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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31153.5555569502 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_805823015127_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13539.085 -13539.085 -13620 -13620 313.15 313.15 31153.556 31153.556 2774.26 2774.26 1000 -13454.118 -13454.118 -13531.665 -13531.665 300.11712 300.11712 31324.333 31324.333 -1328.8309 -1328.8309 Loop time of 10.9553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.280 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011151 | 0.011151 | 0.011151 | 0.0 | 0.10 Output | 0.00015254 | 0.00015254 | 0.00015254 | 0.0 | 0.00 Modify | 0.060122 | 0.060122 | 0.060122 | 0.0 | 0.55 Other | | 0.004925 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13454.118 -13454.118 -13531.665 -13531.665 300.11712 300.11712 31324.333 31324.333 -1328.8309 -1328.8309 2000 -13454.652 -13454.652 -13536.457 -13536.457 316.59105 316.59105 31271.775 31271.775 2460.6475 2460.6475 Loop time of 17.9111 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.831 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 | 17.836 | 17.836 | 17.836 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 0.06 Output | 7.429e-05 | 7.429e-05 | 7.429e-05 | 0.0 | 0.00 Modify | 0.059546 | 0.059546 | 0.059546 | 0.0 | 0.33 Other | | 0.004788 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13454.652 -13454.652 -13536.457 -13536.457 316.59105 316.59105 31271.775 31271.775 2460.6475 2460.6475 3000 -13455.779 -13455.779 -13535.695 -13535.695 309.28408 309.28408 31312.658 31312.658 -843.3457 -843.3457 Loop time of 17.9358 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.754 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 | 17.861 | 17.861 | 17.861 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010991 | 0.010991 | 0.010991 | 0.0 | 0.06 Output | 3.7821e-05 | 3.7821e-05 | 3.7821e-05 | 0.0 | 0.00 Modify | 0.059434 | 0.059434 | 0.059434 | 0.0 | 0.33 Other | | 0.004773 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13488.012 -13488.012 -13554.022 -13554.022 255.46811 255.46811 31290.518 31290.518 -1822.7735 -1822.7735 4000 -13485.937 -13485.937 -13555.659 -13555.659 269.8295 269.8295 31293.679 31293.679 -2009.3266 -2009.3266 Loop time of 17.9913 on 1 procs for 1000 steps with 2000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.582 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 | 17.916 | 17.916 | 17.916 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011032 | 0.011032 | 0.011032 | 0.0 | 0.06 Output | 4.1898e-05 | 4.1898e-05 | 4.1898e-05 | 0.0 | 0.00 Modify | 0.05934 | 0.05934 | 0.05934 | 0.0 | 0.33 Other | | 0.004853 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13485.937 -13485.937 -13555.659 -13555.659 269.8295 269.8295 31293.679 31293.679 -2009.3266 -2009.3266 5000 -13488.229 -13488.229 -13555.113 -13555.113 258.84748 258.84748 31235.211 31235.211 2742.0847 2742.0847 Loop time of 18.0149 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.510 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 | 17.939 | 17.939 | 17.939 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 0.06 Output | 2.9135e-05 | 2.9135e-05 | 2.9135e-05 | 0.0 | 0.00 Modify | 0.05968 | 0.05968 | 0.05968 | 0.0 | 0.33 Other | | 0.004776 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.20713089657, Press = -336.421535770905 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13488.229 -13488.229 -13555.113 -13555.113 258.84748 258.84748 31235.211 31235.211 2742.0847 2742.0847 6000 -13487.665 -13487.665 -13546.192 -13546.192 226.50581 226.50581 31258.361 31258.361 1819.1946 1819.1946 Loop time of 17.9654 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.990 hours/ns, 55.662 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 | 17.888 | 17.888 | 17.888 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011051 | 0.011051 | 0.011051 | 0.0 | 0.06 Output | 3.0618e-05 | 3.0618e-05 | 3.0618e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.34 Other | | 0.004826 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.039059802193, Press = 4.03849862788652 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13487.665 -13487.665 -13546.192 -13546.192 226.50581 226.50581 31258.361 31258.361 1819.1946 1819.1946 7000 -13484.553 -13484.553 -13549.695 -13549.695 252.1062 252.1062 31297.953 31297.953 -2036.8912 -2036.8912 Loop time of 18.0539 on 1 procs for 1000 steps with 2000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.390 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 | 17.976 | 17.976 | 17.976 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 0.06 Output | 2.125e-05 | 2.125e-05 | 2.125e-05 | 0.0 | 0.00 Modify | 0.061898 | 0.061898 | 0.061898 | 0.0 | 0.34 Other | | 0.004814 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.774417463577, Press = 0.946809374742498 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13484.553 -13484.553 -13549.695 -13549.695 252.1062 252.1062 31297.953 31297.953 -2036.8912 -2036.8912 8000 -13488.665 -13488.665 -13552.838 -13552.838 248.35863 248.35863 31254.62 31254.62 1432.774 1432.774 Loop time of 17.966 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.661 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 | 17.888 | 17.888 | 17.888 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011095 | 0.011095 | 0.011095 | 0.0 | 0.06 Output | 7.3839e-05 | 7.3839e-05 | 7.3839e-05 | 0.0 | 0.00 Modify | 0.061732 | 0.061732 | 0.061732 | 0.0 | 0.34 Other | | 0.00482 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272781702525, Press = -15.6754137902161 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13488.665 -13488.665 -13552.838 -13552.838 248.35863 248.35863 31254.62 31254.62 1432.774 1432.774 9000 -13487.706 -13487.706 -13553.313 -13553.313 253.90498 253.90498 31266.093 31266.093 376.01991 376.01991 Loop time of 17.9985 on 1 procs for 1000 steps with 2000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.560 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 | 17.92 | 17.92 | 17.92 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01125 | 0.01125 | 0.01125 | 0.0 | 0.06 Output | 0.00012892 | 0.00012892 | 0.00012892 | 0.0 | 0.00 Modify | 0.061944 | 0.061944 | 0.061944 | 0.0 | 0.34 Other | | 0.004958 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.337217606364, Press = 3.31536387576742 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13487.706 -13487.706 -13553.313 -13553.313 253.90498 253.90498 31266.093 31266.093 376.01991 376.01991 10000 -13488.983 -13488.983 -13554.559 -13554.559 253.78588 253.78588 31302.467 31302.467 -2627.8513 -2627.8513 Loop time of 17.9967 on 1 procs for 1000 steps with 2000 atoms Performance: 4.801 ns/day, 4.999 hours/ns, 55.566 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 | 17.918 | 17.918 | 17.918 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011221 | 0.011221 | 0.011221 | 0.0 | 0.06 Output | 3.9755e-05 | 3.9755e-05 | 3.9755e-05 | 0.0 | 0.00 Modify | 0.062147 | 0.062147 | 0.062147 | 0.0 | 0.35 Other | | 0.004939 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206627905676, Press = -16.6758954079598 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13488.983 -13488.983 -13554.559 -13554.559 253.78588 253.78588 31302.467 31302.467 -2627.8513 -2627.8513 11000 -13486.194 -13486.194 -13553.054 -13553.054 258.7567 258.7567 31228.872 31228.872 3509.2521 3509.2521 Loop time of 17.9571 on 1 procs for 1000 steps with 2000 atoms Performance: 4.811 ns/day, 4.988 hours/ns, 55.688 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 | 17.879 | 17.879 | 17.879 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011244 | 0.011244 | 0.011244 | 0.0 | 0.06 Output | 0.00012549 | 0.00012549 | 0.00012549 | 0.0 | 0.00 Modify | 0.061791 | 0.061791 | 0.061791 | 0.0 | 0.34 Other | | 0.004902 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3135856423, Press = -4.67496737306344 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13486.194 -13486.194 -13553.054 -13553.054 258.7567 258.7567 31228.872 31228.872 3509.2521 3509.2521 12000 -13489.768 -13489.768 -13553.758 -13553.758 247.65009 247.65009 31287.828 31287.828 -1591.2249 -1591.2249 Loop time of 17.975 on 1 procs for 1000 steps with 2000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.633 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 | 17.897 | 17.897 | 17.897 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 0.06 Output | 6.5713e-05 | 6.5713e-05 | 6.5713e-05 | 0.0 | 0.00 Modify | 0.061638 | 0.061638 | 0.061638 | 0.0 | 0.34 Other | | 0.004868 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169174840277, Press = -2.04633814475439 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13489.768 -13489.768 -13553.758 -13553.758 247.65009 247.65009 31287.828 31287.828 -1591.2249 -1591.2249 13000 -13486.758 -13486.758 -13553.923 -13553.923 259.93644 259.93644 31246.379 31246.379 2215.1229 2215.1229 Loop time of 17.9185 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.808 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 0.06 Output | 3.8532e-05 | 3.8532e-05 | 3.8532e-05 | 0.0 | 0.00 Modify | 0.061834 | 0.061834 | 0.061834 | 0.0 | 0.35 Other | | 0.004939 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396615110609, Press = -5.52855762717607 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13486.758 -13486.758 -13553.923 -13553.923 259.93644 259.93644 31246.379 31246.379 2215.1229 2215.1229 14000 -13488.594 -13488.594 -13555.463 -13555.463 258.79244 258.79244 31282.239 31282.239 -1117.1284 -1117.1284 Loop time of 17.9836 on 1 procs for 1000 steps with 2000 atoms Performance: 4.804 ns/day, 4.995 hours/ns, 55.606 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 | 17.906 | 17.906 | 17.906 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.06 Output | 7.4169e-05 | 7.4169e-05 | 7.4169e-05 | 0.0 | 0.00 Modify | 0.061523 | 0.061523 | 0.061523 | 0.0 | 0.34 Other | | 0.004787 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468055773754, Press = -0.790638624487401 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13488.594 -13488.594 -13555.463 -13555.463 258.79244 258.79244 31282.239 31282.239 -1117.1284 -1117.1284 15000 -13486.209 -13486.209 -13553.764 -13553.764 261.44498 261.44498 31323.328 31323.328 -4247.4777 -4247.4777 Loop time of 17.9049 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.974 hours/ns, 55.851 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 | 17.828 | 17.828 | 17.828 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 0.06 Output | 2.148e-05 | 2.148e-05 | 2.148e-05 | 0.0 | 0.00 Modify | 0.061472 | 0.061472 | 0.061472 | 0.0 | 0.34 Other | | 0.004751 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471110104736, Press = -4.43887247229244 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13486.209 -13486.209 -13553.764 -13553.764 261.44498 261.44498 31323.328 31323.328 -4247.4777 -4247.4777 16000 -13488.226 -13488.226 -13557.225 -13557.225 267.03284 267.03284 31238.281 31238.281 2506.3666 2506.3666 Loop time of 17.9667 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.659 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 | 17.889 | 17.889 | 17.889 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011044 | 0.011044 | 0.011044 | 0.0 | 0.06 Output | 4.1087e-05 | 4.1087e-05 | 4.1087e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.34 Other | | 0.004847 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.48992598284, Press = -2.6260075059457 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13488.226 -13488.226 -13557.225 -13557.225 267.03284 267.03284 31238.281 31238.281 2506.3666 2506.3666 17000 -13487.696 -13487.696 -13552.213 -13552.213 249.68676 249.68676 31269.899 31269.899 230.17689 230.17689 Loop time of 17.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.645 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 | 17.893 | 17.893 | 17.893 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.06 Output | 2.662e-05 | 2.662e-05 | 2.662e-05 | 0.0 | 0.00 Modify | 0.061814 | 0.061814 | 0.061814 | 0.0 | 0.34 Other | | 0.004896 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448776415635, Press = 1.43191365688289 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13487.696 -13487.696 -13552.213 -13552.213 249.68676 249.68676 31269.899 31269.899 230.17689 230.17689 18000 -13490.678 -13490.678 -13557.645 -13557.645 259.16745 259.16745 31288.249 31288.249 -1772.8867 -1772.8867 Loop time of 18.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 4.792 ns/day, 5.009 hours/ns, 55.461 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 | 17.952 | 17.952 | 17.952 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011224 | 0.011224 | 0.011224 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.061986 | 0.061986 | 0.061986 | 0.0 | 0.34 Other | | 0.004926 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390896655159, Press = -4.32518361822653 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13490.678 -13490.678 -13557.645 -13557.645 259.16745 259.16745 31288.249 31288.249 -1772.8867 -1772.8867 19000 -13486.447 -13486.447 -13549.432 -13549.432 243.75692 243.75692 31258.598 31258.598 1403.7539 1403.7539 Loop time of 17.9643 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.666 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 | 17.886 | 17.886 | 17.886 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011151 | 0.011151 | 0.011151 | 0.0 | 0.06 Output | 3.7891e-05 | 3.7891e-05 | 3.7891e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.34 Other | | 0.004956 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211416288617, Press = 2.716200937875 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13486.447 -13486.447 -13549.432 -13549.432 243.75692 243.75692 31258.598 31258.598 1403.7539 1403.7539 20000 -13488.911 -13488.911 -13554.55 -13554.55 254.03069 254.03069 31276.386 31276.386 -627.61179 -627.61179 Loop time of 18.0047 on 1 procs for 1000 steps with 2000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.541 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 | 17.927 | 17.927 | 17.927 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 0.06 Output | 2.6139e-05 | 2.6139e-05 | 2.6139e-05 | 0.0 | 0.00 Modify | 0.062003 | 0.062003 | 0.062003 | 0.0 | 0.34 Other | | 0.004912 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.143475875974, Press = -2.37624352771157 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_Tp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13453.241 -13453.241 -13536.225 -13536.225 321.15865 321.15865 31296.28 31296.28 551.59716 551.59716 21000 -13453.345 -13453.345 -13533.698 -13533.698 310.97437 310.97437 31299.164 31299.164 393.17568 393.17568 Loop time of 17.9148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.820 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 | 17.837 | 17.837 | 17.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 0.06 Output | 2.7241e-05 | 2.7241e-05 | 2.7241e-05 | 0.0 | 0.00 Modify | 0.06185 | 0.06185 | 0.06185 | 0.0 | 0.35 Other | | 0.004779 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.53168000869, Press = -0.79367489249414 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13453.345 -13453.345 -13533.698 -13533.698 310.97437 310.97437 31299.164 31299.164 393.17568 393.17568 22000 -13452.912 -13452.912 -13535.089 -13535.089 318.03412 318.03412 31321.326 31321.326 -1393.7447 -1393.7447 Loop time of 17.9147 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.820 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 | 17.837 | 17.837 | 17.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.06 Output | 4.0225e-05 | 4.0225e-05 | 4.0225e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.35 Other | | 0.004803 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.517246061162, Press = 0.677762645452692 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13452.912 -13452.912 -13535.089 -13535.089 318.03412 318.03412 31321.326 31321.326 -1393.7447 -1393.7447 23000 -13454.53 -13454.53 -13536.681 -13536.681 317.93469 317.93469 31293.684 31293.684 687.10598 687.10598 Loop time of 17.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.703 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 | 17.874 | 17.874 | 17.874 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011066 | 0.011066 | 0.011066 | 0.0 | 0.06 Output | 3.1479e-05 | 3.1479e-05 | 3.1479e-05 | 0.0 | 0.00 Modify | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.35 Other | | 0.004789 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.730618191143, Press = -3.28551318304626 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13454.53 -13454.53 -13536.681 -13536.681 317.93469 317.93469 31293.684 31293.684 687.10598 687.10598 24000 -13452.014 -13452.014 -13538.646 -13538.646 335.27304 335.27304 31308.572 31308.572 -660.18872 -660.18872 Loop time of 17.9194 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.978 hours/ns, 55.805 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011054 | 0.011054 | 0.011054 | 0.0 | 0.06 Output | 4.7078e-05 | 4.7078e-05 | 4.7078e-05 | 0.0 | 0.00 Modify | 0.062 | 0.062 | 0.062 | 0.0 | 0.35 Other | | 0.004821 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.780693457656, Press = 0.261491025578771 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13452.014 -13452.014 -13538.646 -13538.646 335.27304 335.27304 31308.572 31308.572 -660.18872 -660.18872 25000 -13456.835 -13456.835 -13535.424 -13535.424 304.14728 304.14728 31329.253 31329.253 -2276.8037 -2276.8037 Loop time of 17.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.930 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 | 17.802 | 17.802 | 17.802 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 0.06 Output | 3.4625e-05 | 3.4625e-05 | 3.4625e-05 | 0.0 | 0.00 Modify | 0.06185 | 0.06185 | 0.06185 | 0.0 | 0.35 Other | | 0.004825 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911802858601, Press = -3.68936217252647 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13456.835 -13456.835 -13535.424 -13535.424 304.14728 304.14728 31329.253 31329.253 -2276.8037 -2276.8037 26000 -13452.764 -13452.764 -13534.537 -13534.537 316.46961 316.46961 31250.951 31250.951 4368.5678 4368.5678 Loop time of 17.9058 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.848 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 | 17.828 | 17.828 | 17.828 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 0.06 Output | 3.8732e-05 | 3.8732e-05 | 3.8732e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.35 Other | | 0.004815 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953477048826, Press = 1.72720896233588 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13452.764 -13452.764 -13534.537 -13534.537 316.46961 316.46961 31250.951 31250.951 4368.5678 4368.5678 27000 -13456.409 -13456.409 -13533.145 -13533.145 296.97811 296.97811 31320.23 31320.23 -1265.171 -1265.171 Loop time of 17.8852 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.912 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 | 17.808 | 17.808 | 17.808 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010971 | 0.010971 | 0.010971 | 0.0 | 0.06 Output | 4.0435e-05 | 4.0435e-05 | 4.0435e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.35 Other | | 0.00478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121986383466, Press = -1.25624110713638 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13456.409 -13456.409 -13533.145 -13533.145 296.97811 296.97811 31320.23 31320.23 -1265.171 -1265.171 28000 -13453.773 -13453.773 -13533.185 -13533.185 307.33368 307.33368 31314.647 31314.647 -856.72653 -856.72653 Loop time of 17.9041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.853 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 | 17.826 | 17.826 | 17.826 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 0.06 Output | 4.1007e-05 | 4.1007e-05 | 4.1007e-05 | 0.0 | 0.00 Modify | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.34 Other | | 0.004817 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121788986267, Press = -1.32069593284881 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13453.773 -13453.773 -13533.185 -13533.185 307.33368 307.33368 31314.647 31314.647 -856.72653 -856.72653 29000 -13457.029 -13457.029 -13540.898 -13540.898 324.57934 324.57934 31299.98 31299.98 -193.83299 -193.83299 Loop time of 17.9159 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.977 