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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6305927869 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_380272712420_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.631 47175.631 3664.9796 3664.9796 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1994 -1241.1994 Loop time of 101.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.153 hours/ns, 9.867 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 | 101.18 | 101.18 | 101.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032354 | 0.032354 | 0.032354 | 0.0 | 0.03 Output | 0.00017069 | 0.00017069 | 0.00017069 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.13 Other | | 0.01506 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1994 -1241.1994 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7602 -1071.7602 Loop time of 106.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.510 hours/ns, 9.413 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 | 106.06 | 106.06 | 106.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03243 | 0.03243 | 0.03243 | 0.0 | 0.03 Output | 0.00013814 | 0.00013814 | 0.00013814 | 0.0 | 0.00 Modify | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.12 Other | | 0.01573 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715666 ave 715666 max 715666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715666 Ave neighs/atom = 178.9165 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7602 -1071.7602 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.85476 240.85476 Loop time of 106.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.563 hours/ns, 9.396 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 | 106.25 | 106.25 | 106.25 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032006 | 0.032006 | 0.032006 | 0.0 | 0.03 Output | 9.7593e-05 | 9.7593e-05 | 9.7593e-05 | 0.0 | 0.00 Modify | 0.12814 | 0.12814 | 0.12814 | 0.0 | 0.12 Other | | 0.01628 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716026 ave 716026 max 716026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716026 Ave neighs/atom = 179.0065 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.85476 240.85476 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20458 -776.20458 Loop time of 106.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.602 hours/ns, 9.384 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 | 106.38 | 106.38 | 106.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034229 | 0.034229 | 0.034229 | 0.0 | 0.03 Output | 0.0001778 | 0.0001778 | 0.0001778 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 0.12 Other | | 0.01731 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715638 ave 715638 max 715638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715638 Ave neighs/atom = 178.9095 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20458 -776.20458 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71476 163.71476 Loop time of 106.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.568 hours/ns, 9.394 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 | 106.27 | 106.27 | 106.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032801 | 0.032801 | 0.032801 | 0.0 | 0.03 Output | 6.5353e-05 | 6.5353e-05 | 6.5353e-05 | 0.0 | 0.00 Modify | 0.12959 | 0.12959 | 0.12959 | 0.0 | 0.12 Other | | 0.0164 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715862 ave 715862 max 715862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715862 Ave neighs/atom = 178.9655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886412272086, Press = -328.473894624323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71476 163.71476 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22474 792.22474 Loop time of 106.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.587 hours/ns, 9.389 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 | 106.33 | 106.33 | 106.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033159 | 0.033159 | 0.033159 | 0.0 | 0.03 Output | 0.00011525 | 0.00011525 | 0.00011525 | 0.0 | 0.00 Modify | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.13 Other | | 0.01657 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715994 ave 715994 max 715994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715994 Ave neighs/atom = 178.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.488081468477, Press = -5.77666700677323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22474 792.22474 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10174 -555.10174 Loop time of 106.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.547 hours/ns, 9.401 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 | 106.19 | 106.19 | 106.19 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031608 | 0.031608 | 0.031608 | 0.0 | 0.03 Output | 0.00016374 | 0.00016374 | 0.00016374 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.13 Other | | 0.01616 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715952 ave 715952 max 715952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715952 Ave neighs/atom = 178.