other | | 0.02875 | | | 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 139.853 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.848 hours/ns, 7.150 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.52 | 139.52 | 139.52 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050168 | 0.050168 | 0.050168 | 0.0 | 0.04 Output | 8.6843e-05 | 8.6843e-05 | 8.6843e-05 | 0.0 | 0.00 Modify | 0.254 | 0.254 | 0.254 | 0.0 | 0.18 Other | | 0.02868 | | | 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 139.904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.862 hours/ns, 7.148 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.57 | 139.57 | 139.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050185 | 0.050185 | 0.050185 | 0.0 | 0.04 Output | 8.491e-05 | 8.491e-05 | 8.491e-05 | 0.0 | 0.00 Modify | 0.25356 | 0.25356 | 0.25356 | 0.0 | 0.18 Other | | 0.02867 | | | 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 139.905 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.863 hours/ns, 7.148 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.57 | 139.57 | 139.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050257 | 0.050257 | 0.050257 | 0.0 | 0.04 Output | 8.6232e-05 | 8.6232e-05 | 8.6232e-05 | 0.0 | 0.00 Modify | 0.25388 | 0.25388 | 0.25388 | 0.0 | 0.18 Other | | 0.02871 | | | 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 139.674 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.798 hours/ns, 7.160 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.34 | 139.34 | 139.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050265 | 0.050265 | 0.050265 | 0.0 | 0.04 Output | 7.9609e-05 | 7.9609e-05 | 7.9609e-05 | 0.0 | 0.00 Modify | 0.25386 | 0.25386 | 0.25386 | 0.0 | 0.18 Other | | 0.02878 | | | 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 139.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.833 hours/ns, 7.153 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.47 | 139.47 | 139.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050235 | 0.050235 | 0.050235 | 0.0 | 0.04 Output | 8.0851e-05 | 8.0851e-05 | 8.0851e-05 | 0.0 | 0.00 Modify | 0.25372 | 0.25372 | 0.25372 | 0.0 | 0.18 Other | | 0.02875 | | | 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 5674 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 139.495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.749 hours/ns, 7.169 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.16 | 139.16 | 139.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050689 | 0.050689 | 0.050689 | 0.0 | 0.04 Output | 8.9378e-05 | 8.9378e-05 | 8.9378e-05 | 0.0 | 0.00 Modify | 0.25397 | 0.25397 | 0.25397 | 0.0 | 0.18 Other | | 0.02847 | | | 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 138.842 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.567 hours/ns, 7.202 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.51 | 138.51 | 138.51 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050557 | 0.050557 | 0.050557 | 0.0 | 0.04 Output | 8.6953e-05 | 8.6953e-05 | 8.6953e-05 | 0.0 | 0.00 Modify | 0.25386 | 0.25386 | 0.25386 | 0.0 | 0.18 Other | | 0.02862 | | | 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 139.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.662 hours/ns, 7.185 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.85 | 138.85 | 138.85 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050657 | 0.050657 | 0.050657 | 0.0 | 0.04 Output | 8.5741e-05 | 8.5741e-05 | 8.5741e-05 | 0.0 | 0.00 Modify | 0.25366 | 0.25366 | 0.25366 | 0.0 | 0.18 Other | | 0.02861 | | | 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 139.239 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.678 hours/ns, 7.182 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.91 | 138.91 | 138.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050531 | 0.050531 | 0.050531 | 0.0 | 0.04 Output | 8.574e-05 | 8.574e-05 | 8.574e-05 | 0.0 | 0.00 Modify | 0.25367 | 0.25367 | 0.25367 | 0.0 | 0.18 Other | | 0.0285 | | | 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 139.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.706 hours/ns, 7.177 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.01 | 139.01 | 139.01 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050582 | 0.050582 | 0.050582 | 0.0 | 0.04 Output | 8.7745e-05 | 8.7745e-05 | 8.7745e-05 | 0.0 | 0.00 Modify | 0.2536 | 0.2536 | 0.2536 | 0.0 | 0.18 Other | | 0.02854 | | | 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 139.171 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.658 hours/ns, 7.185 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.84 | 138.84 | 138.84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050569 | 0.050569 | 0.050569 | 0.0 | 0.04 Output | 8.2895e-05 | 8.2895e-05 | 8.2895e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 0.18 Other | | 0.02854 | | | 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 139.112 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.642 hours/ns, 7.188 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.78 | 138.78 | 138.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050235 | 0.050235 | 0.050235 | 0.0 | 0.04 Output | 8.2064e-05 | 8.2064e-05 | 8.2064e-05 | 0.0 | 0.00 Modify | 0.25257 | 0.25257 | 0.25257 | 0.0 | 0.18 Other | | 0.02852 | | | 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 139.629 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.786 hours/ns, 7.162 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.3 | 139.3 | 139.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050558 | 0.050558 | 0.050558 | 0.0 | 0.04 Output | 8.1954e-05 | 8.1954e-05 | 8.1954e-05 | 0.0 | 0.00 Modify | 0.25366 | 0.25366 | 0.25366 | 0.0 | 0.18 Other | | 0.02859 | | | 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 140.