hours/ns, 55.816 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 | 17.838 | 17.838 | 17.838 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 0.06 Output | 3.5857e-05 | 3.5857e-05 | 3.5857e-05 | 0.0 | 0.00 Modify | 0.06183 | 0.06183 | 0.06183 | 0.0 | 0.35 Other | | 0.004836 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120567232253, Press = 0.530554439460748 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13457.029 -13457.029 -13540.898 -13540.898 324.57934 324.57934 31299.98 31299.98 -193.83299 -193.83299 30000 -13452.953 -13452.953 -13534.007 -13534.007 313.68792 313.68792 31311.111 31311.111 -443.97141 -443.97141 Loop time of 17.9465 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 0.06 Output | 2.5788e-05 | 2.5788e-05 | 2.5788e-05 | 0.0 | 0.00 Modify | 0.061786 | 0.061786 | 0.061786 | 0.0 | 0.34 Other | | 0.004792 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.103678714925, Press = -2.98141258226742 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13452.953 -13452.953 -13534.007 -13534.007 313.68792 313.68792 31311.111 31311.111 -443.97141 -443.97141 31000 -13456.484 -13456.484 -13537.924 -13537.924 315.18122 315.18122 31268.127 31268.127 2609.3285 2609.3285 Loop time of 17.9174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.812 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 | 17.84 | 17.84 | 17.84 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011114 | 0.011114 | 0.011114 | 0.0 | 0.06 Output | 4.9192e-05 | 4.9192e-05 | 4.9192e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.34 Other | | 0.004817 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1807460548, Press = 1.61202570031983 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13456.484 -13456.484 -13537.924 -13537.924 315.18122 315.18122 31268.127 31268.127 2609.3285 2609.3285 32000 -13453.874 -13453.874 -13534.236 -13534.236 311.00948 311.00948 31330.701 31330.701 -2235.9428 -2235.9428 Loop time of 17.92 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.804 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 | 17.842 | 17.842 | 17.842 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 0.06 Output | 3.5767e-05 | 3.5767e-05 | 3.5767e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.35 Other | | 0.0048 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230558671457, Press = -1.69188052400936 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13453.874 -13453.874 -13534.236 -13534.236 311.00948 311.00948 31330.701 31330.701 -2235.9428 -2235.9428 33000 -13455.842 -13455.842 -13535.65 -13535.65 308.86628 308.86628 31278.976 31278.976 1986.4914 1986.4914 Loop time of 17.8865 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.968 hours/ns, 55.908 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 | 17.809 | 17.809 | 17.809 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011031 | 0.011031 | 0.011031 | 0.0 | 0.06 Output | 2.4586e-05 | 2.4586e-05 | 2.4586e-05 | 0.0 | 0.00 Modify | 0.061689 | 0.061689 | 0.061689 | 0.0 | 0.34 Other | | 0.004784 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152824557775, Press = 0.601342933531986 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13455.842 -13455.842 -13535.65 -13535.65 308.86628 308.86628 31278.976 31278.976 1986.4914 1986.4914 34000 -13454.014 -13454.014 -13535.67 -13535.67 316.01926 316.01926 31325.37 31325.37 -1845.71 -1845.71 Loop time of 17.9254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.787 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 | 17.848 | 17.848 | 17.848 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 0.06 Output | 2.7531e-05 | 2.7531e-05 | 2.7531e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.34 Other | | 0.004765 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.149980633851, Press = -1.25880354979782 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, binlists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13446.766 -13446.766 -13532.466 -13532.466 331.66638 331.66638 31281.17 31281.17 2311.9887 2311.9887 35000 -13443.024 -13443.024 -13529.22 -13529.22 333.5871 333.5871 31330.746 31330.746 -1509.3397 -1509.3397 Loop time of 17.8917 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.892 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 | 17.814 | 17.814 | 17.814 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011186 | 0.011186 | 0.011186 | 0.0 | 0.06 Output | 4.0396e-05 | 4.0396e-05 | 4.0396e-05 | 0.0 | 0.00 Modify | 0.062045 | 0.062045 | 0.062045 | 0.0 | 0.35 Other | | 0.004889 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.612887587514, Press = 6.04317843500783 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13443.024 -13443.024 -13529.22 -13529.22 333.5871 333.5871 31330.746 31330.746 -1509.3397 -1509.3397 36000 -13446.203 -13446.203 -13533.272 -13533.272 336.96473 336.96473 31342.781 31342.781 -2884.763 -2884.763 Loop time of 17.8916 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.892 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 | 17.814 | 17.814 | 17.814 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011216 | 0.011216 | 0.011216 | 0.0 | 0.06 Output | 2.645e-05 | 2.645e-05 | 2.645e-05 | 0.0 | 0.00 Modify | 0.061947 | 0.061947 | 0.061947 | 0.0 | 0.35 Other | | 0.004881 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.622874857151, Press = 2.81245987472401 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13446.203 -13446.203 -13533.272 -13533.272 336.96473 336.96473 31342.781 31342.781 -2884.763 -2884.763 37000 -13440.633 -13440.633 -13529.04 -13529.04 342.14631 342.14631 31329.283 31329.283 -1008.9367 -1008.9367 Loop time of 17.9061 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.847 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 | 17.828 | 17.828 | 17.828 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011116 | 0.011116 | 0.011116 | 0.0 | 0.06 Output | 2.5468e-05 | 2.5468e-05 | 2.5468e-05 | 0.0 | 0.00 Modify | 0.062003 | 0.062003 | 0.062003 | 0.0 | 0.35 Other | | 0.004884 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.683259859103, Press = 1.71211062312321 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13440.633 -13440.633 -13529.04 -13529.04 342.14631 342.14631 31329.283 31329.283 -1008.9367 -1008.9367 38000 -13444.873 -13444.873 -13530.913 -13530.913 332.98143 332.98143 31296.607 31296.607 1274.0423 1274.0423 Loop time of 17.941 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.738 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 | 17.863 | 17.863 | 17.863 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 0.06 Output | 2.697e-05 | 2.697e-05 | 2.697e-05 | 0.0 | 0.00 Modify | 0.061979 | 0.061979 | 0.061979 | 0.0 | 0.35 Other | | 0.004887 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.701052441924, Press = 1.81705171693158 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13444.873 -13444.873 -13530.913 -13530.913 332.98143 332.98143 31296.607 31296.607 1274.0423 1274.0423 39000 -13438.187 -13438.187 -13526.704 -13526.704 342.5677 342.5677 31287.04 31287.04 2735.4167 2735.4167 Loop time of 17.9431 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.732 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 | 17.865 | 17.865 | 17.865 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0113 | 0.0113 | 0.0113 | 0.0 | 0.06 Output | 4.5065e-05 | 4.5065e-05 | 4.5065e-05 | 0.0 | 0.00 Modify | 0.062122 | 0.062122 | 0.062122 | 0.0 | 0.35 Other | | 0.0049 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.784750631907, Press = 3.3252645775307 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13438.187 -13438.187 -13526.704 -13526.704 342.5677 342.5677 31287.04 31287.04 2735.4167 2735.4167 40000 -13445.296 -13445.296 -13531.577 -13531.577 333.91747 333.91747 31308.208 31308.208 152.83205 152.83205 Loop time of 17.9738 on 1 procs for 1000 steps with 2000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.636 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 | 17.896 | 17.896 | 17.896 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 0.06 Output | 2.5748e-05 | 2.5748e-05 | 2.5748e-05 | 0.0 | 0.00 Modify | 0.062073 | 0.062073 | 0.062073 | 0.0 | 0.35 Other | | 0.004859 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.790172720734, Press = 5.80352051963194 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13445.296 -13445.296 -13531.577 -13531.577 333.91747 333.91747 31308.208 31308.208 152.83205 152.83205 41000 -13445.756 -13445.756 -13533.62 -13533.62 340.04055 340.04055 31360.613 31360.613 -4190.5749 -4190.5749 Loop time of 17.9257 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.786 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 | 17.848 | 17.848 | 17.848 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 0.06 Output | 2.8544e-05 | 2.8544e-05 | 2.8544e-05 | 0.0 | 0.00 Modify | 0.062006 | 0.062006 | 0.062006 | 0.0 | 0.35 Other | | 0.004865 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.768661928788, Press = 3.41137387430105 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13445.756 -13445.756 -13533.62 -13533.62 340.04055 340.04055 31360.613 31360.613 -4190.5749 -4190.5749 42000 -13444.551 -13444.551 -13530.7 -13530.7 333.40628 333.40628 31334.605 31334.605 -1780.2476 -1780.2476 Loop time of 17.8673 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.968 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 | 17.789 | 17.789 | 17.789 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011125 | 0.011125 | 0.011125 | 0.0 | 0.06 Output | 5.877e-05 | 5.877e-05 | 5.877e-05 | 0.0 | 0.00 Modify | 0.06202 | 0.06202 | 0.06202 | 0.0 | 0.35 Other | | 0.004878 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.725697232519, Press = 1.08072288647877 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13444.551 -13444.551 -13530.7 -13530.7 333.40628 333.40628 31334.605 31334.605 -1780.2476 -1780.2476 43000 -13450.885 -13450.885 -13536.269 -13536.269 330.44385 330.44385 31294.375 31294.375 965.9271 965.9271 Loop time of 17.859 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.994 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 | 17.781 | 17.781 | 17.781 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 0.06 Output | 2.5458e-05 | 2.5458e-05 | 2.5458e-05 | 0.0 | 0.00 Modify | 0.061958 | 0.061958 | 0.061958 | 0.0 | 0.35 Other | | 0.00486 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.670681472432, Press = 1.14968023949877 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13450.885 -13450.885 -13536.269 -13536.269 330.44385 330.44385 31294.375 31294.375 965.9271 965.9271 44000 -13444.561 -13444.561 -13531.151 -13531.151 335.11325 335.11325 31284.31 31284.31 2294.1319 2294.1319 Loop time of 17.9 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.866 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 | 17.822 | 17.822 | 17.822 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 0.06 Output | 2.628e-05 | 2.628e-05 | 2.628e-05 | 0.0 | 0.00 Modify | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.35 Other | | 0.00487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581456879846, Press = 2.45981417925235 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13444.561 -13444.561 -13531.151 -13531.151 335.11325 335.11325 31284.31 31284.31 2294.1319 2294.1319 45000 -13447.341 -13447.341 -13531.597 -13531.597 326.07908 326.07908 31315.288 31315.288 -373.7956 -373.7956 Loop time of 17.8702 on 1 procs for 1000 steps with 2000 atoms Performance: 4.835 ns/day, 4.964 hours/ns, 55.959 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 | 17.792 | 17.792 | 17.792 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 0.06 Output | 0.00011363 | 0.00011363 | 0.00011363 | 0.0 | 0.00 Modify | 0.06191 | 0.06191 | 0.06191 | 0.0 | 0.35 Other | | 0.004877 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573151351604, Press = 3.19700932852096 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13447.341 -13447.341 -13531.597 -13531.597 326.07908 326.07908 31315.288 31315.288 -373.7956 -373.7956 46000 -13443.456 -13443.456 -13531.158 -13531.158 339.41463 339.41463 31332.737 31332.737 -1779.5888 -1779.5888 Loop time of 17.9184 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.809 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 0.06 Output | 2.7151e-05 | 2.7151e-05 | 2.7151e-05 | 0.0 | 0.00 Modify | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.34 Other | | 0.004862 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.548014494413, Press = 2.08221958829786 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13443.456 -13443.456 -13531.158 -13531.158 339.41463 339.41463 31332.737 31332.737 -1779.5888 -1779.5888 47000 -13448.332 -13448.332 -13531.913 -13531.913 323.46338 323.46338 31326.883 31326.883 -1406.8076 -1406.8076 Loop time of 17.9079 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.841 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 | 17.83 | 17.83 | 17.83 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011152 | 0.011152 | 0.011152 | 0.0 | 0.06 Output | 2.5708e-05 | 2.5708e-05 | 2.5708e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.35 Other | | 0.004879 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456171908145, Press = 0.384619898292154 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13448.332 -13448.332 -13531.913 -13531.913 323.46338 323.46338 31326.883 31326.883 -1406.8076 -1406.8076 48000 -13442.476 -13442.476 -13532.477 -13532.477 348.31187 348.31187 31284.084 31284.084 2276.4416 2276.4416 Loop time of 17.9108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.832 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 | 17.833 | 17.833 | 17.833 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.06 Output | 2.8092e-05 | 2.8092e-05 | 2.8092e-05 | 0.0 | 0.00 Modify | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.35 Other | | 0.004851 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450643736074, Press = 1.34336514030477 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13442.476 -13442.476 -13532.477 -13532.477 348.31187 348.31187 31284.084 31284.084 2276.4416 2276.4416 49000 -13445.523 -13445.523 -13531.156 -13531.156 331.40734 331.40734 31285.416 31285.416 2295.3236 2295.3236 Loop time of 17.9448 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.727 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.867 | 17.867 | 17.867 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011123 | 0.011123 | 0.011123 | 0.0 | 0.06 Output | 4.5235e-05 | 4.5235e-05 | 4.5235e-05 | 0.0 | 0.00 Modify | 0.061861 | 0.061861 | 0.061861 | 0.0 | 0.34 Other | | 0.004861 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.507610596226, Press = 2.70685673489316 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13445.523 -13445.523 -13531.156 -13531.156 331.40734 331.40734 31285.416 31285.416 2295.3236 2295.3236 50000 -13443.646 -13443.646 -13530.227 -13530.227 335.07709 335.07709 31318.025 31318.025 -318.87174 -318.87174 Loop time of 17.9208 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.801 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011125 | 0.011125 | 0.011125 | 0.0 | 0.06 Output | 2.6781e-05 | 2.6781e-05 | 2.6781e-05 | 0.0 | 0.00 Modify | 0.061884 | 0.061884 | 0.061884 | 0.0 | 0.35 Other | | 0.004853 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528946373366, Press = 2.40046004199002 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13443.646 -13443.646 -13530.227 -13530.227 335.07709 335.07709 31318.025 31318.025 -318.87174 -318.87174 51000 -13441.847 -13441.847 -13529.955 -13529.955 340.98736 340.98736 31316.738 31316.738 -71.360931 -71.360931 Loop time of 17.9148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.820 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 | 17.837 | 17.837 | 17.837 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 0.06 Output | 2.7261e-05 | 2.7261e-05 | 2.7261e-05 | 0.0 | 0.00 Modify | 0.061891 | 0.061891 | 0.061891 | 0.0 | 0.35 Other | | 0.004855 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.57717033532, Press = 1.99247640259219 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13441.847 -13441.847 -13529.955 -13529.955 340.98736 340.98736 31316.738 31316.738 -71.360931 -71.360931 52000 -13442.277 -13442.277 -13530.358 -13530.358 340.88275 340.88275 31306.062 31306.062 633.39803 633.39803 Loop time of 17.9096 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.836 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 | 17.832 | 17.832 | 17.832 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011152 | 0.011152 | 0.011152 | 0.0 | 0.06 Output | 4.5095e-05 | 4.5095e-05 | 4.5095e-05 | 0.0 | 0.00 Modify | 0.061924 | 0.061924 | 0.061924 | 0.0 | 0.35 Other | | 0.004864 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582038282611, Press = 1.85705444348052 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13442.277 -13442.277 -13530.358 -13530.358 340.88275 340.88275 31306.062 31306.062 633.39803 633.39803 53000 -13446.841 -13446.841 -13530.083 -13530.083 322.15723 322.15723 31305.466 31305.466 667.16501 667.16501 Loop time of 17.9263 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.784 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 | 17.848 | 17.848 | 17.848 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011219 | 0.011219 | 0.011219 | 0.0 | 0.06 Output | 2.7191e-05 | 2.7191e-05 | 2.7191e-05 | 0.0 | 0.00 Modify | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.35 Other | | 0.004856 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554600237402, Press = 1.52390174198808 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13446.841 -13446.841 -13530.083 -13530.083 322.15723 322.15723 31305.466 31305.466 667.16501 667.16501 54000 -13444.067 -13444.067 -13531.184 -13531.184 337.1512 337.1512 31314.276 31314.276 -191.77634 -191.77634 Loop time of 17.8707 on 1 procs for 1000 steps with 2000 atoms Performance: 4.835 ns/day, 4.964 hours/ns, 55.958 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 | 17.793 | 17.793 | 17.793 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 0.06 Output | 2.7822e-05 | 2.7822e-05 | 2.7822e-05 | 0.0 | 0.00 Modify | 0.061906 | 0.061906 | 0.061906 | 0.0 | 0.35 Other | | 0.004854 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530140783957, Press = 2.26552524593215 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13444.067 -13444.067 -13531.184 -13531.184 337.1512 337.1512 31314.276 31314.276 -191.77634 -191.77634 55000 -13442.494 -13442.494 -13529.878 -13529.878 338.18226 338.18226 31325.994 31325.994 -889.11278 -889.11278 Loop time of 17.9088 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.838 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 | 17.831 | 17.831 | 17.831 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 0.06 Output | 3.8072e-05 | 3.8072e-05 | 3.8072e-05 | 0.0 | 0.00 Modify | 0.061933 | 0.061933 | 0.061933 | 0.0 | 0.35 Other | | 0.004864 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50190935342, Press = 1.66452256699422 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13442.494 -13442.494 -13529.878 -13529.878 338.18226 338.18226 31325.994 31325.994 -889.11278 -889.11278 56000 -13443.84 -13443.84 -13531.569 -13531.569 339.51854 339.51854 31330.651 31330.651 -1528.6777 -1528.6777 Loop time of 17.9487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.871 | 17.871 | 17.871 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011151 | 0.011151 | 0.011151 | 0.0 | 0.06 Output | 2.5157e-05 | 2.5157e-05 | 2.5157e-05 | 0.0 | 0.00 Modify | 0.061847 | 0.061847 | 0.061847 | 0.0 | 0.34 Other | | 0.004857 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572689728368, Press = 0.77350617165048 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13443.84 -13443.84 -13531.569 -13531.569 339.51854 339.51854 31330.651 31330.651 -1528.6777 -1528.6777 57000 -13442.861 -13442.861 -13528.718 -13528.718 332.27466 332.27466 31289.564 31289.564 2171.4104 2171.4104 Loop time of 17.9227 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.795 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011161 | 0.011161 | 0.011161 | 0.0 | 0.06 Output | 2.4887e-05 | 2.4887e-05 | 2.4887e-05 | 0.0 | 0.00 Modify | 0.061873 | 0.061873 | 0.061873 | 0.0 | 0.35 Other | | 0.004854 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.580660761242, Press = 0.379225166701256 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13442.861 -13442.861 -13528.718 -13528.718 332.27466 332.27466 31289.564 31289.564 2171.4104 2171.4104 58000 -13443.585 -13443.585 -13528.843 -13528.843 329.95581 329.95581 31272.71 31272.71 3600.444 3600.444 Loop time of 17.9206 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.802 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 0.06 Output | 2.7812e-05 | 2.7812e-05 | 2.7812e-05 | 0.0 | 0.00 Modify | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.35 Other | | 0.004851 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.64109375623, Press = 1.93389703973722 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13443.585 -13443.585 -13528.843 -13528.843 329.95581 329.95581 31272.71 31272.71 3600.444 3600.444 59000 -13445.437 -13445.437 -13530.955 -13530.955 330.96127 330.96127 31302.059 31302.059 798.39129 798.39129 Loop time of 17.