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919461653481, Press = 6.33446761991801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10174 -555.10174 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87026 309.87026 48025.588 48025.588 -1624.4299 -1624.4299 Loop time of 106.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.526 hours/ns, 9.408 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 | 106.11 | 106.11 | 106.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032678 | 0.032678 | 0.032678 | 0.0 | 0.03 Output | 6.2948e-05 | 6.2948e-05 | 6.2948e-05 | 0.0 | 0.00 Modify | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.13 Other | | 0.01605 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715728 ave 715728 max 715728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715728 Ave neighs/atom = 178.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081594695617, Press = -29.1113827720178 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87026 309.87026 48025.588 48025.588 -1624.4299 -1624.4299 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71148 313.71148 47901.848 47901.848 2548.8759 2548.8759 Loop time of 106.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.468 hours/ns, 9.426 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 | 105.9 | 105.9 | 105.9 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031875 | 0.031875 | 0.031875 | 0.0 | 0.03 Output | 9.571e-05 | 9.571e-05 | 9.571e-05 | 0.0 | 0.00 Modify | 0.13413 | 0.13413 | 0.13413 | 0.0 | 0.13 Other | | 0.01686 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715422 ave 715422 max 715422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715422 Ave neighs/atom = 178.8555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44585591192, Press = -2.21844975252642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71148 313.71148 47901.848 47901.848 2548.8759 2548.8759 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.5342 310.5342 47969.812 47969.812 -35.984457 -35.984457 Loop time of 106.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.604 hours/ns, 9.383 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 | 106.39 | 106.39 | 106.39 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033544 | 0.033544 | 0.033544 | 0.0 | 0.03 Output | 0.00012642 | 0.00012642 | 0.00012642 | 0.0 | 0.00 Modify | 0.13691 | 0.13691 | 0.13691 | 0.0 | 0.13 Other | | 0.0176 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716980 ave 716980 max 716980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716980 Ave neighs/atom = 179.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.656549210413, Press = 1.43522142319394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.5342 310.5342 47969.812 47969.812 -35.984457 -35.984457 11000 -13834.684 -13834.684 -13995.175 -13995.175 310.48058 310.48058 48005.272 48005.272 -661.7657 -661.7657 Loop time of 106.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.580 hours/ns, 9.391 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 | 106.3 | 106.3 | 106.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032311 | 0.032311 | 0.032311 | 0.0 | 0.03 Output | 6.8388e-05 | 6.8388e-05 | 6.8388e-05 | 0.0 | 0.00 Modify | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.13 Other | | 0.01696 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715938 ave 715938 max 715938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715938 Ave neighs/atom = 178.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.70344208232, Press = -4.67231635082809 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.684 -13834.684 -13995.175 -13995.175 310.48058 310.48058 48005.272 48005.272 -661.7657 -661.7657 12000 -13835.898 -13835.898 -13996.993 -13996.993 311.64953 311.64953 47956.327 47956.327 523.61304 523.61304 Loop time of 106.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.520 hours/ns, 9.410 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 | 106.09 | 106.09 | 106.09 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 0.03 Output | 0.00016346 | 0.00016346 | 0.00016346 | 0.0 | 0.00 Modify | 0.13577 | 0.13577 | 0.13577 | 0.0 | 0.13 Other | | 0.01723 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715596 ave 715596 max 715596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715596 Ave neighs/atom = 178.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382358848736, Press = -4.99503237851476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.898 -13835.898 -13996.993 -13996.993 311.64953 311.64953 47956.327 47956.327 523.61304 523.61304 13000 -13837.713 -13837.713 -13999.178 -13999.178 312.36417 312.36417 47966.915 47966.915 36.670801 36.670801 Loop time of 106.