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.951 hours/ns, 7.131 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.89 | 139.89 | 139.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05062 | 0.05062 | 0.05062 | 0.0 | 0.04 Output | 8.0621e-05 | 8.0621e-05 | 8.0621e-05 | 0.0 | 0.00 Modify | 0.25422 | 0.25422 | 0.25422 | 0.0 | 0.18 Other | | 0.02861 | | | 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 139.092 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.637 hours/ns, 7.189 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.76 | 138.76 | 138.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 0.04 Output | 8.1423e-05 | 8.1423e-05 | 8.1423e-05 | 0.0 | 0.00 Modify | 0.25289 | 0.25289 | 0.25289 | 0.0 | 0.18 Other | | 0.02854 | | | 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 139.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.704 hours/ns, 7.177 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139 | 139 | 139 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050438 | 0.050438 | 0.050438 | 0.0 | 0.04 Output | 0.00014217 | 0.00014217 | 0.00014217 | 0.0 | 0.00 Modify | 0.25343 | 0.25343 | 0.25343 | 0.0 | 0.18 Other | | 0.02854 | | | 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 139.632 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.787 hours/ns, 7.162 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.3 | 139.3 | 139.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050534 | 0.050534 | 0.050534 | 0.0 | 0.04 Output | 8.2976e-05 | 8.2976e-05 | 8.2976e-05 | 0.0 | 0.00 Modify | 0.25342 | 0.25342 | 0.25342 | 0.0 | 0.18 Other | | 0.02862 | | | 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 139.192 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.665 hours/ns, 7.184 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.86 | 138.86 | 138.86 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05047 | 0.05047 | 0.05047 | 0.0 | 0.04 Output | 8.2084e-05 | 8.2084e-05 | 8.2084e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 0.18 Other | | 0.02845 | | | 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 139.324 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.701 hours/ns, 7.178 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.99 | 138.99 | 138.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050412 | 0.050412 | 0.050412 | 0.0 | 0.04 Output | 8.9327e-05 | 8.9327e-05 | 8.9327e-05 | 0.0 | 0.00 Modify | 0.25267 | 0.25267 | 0.25267 | 0.0 | 0.18 Other | | 0.02873 | | | 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 139.438 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.733 hours/ns, 7.172 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.11 | 139.11 | 139.11 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050472 | 0.050472 | 0.050472 | 0.0 | 0.04 Output | 8.2705e-05 | 8.2705e-05 | 8.2705e-05 | 0.0 | 0.00 Modify | 0.25308 | 0.25308 | 0.25308 | 0.0 | 0.18 Other | | 0.02865 | | | 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 139.205 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.668 hours/ns, 7.184 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.87 | 138.87 | 138.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05026 | 0.05026 | 0.05026 | 0.0 | 0.04 Output | 8.0721e-05 | 8.0721e-05 | 8.0721e-05 | 0.0 | 0.00 Modify | 0.25273 | 0.25273 | 0.25273 | 0.0 | 0.18 Other | | 0.02854 | | | 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 139.864 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.851 hours/ns, 7.150 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.53 | 139.53 | 139.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050578 | 0.050578 | 0.050578 | 0.0 | 0.04 Output | 8.1633e-05 | 8.1633e-05 | 8.1633e-05 | 0.0 | 0.00 Modify | 0.25335 | 0.25335 | 0.25335 | 0.0 | 0.18 Other | | 0.0285 | | | 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 139.638 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.788 hours/ns, 7.161 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.31 | 139.31 | 139.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050461 | 0.050461 | 0.050461 | 0.0 | 0.04 Output | 8.1212e-05 | 8.1212e-05 | 8.1212e-05 | 0.0 | 0.00 Modify | 0.25307 | 0.25307 | 0.25307 | 0.0 | 0.18 Other | | 0.02863 | | | 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 139.646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.791 hours/ns, 7.161 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.31 | 139.31 | 139.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050502 | 0.050502 | 0.050502 | 0.0 | 0.04 Output | 8.0752e-05 | 8.0752e-05 | 8.0752e-05 | 0.0 | 0.00 Modify | 0.25315 | 0.25315 | 0.25315 | 0.0 | 0.18 Other | | 0.02867 | | | 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 139.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.808 hours/ns, 7.158 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.38 | 139.38 | 139.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050478 | 0.050478 | 0.050478 | 0.0 | 0.04 Output | 8.1292e-05 | 8.1292e-05 | 8.1292e-05 | 0.0 | 0.00 Modify | 0.25343 | 0.25343 | 0.25343 | 0.0 | 0.18 Other | | 0.02861 | | | 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 139.842 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.845 hours/ns, 7.151 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.51 | 139.51 | 139.51 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050435 | 0.050435 | 0.050435 | 0.0 | 0.04 Output | 7.6764e-05 | 7.6764e-05 | 7.6764e-05 | 0.0 | 0.00 Modify | 0.25299 | 0.25299 | 0.25299 | 0.0 | 0.18 Other | | 0.02851 | | | 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