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.950 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 | 17.795 | 17.795 | 17.795 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011156 | 0.011156 | 0.011156 | 0.0 | 0.06 Output | 4.8851e-05 | 4.8851e-05 | 4.8851e-05 | 0.0 | 0.00 Modify | 0.061836 | 0.061836 | 0.061836 | 0.0 | 0.35 Other | | 0.004874 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.662193925408, Press = 2.16678141860556 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13445.437 -13445.437 -13530.955 -13530.955 330.96127 330.96127 31302.059 31302.059 798.39129 798.39129 60000 -13444.307 -13444.307 -13530.344 -13530.344 332.97086 332.97086 31329.538 31329.538 -1420.6824 -1420.6824 Loop time of 17.8868 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.907 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 | 17.809 | 17.809 | 17.809 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 0.06 Output | 2.6199e-05 | 2.6199e-05 | 2.6199e-05 | 0.0 | 0.00 Modify | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.35 Other | | 0.004855 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.667416179076, Press = 1.20536272302048 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13444.307 -13444.307 -13530.344 -13530.344 332.97086 332.97086 31329.538 31329.538 -1420.6824 -1420.6824 61000 -13442.851 -13442.851 -13530.695 -13530.695 339.96807 339.96807 31323.478 31323.478 -885.75576 -885.75576 Loop time of 17.8941 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.884 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 | 17.816 | 17.816 | 17.816 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011111 | 0.011111 | 0.011111 | 0.0 | 0.06 Output | 2.7231e-05 | 2.7231e-05 | 2.7231e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.35 Other | | 0.004878 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.641355890808, Press = 0.722791091666056 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13442.851 -13442.851 -13530.695 -13530.695 339.96807 339.96807 31323.478 31323.478 -885.75576 -885.75576 62000 -13446.706 -13446.706 -13534.059 -13534.059 338.06332 338.06332 31285.188 31285.188 1968.0879 1968.0879 Loop time of 17.8718 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.964 hours/ns, 55.954 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 | 17.794 | 17.794 | 17.794 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011146 | 0.011146 | 0.011146 | 0.0 | 0.06 Output | 4.3783e-05 | 4.3783e-05 | 4.3783e-05 | 0.0 | 0.00 Modify | 0.061765 | 0.061765 | 0.061765 | 0.0 | 0.35 Other | | 0.004858 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.628540130068, Press = 1.26315843686505 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13446.706 -13446.706 -13534.059 -13534.059 338.06332 338.06332 31285.188 31285.188 1968.0879 1968.0879 63000 -13446.991 -13446.991 -13532.795 -13532.795 332.07001 332.07001 31271.582 31271.582 3104.6872 3104.6872 Loop time of 17.8728 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.951 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 | 17.795 | 17.795 | 17.795 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 0.06 Output | 2.5227e-05 | 2.5227e-05 | 2.5227e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 0.0 | 0.35 Other | | 0.004857 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59531431327, Press = 1.96988809080259 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13446.991 -13446.991 -13532.795 -13532.795 332.07001 332.07001 31271.582 31271.582 3104.6872 3104.6872 64000 -13446.563 -13446.563 -13533.234 -13533.234 335.42443 335.42443 31317.853 31317.853 -722.06825 -722.06825 Loop time of 17.8772 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.937 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 | 17.799 | 17.799 | 17.799 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011098 | 0.011098 | 0.011098 | 0.0 | 0.06 Output | 2.4766e-05 | 2.4766e-05 | 2.4766e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 0.0 | 0.35 Other | | 0.004851 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598458721227, Press = 3.49227282324915 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13446.563 -13446.563 -13533.234 -13533.234 335.42443 335.42443 31317.853 31317.853 -722.06825 -722.06825 65000 -13442.437 -13442.437 -13529.129 -13529.129 335.50928 335.50928 31341.916 31341.916 -2300.1594 -2300.1594 Loop time of 17.9199 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.804 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 | 17.842 | 17.842 | 17.842 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 0.06 Output | 3.5216e-05 | 3.5216e-05 | 3.5216e-05 | 0.0 | 0.00 Modify | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.35 Other | | 0.004865 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.583192118543, Press = 1.67208054060733 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13442.437 -13442.437 -13529.129 -13529.129 335.50928 335.50928 31341.916 31341.916 -2300.1594 -2300.1594 66000 -13445.938 -13445.938 -13530.05 -13530.05 325.52475 325.52475 31324.898 31324.898 -1052.0395 -1052.0395 Loop time of 17.9048 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.974 hours/ns, 55.851 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 | 17.827 | 17.827 | 17.827 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 0.06 Output | 2.5869e-05 | 2.5869e-05 | 2.5869e-05 | 0.0 | 0.00 Modify | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.35 Other | | 0.00487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569334648369, Press = 0.969843950942505 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13445.938 -13445.938 -13530.05 -13530.05 325.52475 325.52475 31324.898 31324.898 -1052.0395 -1052.0395 67000 -13440.106 -13440.106 -13527.369 -13527.369 337.71627 337.71627 31306.23 31306.23 899.05813 899.05813 Loop time of 17.854 on 1 procs for 1000 steps with 2000 atoms Performance: 4.839 ns/day, 4.959 hours/ns, 56.010 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 | 17.776 | 17.776 | 17.776 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.06 Output | 2.5498e-05 | 2.5498e-05 | 2.5498e-05 | 0.0 | 0.00 Modify | 0.061909 | 0.061909 | 0.061909 | 0.0 | 0.35 Other | | 0.004859 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60203101983, Press = 0.814169115127839 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13440.106 -13440.106 -13527.369 -13527.369 337.71627 337.71627 31306.23 31306.23 899.05813 899.05813 68000 -13446.5 -13446.5 -13532.082 -13532.082 331.21012 331.21012 31276.361 31276.361 2862.9185 2862.9185 Loop time of 17.8943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.884 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 | 17.816 | 17.816 | 17.816 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01113 | 0.01113 | 0.01113 | 0.0 | 0.06 Output | 2.7642e-05 | 2.7642e-05 | 2.7642e-05 | 0.0 | 0.00 Modify | 0.061824 | 0.061824 | 0.061824 | 0.0 | 0.35 Other | | 0.004875 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.621422844181, Press = 1.57231303615063 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13446.5 -13446.5 -13532.082 -13532.082 331.21012 331.21012 31276.361 31276.361 2862.9185 2862.9185 69000 -13442.099 -13442.099 -13530.768 -13530.768 343.15935 343.15935 31294.597 31294.597 1466.1747 1466.1747 Loop time of 17.8752 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.943 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 | 17.797 | 17.797 | 17.797 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 0.06 Output | 4.5916e-05 | 4.5916e-05 | 4.5916e-05 | 0.0 | 0.00 Modify | 0.061909 | 0.061909 | 0.061909 | 0.0 | 0.35 Other | | 0.00487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.632900926886, Press = 2.82885485119415 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13442.099 -13442.099 -13530.768 -13530.768 343.15935 343.15935 31294.597 31294.597 1466.1747 1466.1747 70000 -13446.523 -13446.523 -13532.509 -13532.509 332.77278 332.77278 31334.731 31334.731 -1987.5809 -1987.5809 Loop time of 17.