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.636 hours/ns, 9.373 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 | 106.5 | 106.5 | 106.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032848 | 0.032848 | 0.032848 | 0.0 | 0.03 Output | 0.00016567 | 0.00016567 | 0.00016567 | 0.0 | 0.00 Modify | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.13 Other | | 0.01726 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715980 ave 715980 max 715980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715980 Ave neighs/atom = 178.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374981188686, Press = 1.04195321795384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.713 -13837.713 -13999.178 -13999.178 312.36417 312.36417 47966.915 47966.915 36.670801 36.670801 14000 -13835.422 -13835.422 -13995.426 -13995.426 309.53944 309.53944 48021.131 48021.131 -1004.8427 -1004.8427 Loop time of 106.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.572 hours/ns, 9.393 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 | 106.28 | 106.28 | 106.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031235 | 0.031235 | 0.031235 | 0.0 | 0.03 Output | 0.00014937 | 0.00014937 | 0.00014937 | 0.0 | 0.00 Modify | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.12 Other | | 0.01661 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715880 ave 715880 max 715880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715880 Ave neighs/atom = 178.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.497481694117, Press = -4.32987067586336 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13835.422 -13835.422 -13995.426 -13995.426 309.53944 309.53944 48021.131 48021.131 -1004.8427 -1004.8427 15000 -13836.236 -13836.236 -13995.492 -13995.492 308.09177 308.09177 47916.176 47916.176 1984.5326 1984.5326 Loop time of 106.397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.555 hours/ns, 9.399 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 | 106.21 | 106.21 | 106.21 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032573 | 0.032573 | 0.032573 | 0.0 | 0.03 Output | 6.946e-05 | 6.946e-05 | 6.946e-05 | 0.0 | 0.00 Modify | 0.13696 | 0.13696 | 0.13696 | 0.0 | 0.13 Other | | 0.01782 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715398 ave 715398 max 715398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715398 Ave neighs/atom = 178.8495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.682122546775, Press = -5.76867137005784 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13836.236 -13836.236 -13995.492 -13995.492 308.09177 308.09177 47916.176 47916.176 1984.5326 1984.5326 16000 -13833.736 -13833.736 -13996.121 -13996.121 314.14525 314.14525 47969.75 47969.75 435.22248 435.22248 Loop time of 106.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.594 hours/ns, 9.386 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 | 106.35 | 106.35 | 106.35 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032951 | 0.032951 | 0.032951 | 0.0 | 0.03 Output | 0.00020934 | 0.00020934 | 0.00020934 | 0.0 | 0.00 Modify | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.13 Other | | 0.0174 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716472 ave 716472 max 716472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716472 Ave neighs/atom = 179.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.549055494767, Press = 2.84058094373966 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13833.736 -13833.736 -13996.121 -13996.121 314.14525 314.14525 47969.75 47969.75 435.22248 435.22248 17000 -13840.335 -13840.335 -13999.499 -13999.499 307.91503 307.91503 47996.37 47996.37 -869.20103 -869.20103 Loop time of 106.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.560 hours/ns, 9.397 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 | 106.23 | 106.23 | 106.23 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032019 | 0.032019 | 0.032019 | 0.0 | 0.03 Output | 6.2938e-05 | 6.2938e-05 | 6.2938e-05 | 0.0 | 0.00 Modify | 0.1348 | 0.1348 | 0.1348 | 0.0 | 0.13 Other | | 0.01727 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715672 ave 715672 max 715672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715672 Ave neighs/atom = 178.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462496557046, Press = -2.89954396345991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13840.335 -13840.335 -13999.499 -13999.499 307.91503 307.91503 47996.37 47996.37 -869.20103 -869.20103 18000 -13835.753 -13835.753 -14000.334 -14000.334 318.39263 318.39263 47966.188 47966.188 6.3472719 6.3472719 Loop time of 106.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.551 hours/ns, 9.400 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 | 106.19 | 106.19 | 106.19 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034218 | 0.034218 | 0.034218 | 0.0 | 0.03 Output | 0.00014124 | 0.00014124 | 0.00014124 | 0.0 | 0.00 Modify | 0.13677 | 0.13677 | 0.13677 | 0.0 | 0.13 Other | | 0.01742 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715264 ave 715264 max 715264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715264 Ave neighs/atom = 178.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388595656329, Press = -2.94749043691099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13835.753 -13835.753 -14000.334 -14000.334 318.39263 318.39263 47966.188 47966.188 6.3472719 6.3472719 19000 -13830.971 -13830.971 -13996.941 -13996.941 321.0793 321.0793 47977.159 47977.159 129.62227 129.62227 Loop time of 106.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.540 hours/ns, 9.403 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 | 106.16 | 106.16 | 106.16 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033424 | 0.033424 | 0.033424 | 0.0 | 0.03 Output | 5.7458e-05 | 5.7458e-05 | 5.7458e-05 | 0.0 | 0.00 Modify | 0.13634 | 0.13634 | 0.13634 | 0.0 | 0.13 Other | | 0.01733 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715862 ave 715862 max 715862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715862 Ave neighs/atom = 178.9655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374096575723, Press = -0.902007472292235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13830.971 -13830.971 -13996.941 -13996.941 321.0793 321.0793 47977.159 47977.159 129.62227 129.62227 20000 -13837.773 -13837.773 -13999.753 -13999.753 313.36178 313.36178 47978.875 47978.875 -337.56868 -337.56868 Loop time of 106.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.570 hours/ns, 9.394 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 | 106.27 | 106.27 | 106.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031731 | 0.031731 | 0.031731 | 0.0 | 0.03 Output | 0.00015254 | 0.00015254 | 0.00015254 | 0.0 | 0.00 Modify | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.13 Other | | 0.01723 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715854 ave 715854 max 715854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715854 Ave neighs/atom = 178.9635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433570412473, Press = -0.996958242652106 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13837.773 -13837.773 -13999.753 -13999.753 313.36178 313.36178 47978.875 47978.875 -337.56868 -337.56868 21000 -13826.029 -13826.029 -13990.545 -13990.545 318.26666 318.26666 48018.235 48018.235 -302.76484 -302.76484 Loop time of 106.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.548 hours/ns, 9.401 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 | 106.19 | 106.19 | 106.19 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 0.03 Output | 6.4341e-05 | 6.4341e-05 | 6.4341e-05 | 0.0 | 0.00 Modify | 0.13651 | 0.13651 | 0.13651 | 0.0 | 0.13 Other | | 0.01756 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715680 ave 715680 max 715680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715680 Ave neighs/atom = 178.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518959341915, Press = -2.37091123920525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13826.029 -13826.029 -13990.545 -13990.545 318.26666 318.26666 48018.235 48018.235 -302.76484 -302.76484 22000 -13838.045 -13838.045 -14002.987 -14002.987 319.09137 319.09137 47936.65 47936.65 658.18746 658.18746 Loop time of 106.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.512 hours/ns, 9.412 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 | 106.07 | 106.07 | 106.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 0.03 Output | 7.446e-05 | 7.446e-05 | 7.446e-05 | 0.0 | 0.00 Modify | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.12 Other | | 0.01388 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715798 ave 715798 max 715798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715798 Ave neighs/atom = 178.9495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.579828928716, Press = -1.68596522499287 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13838.045 -13838.045 -14002.987 -14002.987 319.09137 319.09137 47936.65 47936.65 658.18746 658.18746 23000 -13831.5 -13831.5 -13996.206 -13996.206 318.6344 318.6344 47988.351 47988.351 -111.15015 -111.15015 Loop time of 106.176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.493 hours/ns, 9.418 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 | 106 | 106 | 106 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 0.03 Output | 7.2015e-05 | 7.2015e-05 | 7.2015e-05 | 0.0 | 0.00 Modify | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.12 Other | | 0.01365 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715642 ave 715642 max 715642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715642 Ave neighs/atom = 178.9105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.600009691679, Press = 1.70057570077672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13831.5 -13831.5 -13996.206 -13996.206 318.6344 318.6344 47988.351 47988.351 -111.15015 -111.15015 24000 -13835.552 -13835.552 -13997.641 -13997.641 313.5713 313.5713 48042.862 48042.862 -1918.162 -1918.162 Loop time of 106.