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.842 ns/day, 4.957 hours/ns, 56.042 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 | 17.766 | 17.766 | 17.766 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011119 | 0.011119 | 0.011119 | 0.0 | 0.06 Output | 2.6119e-05 | 2.6119e-05 | 2.6119e-05 | 0.0 | 0.00 Modify | 0.061931 | 0.061931 | 0.061931 | 0.0 | 0.35 Other | | 0.004873 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.631450958602, Press = 1.88699029393698 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13446.523 -13446.523 -13532.509 -13532.509 332.77278 332.77278 31334.731 31334.731 -1987.5809 -1987.5809 71000 -13442.75 -13442.75 -13530.123 -13530.123 338.14254 338.14254 31329.924 31329.924 -1289.9759 -1289.9759 Loop time of 17.8958 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.879 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 | 17.818 | 17.818 | 17.818 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 0.06 Output | 2.652e-05 | 2.652e-05 | 2.652e-05 | 0.0 | 0.00 Modify | 0.061908 | 0.061908 | 0.061908 | 0.0 | 0.35 Other | | 0.00487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.673480594116, Press = 0.895073119010601 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13442.75 -13442.75 -13530.123 -13530.123 338.14254 338.14254 31329.924 31329.924 -1289.9759 -1289.9759 72000 -13447.29 -13447.29 -13532.594 -13532.594 330.13554 330.13554 31305.094 31305.094 355.2286 355.2286 Loop time of 17.9333 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.762 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011188 | 0.011188 | 0.011188 | 0.0 | 0.06 Output | 4.2981e-05 | 4.2981e-05 | 4.2981e-05 | 0.0 | 0.00 Modify | 0.061998 | 0.061998 | 0.061998 | 0.0 | 0.35 Other | | 0.004879 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.651840388622, Press = 0.783999447190888 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13447.29 -13447.29 -13532.594 -13532.594 330.13554 330.13554 31305.094 31305.094 355.2286 355.2286 73000 -13442.726 -13442.726 -13529.723 -13529.723 336.68659 336.68659 31272.487 31272.487 3523.2544 3523.2544 Loop time of 17.9035 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.855 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 | 17.825 | 17.825 | 17.825 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011209 | 0.011209 | 0.011209 | 0.0 | 0.06 Output | 2.5708e-05 | 2.5708e-05 | 2.5708e-05 | 0.0 | 0.00 Modify | 0.061998 | 0.061998 | 0.061998 | 0.0 | 0.35 Other | | 0.004867 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60684795871, Press = 1.51323550972542 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13442.726 -13442.726 -13529.723 -13529.723 336.68659 336.68659 31272.487 31272.487 3523.2544 3523.2544 74000 -13449.321 -13449.321 -13532.982 -13532.982 323.77408 323.77408 31299.23 31299.23 822.53793 822.53793 Loop time of 17.9156 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.977 hours/ns, 55.817 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 | 17.838 | 17.838 | 17.838 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 0.06 Output | 2.5578e-05 | 2.5578e-05 | 2.5578e-05 | 0.0 | 0.00 Modify | 0.061904 | 0.061904 | 0.061904 | 0.0 | 0.35 Other | | 0.004862 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575110675434, Press = 2.20868954660466 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13449.321 -13449.321 -13532.982 -13532.982 323.77408 323.77408 31299.23 31299.23 822.53793 822.53793 75000 -13443.081 -13443.081 -13530.364 -13530.364 337.7967 337.7967 31341.742 31341.742 -2356.2337 -2356.2337 Loop time of 17.8913 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.893 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 | 17.813 | 17.813 | 17.813 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011139 | 0.011139 | 0.011139 | 0.0 | 0.06 Output | 3.0858e-05 | 3.0858e-05 | 3.0858e-05 | 0.0 | 0.00 Modify | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.35 Other | | 0.004892 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544249232923, Press = 1.65078740032791 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13443.081 -13443.081 -13530.364 -13530.364 337.7967 337.7967 31341.742 31341.742 -2356.2337 -2356.2337 76000 -13447.882 -13447.882 -13532.608 -13532.608 327.89721 327.89721 31324.207 31324.207 -1233.8962 -1233.8962 Loop time of 17.9011 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.973 hours/ns, 55.863 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 | 17.823 | 17.823 | 17.823 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.06 Output | 2.5838e-05 | 2.5838e-05 | 2.5838e-05 | 0.0 | 0.00 Modify | 0.061936 | 0.061936 | 0.061936 | 0.0 | 0.35 Other | | 0.004866 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.515859574293, Press = 1.2013124326558 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13447.882 -13447.882 -13532.608 -13532.608 327.89721 327.89721 31324.207 31324.207 -1233.8962 -1233.8962 77000 -13443.991 -13443.991 -13531.423 -13531.423 338.37148 338.37148 31317.057 31317.057 -432.80291 -432.80291 Loop time of 17.8774 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.937 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 | 17.8 | 17.8 | 17.8 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 0.06 Output | 2.5377e-05 | 2.5377e-05 | 2.5377e-05 | 0.0 | 0.00 Modify | 0.0619 | 0.0619 | 0.0619 | 0.0 | 0.35 Other | | 0.004855 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46039361453, Press = 0.987235578041078 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13443.991 -13443.991 -13531.423 -13531.423 338.37148 338.37148 31317.057 31317.057 -432.80291 -432.80291 78000 -13447.02 -13447.02 -13531.674 -13531.674 327.61822 327.61822 31294.767 31294.767 1259.6728 1259.6728 Loop time of 17.8633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.981 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 | 17.785 | 17.785 | 17.785 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011146 | 0.011146 | 0.011146 | 0.0 | 0.06 Output | 2.7812e-05 | 2.7812e-05 | 2.7812e-05 | 0.0 | 0.00 Modify | 0.061815 | 0.061815 | 0.061815 | 0.0 | 0.35 Other | | 0.004855 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447642808741, Press = 1.04654780145226 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13447.02 -13447.02 -13531.674 -13531.674 327.61822 327.61822 31294.767 31294.767 1259.6728 1259.6728 79000 -13444.601 -13444.601 -13531.452 -13531.452 336.12053 336.12053 31287.174 31287.174 2027.5237 2027.5237 Loop time of 17.8583 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.996 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 | 17.78 | 17.78 | 17.78 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 0.06 Output | 4.4564e-05 | 4.4564e-05 | 4.4564e-05 | 0.0 | 0.00 Modify | 0.061818 | 0.061818 | 0.061818 | 0.0 | 0.35 Other | | 0.004864 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401229782859, Press = 1.78821767250771 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13444.601 -13444.601 -13531.452 -13531.452 336.12053 336.12053 31287.174 31287.174 2027.5237 2027.5237 80000 -13445.475 -13445.475 -13530.154 -13530.154 327.71494 327.71494 31328.351 31328.351 -1400.1315 -1400.1315 Loop time of 17.8942 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.884 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 | 17.816 | 17.816 | 17.816 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0111 | 0.0111 | 0.0111 | 0.0 | 0.06 Output | 2.6089e-05 | 2.6089e-05 | 2.6089e-05 | 0.0 | 0.00 Modify | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.35 Other | | 0.004852 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401358859746, Press = 1.91424526950724 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13445.475 -13445.475 -13530.154 -13530.154 327.71494 327.71494 31328.351 31328.351 -1400.1315 -1400.1315 81000 -13446.727 -13446.727 -13530.986 -13530.986 326.09007 326.09007 31346.616 31346.616 -2976.159 -2976.159 Loop time of 17.9033 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.856 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 | 17.825 | 17.825 | 17.825 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01115 | 0.01115 | 0.01115 | 0.0 | 0.06 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.35 Other | | 0.004856 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396755740559, Press = 0.899458522018889 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13446.727 -13446.727 -13530.986 -13530.986 326.09007 326.09007 31346.616 31346.616 -2976.159 -2976.159 82000 -13443.424 -13443.424 -13531.407 -13531.407 340.50248 340.50248 31308.01 31308.01 386.35725 386.35725 Loop time of 17.8915 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.892 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 | 17.814 | 17.814 | 17.814 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011154 | 0.011154 | 0.011154 | 0.0 | 0.06 Output | 4.3582e-05 | 4.3582e-05 | 4.3582e-05 | 0.0 | 0.00 Modify | 0.061878 | 0.061878 | 0.061878 | 0.0 | 0.35 Other | | 0.004883 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417766470705, Press = 0.730913461752062 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13443.424 -13443.424 -13531.407 -13531.407 340.50248 340.50248 31308.01 31308.01 386.35725 386.35725 83000 -13446.473 -13446.473 -13530.948 -13530.948 326.92888 326.92888 31290.618 31290.618 1791.7841 1791.7841 Loop time of 17.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.957 hours/ns, 56.033 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 | 17.769 | 17.769 | 17.769 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011174 | 0.011174 | 0.011174 | 0.0 | 0.06 Output | 0.00010263 | 0.00010263 | 0.00010263 | 0.0 | 0.00 Modify | 0.061823 | 0.061823 | 0.061823 | 0.0 | 0.35 Other | | 0.004858 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41372045164, Press = 1.07243298801982 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13446.473 -13446.473 -13530.948 -13530.948 326.92888 326.92888 31290.618 31290.618 1791.7841 1791.7841 84000 -13441.39 -13441.39 -13527.913 -13527.913 334.85255 334.85255 31306.195 31306.195 832.14002 832.14002 Loop time of 17.9308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.981 hours/ns, 55.770 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 | 17.853 | 17.853 | 17.853 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011099 | 0.011099 | 0.011099 | 0.0 | 0.06 Output | 2.6379e-05 | 2.6379e-05 | 2.6379e-05 | 0.0 | 0.00 Modify | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.34 Other | | 0.00487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416453908504, Press = 1.29232783946356 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13441.39 -13441.39 -13527.913 -13527.913 334.85255 334.85255 31306.195 31306.195 832.14002 832.14002 85000 -13443.177 -13443.177 -13528.608 -13528.608 330.62985 330.62985 31312.823 31312.823 197.91957 197.91957 Loop time of 17.8952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.881 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 | 17.817 | 17.817 | 17.817 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 0.06 Output | 2.7622e-05 | 2.7622e-05 | 2.7622e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.35 Other | | 0.004875 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401184665315, Press = 1.15999272155897 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13443.177 -13443.177 -13528.608 -13528.608 330.62985 330.62985 31312.823 31312.823 197.91957 197.91957 86000 -13449.117 -13449.117 -13532.872 -13532.872 324.14041 324.14041 31312.152 31312.152 -276.65341 -276.65341 Loop time of 17.