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 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 | 106.11 | 106.11 | 106.11 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030171 | 0.030171 | 0.030171 | 0.0 | 0.03 Output | 7.0883e-05 | 7.0883e-05 | 7.0883e-05 | 0.0 | 0.00 Modify | 0.12684 | 0.12684 | 0.12684 | 0.0 | 0.12 Other | | 0.01375 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715938 ave 715938 max 715938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715938 Ave neighs/atom = 178.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.538220102049, Press = -2.97328521879453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13835.552 -13835.552 -13997.641 -13997.641 313.5713 313.5713 48042.862 48042.862 -1918.162 -1918.162 25000 -13837.844 -13837.844 -13997.068 -13997.068 308.02938 308.02938 47938.882 47938.882 902.53753 902.53753 Loop time of 105.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.413 hours/ns, 9.444 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 | 105.72 | 105.72 | 105.72 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029852 | 0.029852 | 0.029852 | 0.0 | 0.03 Output | 6.6875e-05 | 6.6875e-05 | 6.6875e-05 | 0.0 | 0.00 Modify | 0.12604 | 0.12604 | 0.12604 | 0.0 | 0.12 Other | | 0.01328 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715206 ave 715206 max 715206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715206 Ave neighs/atom = 178.8015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458867835475, Press = -2.24658400457972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13837.844 -13837.844 -13997.068 -13997.068 308.02938 308.02938 47938.882 47938.882 902.53753 902.53753 26000 -13834.091 -13834.091 -13995.983 -13995.983 313.19051 313.19051 47963.645 47963.645 515.58006 515.58006 Loop time of 105.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.401 hours/ns, 9.448 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 | 105.68 | 105.68 | 105.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02974 | 0.02974 | 0.02974 | 0.0 | 0.03 Output | 7.0823e-05 | 7.0823e-05 | 7.0823e-05 | 0.0 | 0.00 Modify | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.12 Other | | 0.0133 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716602 ave 716602 max 716602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716602 Ave neighs/atom = 179.1505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45438288905, Press = 0.397379924199975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13834.091 -13834.091 -13995.983 -13995.983 313.19051 313.19051 47963.645 47963.645 515.58006 515.58006 27000 -13839.719 -13839.719 -13999.692 -13999.692 309.47925 309.47925 47984.368 47984.368 -555.6159 -555.6159 Loop time of 105.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.398 hours/ns, 9.449 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 | 105.66 | 105.66 | 105.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029869 | 0.029869 | 0.029869 | 0.0 | 0.03 Output | 6.1024e-05 | 6.1024e-05 | 6.1024e-05 | 0.0 | 0.00 Modify | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.12 Other | | 0.01328 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716080 ave 716080 max 716080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716080 Ave neighs/atom = 179.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376421877674, Press = -1.31346625113725 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13839.719 -13839.719 -13999.692 -13999.692 309.47925 309.47925 47984.368 47984.368 -555.6159 -555.6159 28000 -13831.663 -13831.663 -13998.062 -13998.062 321.91041 321.91041 47978.187 47978.187 -43.280245 -43.280245 Loop time of 105.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.395 hours/ns, 9.450 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 | 105.65 | 105.65 | 105.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029782 | 0.029782 | 0.029782 | 0.0 | 0.03 Output | 6.4331e-05 | 6.4331e-05 | 6.4331e-05 | 0.0 | 0.00 Modify | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.12 Other | | 0.01327 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715758 ave 715758 max 715758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715758 Ave neighs/atom = 178.9395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371153648321, Press = -2.0744537457846 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13831.663 -13831.663 -13998.062 -13998.062 321.91041 321.91041 47978.187 47978.187 -43.280245 -43.280245 29000 -13836.767 -13836.767 -14000.977 -14000.977 317.67576 317.67576 47922.434 47922.434 1303.398 1303.398 Loop time of 106.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.501 hours/ns, 9.416 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 | 106.03 | 106.03 | 106.03 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029751 | 0.029751 | 0.029751 | 0.0 | 0.03 Output | 5.9952e-05 | 5.9952e-05 | 5.9952e-05 | 0.0 | 0.00 Modify | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.12 Other | | 0.01333 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715832 ave 715832 max 715832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715832 Ave neighs/atom = 178.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399893639759, Press = 1.79738666392559 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13836.767 -13836.767 -14000.977 -14000.977 317.67576 317.67576 47922.434 47922.434 1303.398 1303.398 30000 -13830.445 -13830.445 -13997.129 -13997.129 322.461 322.461 48046.741 48046.741 -1840.6135 -1840.6135 Loop time of 106.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.447 hours/ns, 9.433 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 | 105.84 | 105.84 | 105.84 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02969 | 0.02969 | 0.02969 | 0.0 | 0.03 Output | 6.2588e-05 | 6.2588e-05 | 6.2588e-05 | 0.0 | 0.00 Modify | 0.12604 | 0.12604 | 0.12604 | 0.0 | 0.12 Other | | 0.01334 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716098 ave 716098 max 716098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716098 Ave neighs/atom = 179.0245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484461706141, Press = -0.951646082785322 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13830.445 -13830.445 -13997.129 -13997.129 322.461 322.461 48046.741 48046.741 -1840.6135 -1840.6135 31000 -13835.8 -13835.8 -13999.519 -13999.519 316.72458 316.72458 47941.58 47941.58 844.33738 844.33738 Loop time of 106.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.446 hours/ns, 9.434 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 | 105.83 | 105.83 | 105.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029737 | 0.029737 | 0.029737 | 0.0 | 0.03 Output | 6.0924e-05 | 6.0924e-05 | 6.0924e-05 | 0.0 | 0.00 Modify | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.12 Other | | 0.01318 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715226 ave 715226 max 715226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715226 Ave neighs/atom = 178.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494228873757, Press = -1.8723222649551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13835.8 -13835.8 -13999.519 -13999.519 316.72458 316.72458 47941.58 47941.58 844.33738 844.33738 32000 -13839.146 -13839.146 -13997.502 -13997.502 306.35012 306.35012 47952.584 47952.584 592.57261 592.57261 Loop time of 106.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.461 hours/ns, 9.429 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 | 105.89 | 105.89 | 105.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029802 | 0.029802 | 0.029802 | 0.0 | 0.03 Output | 6.4832e-05 | 6.4832e-05 | 6.4832e-05 | 0.0 | 0.00 Modify | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.12 Other | | 0.01319 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716002 ave 716002 max 716002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716002 Ave neighs/atom = 179.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487846623735, Press = -0.0872184438851059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13839.146 -13839.146 -13997.502 -13997.502 306.35012 306.35012 47952.584 47952.584 592.57261 592.57261 33000 -13837.332 -13837.332 -13999.568 -13999.568 313.85646 313.85646 48004.463 48004.463 -1091.0294 -1091.0294 Loop time of 105.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.395 hours/ns, 9.450 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 | 105.65 | 105.65 | 105.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029885 | 0.029885 | 0.029885 | 0.0 | 0.03 Output | 5.7047e-05 | 5.7047e-05 | 5.7047e-05 | 0.0 | 0.00 Modify | 0.12644 | 0.12644 | 0.12644 | 0.0 | 0.12 Other | | 0.01318 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716174 ave 716174 max 716174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716174 Ave neighs/atom = 179.0435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374699163118, Press = -1.03401681650878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13837.332 -13837.332 -13999.568 -13999.568 313.85646 313.85646 48004.463 48004.463 -1091.0294 -1091.0294 34000 -13836.251 -13836.251 -13999.255 -13999.255 315.34231 315.34231 47959.375 47959.375 408.9604 408.9604 Loop time of 105.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.395 hours/ns, 9.450 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 | 105.65 | 105.65 | 105.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029857 | 0.029857 | 0.029857 | 0.0 | 0.03 Output | 5.5323e-05 | 5.5323e-05 | 5.5323e-05 | 0.0 | 0.00 Modify | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.12 Other | | 0.01321 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715340 ave 715340 max 715340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715340 Ave neighs/atom = 178.