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.923 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 | 17.804 | 17.804 | 17.804 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011125 | 0.011125 | 0.011125 | 0.0 | 0.06 Output | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 | 0.0 | 0.00 Modify | 0.061794 | 0.061794 | 0.061794 | 0.0 | 0.35 Other | | 0.004865 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378187749746, Press = 1.10789447344665 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13449.117 -13449.117 -13532.872 -13532.872 324.14041 324.14041 31312.152 31312.152 -276.65341 -276.65341 87000 -13443.082 -13443.082 -13530.927 -13530.927 339.96887 339.96887 31326.678 31326.678 -1191.7354 -1191.7354 Loop time of 17.8592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.994 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 | 17.781 | 17.781 | 17.781 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011133 | 0.011133 | 0.011133 | 0.0 | 0.06 Output | 2.5618e-05 | 2.5618e-05 | 2.5618e-05 | 0.0 | 0.00 Modify | 0.061746 | 0.061746 | 0.061746 | 0.0 | 0.35 Other | | 0.004875 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353880097663, Press = 0.70010788688705 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13443.082 -13443.082 -13530.927 -13530.927 339.96887 339.96887 31326.678 31326.678 -1191.7354 -1191.7354 88000 -13447.644 -13447.644 -13532.59 -13532.59 328.75007 328.75007 31297.823 31297.823 926.94823 926.94823 Loop time of 17.9129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.826 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 | 17.835 | 17.835 | 17.835 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.06 Output | 2.9656e-05 | 2.9656e-05 | 2.9656e-05 | 0.0 | 0.00 Modify | 0.061806 | 0.061806 | 0.061806 | 0.0 | 0.35 Other | | 0.004854 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328430198976, Press = 0.304476115320683 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13447.644 -13447.644 -13532.59 -13532.59 328.75007 328.75007 31297.823 31297.823 926.94823 926.94823 89000 -13444.741 -13444.741 -13532.484 -13532.484 339.57671 339.57671 31269.236 31269.236 3444.5975 3444.5975 Loop time of 17.8811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.925 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 | 17.803 | 17.803 | 17.803 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 0.06 Output | 4.4012e-05 | 4.4012e-05 | 4.4012e-05 | 0.0 | 0.00 Modify | 0.061819 | 0.061819 | 0.061819 | 0.0 | 0.35 Other | | 0.004878 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295490040005, Press = 0.714204639069705 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13444.741 -13444.741 -13532.484 -13532.484 339.57671 339.57671 31269.236 31269.236 3444.5975 3444.5975 90000 -13447.033 -13447.033 -13531.576 -13531.576 327.18923 327.18923 31282.423 31282.423 2256.9101 2256.9101 Loop time of 17.8899 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.898 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 | 17.812 | 17.812 | 17.812 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011095 | 0.011095 | 0.011095 | 0.0 | 0.06 Output | 2.6299e-05 | 2.6299e-05 | 2.6299e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 0.0 | 0.35 Other | | 0.004862 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286959174298, Press = 1.64736809384528 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13447.033 -13447.033 -13531.576 -13531.576 327.18923 327.18923 31282.423 31282.423 2256.9101 2256.9101 91000 -13444.887 -13444.887 -13529.77 -13529.77 328.50722 328.50722 31319.726 31319.726 -589.7858 -589.7858 Loop time of 17.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.915 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 | 17.806 | 17.806 | 17.806 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011092 | 0.011092 | 0.011092 | 0.0 | 0.06 Output | 2.7491e-05 | 2.7491e-05 | 2.7491e-05 | 0.0 | 0.00 Modify | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.35 Other | | 0.004858 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.254350542129, Press = 1.44749489784554 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13444.887 -13444.887 -13529.77 -13529.77 328.50722 328.50722 31319.726 31319.726 -589.7858 -589.7858 92000 -13446.155 -13446.155 -13530.171 -13530.171 325.15049 325.15049 31339.865 31339.865 -2363.8757 -2363.8757 Loop time of 17.9024 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.858 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 | 17.825 | 17.825 | 17.825 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011107 | 0.011107 | 0.011107 | 0.0 | 0.06 Output | 3.8963e-05 | 3.8963e-05 | 3.8963e-05 | 0.0 | 0.00 Modify | 0.061818 | 0.061818 | 0.061818 | 0.0 | 0.35 Other | | 0.004861 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257465830431, Press = 0.98887597280576 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13446.155 -13446.155 -13530.171 -13530.171 325.15049 325.15049 31339.865 31339.865 -2363.8757 -2363.8757 93000 -13443.262 -13443.262 -13530.26 -13530.26 336.69089 336.69089 31317.364 31317.364 -390.69448 -390.69448 Loop time of 17.8642 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.962 hours/ns, 55.978 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 | 17.786 | 17.786 | 17.786 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 0.06 Output | 2.5658e-05 | 2.5658e-05 | 2.5658e-05 | 0.0 | 0.00 Modify | 0.061821 | 0.061821 | 0.061821 | 0.0 | 0.35 Other | | 0.004855 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.242824334174, Press = 0.379751124310472 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13443.262 -13443.262 -13530.26 -13530.26 336.69089 336.69089 31317.364 31317.364 -390.69448 -390.69448 94000 -13447.711 -13447.711 -13535.013 -13535.013 337.87018 337.87018 31286.666 31286.666 1708.3126 1708.3126 Loop time of 17.8739 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.948 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 | 17.796 | 17.796 | 17.796 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011154 | 0.011154 | 0.011154 | 0.0 | 0.06 Output | 2.5738e-05 | 2.5738e-05 | 2.5738e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.35 Other | | 0.004859 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.210387695677, Press = 0.800855832552316 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13447.711 -13447.711 -13535.013 -13535.013 337.87018 337.87018 31286.666 31286.666 1708.3126 1708.3126 95000 -13443.31 -13443.31 -13532.651 -13532.651 345.76165 345.76165 31296.316 31296.316 1191.0719 1191.0719 Loop time of 17.8578 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.960 hours/ns, 55.998 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 | 17.78 | 17.78 | 17.78 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 0.06 Output | 2.7773e-05 | 2.7773e-05 | 2.7773e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.35 Other | | 0.00488 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.190615044224, Press = 1.47681828332163 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13443.31 -13443.31 -13532.651 -13532.651 345.76165 345.76165 31296.316 31296.316 1191.0719 1191.0719 96000 -13442.841 -13442.841 -13528.756 -13528.756 332.4966 332.4966 31339.959 31339.959 -2060.3918 -2060.3918 Loop time of 17.9039 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.854 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 | 17.826 | 17.826 | 17.826 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011074 | 0.011074 | 0.011074 | 0.0 | 0.06 Output | 4.5536e-05 | 4.5536e-05 | 4.5536e-05 | 0.0 | 0.00 Modify | 0.061835 | 0.061835 | 0.061835 | 0.0 | 0.35 Other | | 0.004859 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169581235311, Press = 1.65337454187562 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13442.841 -13442.841 -13528.756 -13528.756 332.4966 332.4966 31339.959 31339.959 -2060.3918 -2060.3918 97000 -13450.035 -13450.035 -13533.305 -13533.305 322.2626 322.2626 31373.646 31373.646 -5486.9852 -5486.9852 Loop time of 17.9346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.758 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 | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 0.06 Output | 2.6359e-05 | 2.6359e-05 | 2.6359e-05 | 0.0 | 0.00 Modify | 0.061802 | 0.061802 | 0.061802 | 0.0 | 0.34 Other | | 0.004854 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.162420338393, Press = 0.692594658751005 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13450.035 -13450.035 -13533.305 -13533.305 322.2626 322.2626 31373.646 31373.646 -5486.9852 -5486.9852 98000 -13443.83 -13443.83 -13530.386 -13530.386 334.98144 334.98144 31316.516 31316.516 -170.5031 -170.5031 Loop time of 17.8875 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.905 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 | 17.81 | 17.81 | 17.81 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 0.06 Output | 2.7331e-05 | 2.7331e-05 | 2.7331e-05 | 0.0 | 0.00 Modify | 0.061839 | 0.061839 | 0.061839 | 0.0 | 0.35 Other | | 0.004862 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139823673156, Press = 0.437122206800426 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13443.83 -13443.83 -13530.386 -13530.386 334.98144 334.98144 31316.516 31316.516 -170.5031 -170.5031 99000 -13444.99 -13444.99 -13532.832 -13532.832 339.95668 339.95668 31290.219 31290.219 1692.2205 1692.2205 Loop time of 17.878 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.935 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 | 17.8 | 17.8 | 17.8 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.06 Output | 4.4995e-05 | 4.4995e-05 | 4.4995e-05 | 0.0 | 0.00 Modify | 0.061843 | 0.061843 | 0.061843 | 0.0 | 0.35 Other | | 0.004879 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121306621327, Press = 0.601641771477334 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13444.99 -13444.99 -13532.832 -13532.832 339.95668 339.95668 31290.219 31290.219 1692.2205 1692.2205 100000 -13439.511 -13439.511 -13528.418 -13528.418 344.07935 344.07935 31299.946 31299.946 1382.7065 1382.7065 Loop time of 17.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.915 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 | 17.806 | 17.806 | 17.806 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011216 | 0.011216 | 0.011216 | 0.0 | 0.06 Output | 2.5387e-05 | 2.5387e-05 | 2.5387e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.35 Other | | 0.004855 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.149706553238, Press = 1.1757901974307 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13439.511 -13439.511 -13528.418 -13528.418 344.07935 344.07935 31299.946 31299.946 1382.7065 1382.7065 101000 -13445.009 -13445.009 -13533.48 -13533.48 342.3942 342.3942 31322.835 31322.835 -1186.2587 -1186.2587 Loop time of 17.8349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.844 ns/day, 4.954 hours/ns, 56.070 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 | 17.757 | 17.757 | 17.757 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 0.06 Output | 2.692e-05 | 2.692e-05 | 2.692e-05 | 0.0 | 0.00 Modify | 0.06174 | 0.06174 | 0.06174 | 0.0 | 0.35 Other | | 0.004855 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164430120126, Press = 1.30840073324543 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13445.009 -13445.009 -13533.48 -13533.48 342.3942 342.3942 31322.835 31322.835 -1186.2587 -1186.2587 102000 -13440.06 -13440.06 -13528.375 -13528.375 341.78972 341.78972 31368.47 31368.47 -4339.113 -4339.113 Loop time of 17.8866 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.908 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 | 17.809 | 17.809 | 17.809 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 0.06 Output | 3.6198e-05 | 3.6198e-05 | 3.6198e-05 | 0.0 | 0.00 Modify | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.35 Other | | 0.004874 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.194110967529, Press = 0.883068828617683 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13440.06 -13440.06 -13528.375 -13528.375 341.78972 341.78972 31368.47 31368.47 -4339.113 -4339.113 103000 -13443.085 -13443.085 -13527.633 -13527.633 327.21003 327.21003 31338.374 31338.374 -1907.9402 -1907.9402 Loop time of 17.8742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.947 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 | 17.796 | 17.796 | 17.796 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.06 Output | 2.6009e-05 | 2.6009e-05 | 2.6009e-05 | 0.0 | 0.00 Modify | 0.061822 | 0.061822 | 0.061822 | 0.0 | 0.35 Other | | 0.004861 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187948301852, Press = 0.282554597939777 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13443.085 -13443.085 -13527.633 -13527.633 327.21003 327.21003 31338.374 31338.374 -1907.9402 -1907.9402 104000 -13443.785 -13443.785 -13528.867 -13528.867 329.2762 329.2762 31296.09 31296.09 1453.6795 1453.6795 Loop time of 17.885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.913 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 | 17.807 | 17.807 | 17.807 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011169 | 0.011169 | 0.011169 | 0.0 | 0.06 Output | 2.5538e-05 | 2.5538e-05 | 2.5538e-05 | 0.0 | 0.00 Modify | 0.061828 | 0.061828 | 0.061828 | 0.0 | 0.35 Other | | 0.004865 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197488854467, Press = 0.519832423314254 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13443.785 -13443.785 -13528.867 -13528.867 329.2762 329.2762 31296.09 31296.09 1453.6795 1453.6795 105000 -13446.938 -13446.938 -13532.775 -13532.775 332.19867 332.19867 31279.187 31279.187 2521.8719 2521.8719 Loop time of 17.8811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.925 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 | 17.803 | 17.803 | 17.803 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011165 | 0.011165 | 0.011165 | 0.0 | 0.06 Output | 2.8463e-05 | 2.8463e-05 | 2.8463e-05 | 0.0 | 0.00 Modify | 0.061766 | 0.061766 | 0.061766 | 0.0 | 0.35 Other | | 0.004879 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.173101006567, Press = 0.994339193630388 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13446.938 -13446.938 -13532.775 -13532.775 332.19867 332.19867 31279.187 31279.187 2521.8719 2521.8719 106000 -13444.485 -13444.485 -13530.071 -13530.071 331.22557 331.22557 31305.51 31305.51 608.00056 608.00056 Loop time of 17.9205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.802 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011125 | 0.011125 | 0.011125 | 0.0 | 0.06 Output | 4.3071e-05 | 4.3071e-05 | 4.3071e-05 | 0.0 | 0.00 Modify | 0.061844 | 0.061844 | 0.061844 | 0.0 | 0.35 Other | | 0.004861 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172570899187, Press = 1.30968967497772 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13444.485 -13444.485 -13530.071 -13530.071 331.22557 331.22557 31305.51 31305.51 608.00056 608.00056 107000 -13442.128 -13442.128 -13529.489 -13529.489 338.09743 338.09743 31333.871 31333.871 -1562.231 -1562.231 Loop time of 17.9192 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.978 hours/ns, 55.806 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 0.06 Output | 2.5548e-05 | 2.5548e-05 | 2.5548e-05 | 0.0 | 0.00 Modify | 0.061786 | 0.061786 | 0.061786 | 0.0 | 0.34 Other | | 0.004844 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.1689198126, Press = 1.02849700193329 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13442.128 -13442.128 -13529.489 -13529.489 338.09743 338.09743 31333.871 31333.871 -1562.231 -1562.231 108000 -13441.233 -13441.233 -13531.935 -13531.935 351.025 351.025 31333.548 31333.548 -1807.91 -1807.91 Loop time of 17.8752 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.944 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 | 17.797 | 17.797 | 17.797 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 0.06 Output | 2.7311e-05 | 2.7311e-05 | 2.7311e-05 | 0.0 | 0.00 Modify | 0.061844 | 0.061844 | 0.061844 | 0.0 | 0.35 Other | | 0.004856 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181517786397, Press = 0.515111702275637 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13441.233 -13441.233 -13531.935 -13531.935 351.025 351.025 31333.548 31333.548 -1807.91 -1807.91 109000 -13447.032 -13447.032 -13532.224 -13532.224 329.70031 329.70031 31305.795 31305.795 361.82115 361.82115 Loop time of 17.8944 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.883 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 | 17.817 | 17.817 | 17.817 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 0.06 Output | 4.3181e-05 | 4.3181e-05 | 4.3181e-05 | 0.0 | 0.00 Modify | 0.061777 | 0.061777 | 0.061777 | 0.0 | 0.35 Other | | 0.004866 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205518629741, Press = 0.375972716640541 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13447.032 -13447.032 -13532.224 -13532.224 329.70031 329.70031 31305.795 31305.795 361.82115 361.82115 110000 -13442.78 -13442.78 -13529.593 -13529.593 335.97497 335.97497 31274.994 31274.994 3209.868 3209.868 Loop time of 17.9006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.864 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 | 17.823 | 17.823 | 17.823 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.06 Output | 2.5879e-05 | 2.5879e-05 | 2.5879e-05 | 0.0 | 0.00 Modify | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.35 Other | | 0.004846 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.213702206634, Press = 0.635222862331834 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13442.78 -13442.78 -13529.593 -13529.593 335.97497 335.97497 31274.994 31274.994 3209.868 3209.868 111000 -13443.085 -13443.085 -13531.224 -13531.224 341.10518 341.10518 31298.657 31298.657 1199.3387 1199.3387 Loop time of 17.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.921 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 | 17.804 | 17.804 | 17.804 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 0.06 Output | 2.665e-05 | 2.665e-05 | 2.665e-05 | 0.0 | 0.00 Modify | 0.061786 | 0.061786 | 0.061786 | 0.0 | 0.35 Other | | 0.004874 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.214792593799, Press = 1.23522168994354 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13443.085 -13443.085 -13531.224 -13531.224 341.10518 341.10518 31298.657 31298.657 1199.3387 1199.3387 112000 -13445.295 -13445.295 -13531.959 -13531.959 335.39647 335.39647 31334.99 31334.99 -2088.0662 -2088.0662 Loop time of 17.886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.910 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 | 17.808 | 17.808 | 17.808 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011116 | 0.011116 | 0.011116 | 0.0 | 0.06 Output | 3.4364e-05 | 3.4364e-05 | 3.4364e-05 | 0.0 | 0.00 Modify | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.35 Other | | 0.004861 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.246829489523, Press = 0.992273838776843 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13445.295 -13445.295 -13531.959 -13531.959 335.39647 335.39647 31334.99 31334.99 -2088.0662 -2088.0662 113000 -13440.178 -13440.178 -13527.093 -13527.093 336.36934 336.36934 31355.464 31355.464 -3114.5579 -3114.5579 Loop time of 17.9002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.865 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 | 17.822 | 17.822 | 17.822 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 0.06 Output | 2.5508e-05 | 2.5508e-05 | 2.5508e-05 | 0.0 | 0.00 Modify | 0.061822 | 0.061822 | 0.061822 | 0.0 | 0.35 Other | | 0.004863 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257657328342, Press = 0.388087715260419 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13440.178 -13440.178 -13527.093 -13527.093 336.36934 336.36934 31355.464 31355.464 -3114.5579 -3114.5579 114000 -13447.936 -13447.936 -13534.159 -13534.159 333.69236 333.69236 31307.01 31307.01 161.7168 161.7168 Loop time of 17.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.792 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 | 17.846 | 17.846 | 17.846 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011095 | 0.011095 | 0.011095 | 0.0 | 0.06 Output | 9.6551e-05 | 9.6551e-05 | 9.6551e-05 | 0.0 | 0.00 Modify | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.34 Other | | 0.004868 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 31312.2756807511 LAMMPS calculation completed