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361237655028, Press = -1.80839736865135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13836.251 -13836.251 -13999.255 -13999.255 315.34231 315.34231 47959.375 47959.375 408.9604 408.9604 35000 -13841.241 -13841.241 -13999.492 -13999.492 306.14586 306.14586 47937.224 47937.224 894.0471 894.0471 Loop time of 105.927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.424 hours/ns, 9.440 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 | 105.76 | 105.76 | 105.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029697 | 0.029697 | 0.029697 | 0.0 | 0.03 Output | 5.9081e-05 | 5.9081e-05 | 5.9081e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.12 Other | | 0.01304 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715738 ave 715738 max 715738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715738 Ave neighs/atom = 178.9345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267306863388, Press = 0.559801367277848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13841.241 -13841.241 -13999.492 -13999.492 306.14586 306.14586 47937.224 47937.224 894.0471 894.0471 36000 -13833.618 -13833.618 -13997.262 -13997.262 316.58045 316.58045 48070.782 48070.782 -2604.2136 -2604.2136 Loop time of 105.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.368 hours/ns, 9.458 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 | 105.56 | 105.56 | 105.56 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029595 | 0.029595 | 0.029595 | 0.0 | 0.03 Output | 6.0694e-05 | 6.0694e-05 | 6.0694e-05 | 0.0 | 0.00 Modify | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.12 Other | | 0.0131 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715968 ave 715968 max 715968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715968 Ave neighs/atom = 178.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.237291166404, Press = -0.840683886010666 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13833.618 -13833.618 -13997.262 -13997.262 316.58045 316.58045 48070.782 48070.782 -2604.2136 -2604.2136 37000 -13837.636 -13837.636 -13998.659 -13998.659 311.51087 311.51087 47955.626 47955.626 460.94751 460.94751 Loop time of 105.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.349 hours/ns, 9.465 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 | 105.49 | 105.49 | 105.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029618 | 0.029618 | 0.029618 | 0.0 | 0.03 Output | 6.0964e-05 | 6.0964e-05 | 6.0964e-05 | 0.0 | 0.00 Modify | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.12 Other | | 0.01303 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715150 ave 715150 max 715150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715150 Ave neighs/atom = 178.7875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235393386926, Press = -2.6784661752466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13837.636 -13837.636 -13998.659 -13998.659 311.51087 311.51087 47955.626 47955.626 460.94751 460.94751 38000 -13836.396 -13836.396 -13999.579 -13999.579 315.68994 315.68994 47946.253 47946.253 699.76341 699.76341 Loop time of 105.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.391 hours/ns, 9.451 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 | 105.64 | 105.64 | 105.64 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029677 | 0.029677 | 0.029677 | 0.0 | 0.03 Output | 6.0032e-05 | 6.0032e-05 | 6.0032e-05 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.12 Other | | 0.01306 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716202 ave 716202 max 716202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716202 Ave neighs/atom = 179.0505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198838347906, Press = 0.317217640879289 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13836.396 -13836.396 -13999.579 -13999.579 315.68994 315.68994 47946.253 47946.253 699.76341 699.76341 39000 -13832.233 -13832.233 -13996.878 -13996.878 318.51605 318.51605 48025.358 48025.358 -1335.7855 -1335.7855 Loop time of 105.783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.384 hours/ns, 9.453 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 | 105.61 | 105.61 | 105.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029746 | 0.029746 | 0.029746 | 0.0 | 0.03 Output | 5.9893e-05 | 5.9893e-05 | 5.9893e-05 | 0.0 | 0.00 Modify | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.12 Other | | 0.01305 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716004 ave 716004 max 716004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716004 Ave neighs/atom = 179.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216314474892, Press = -0.491624830714043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13832.233 -13832.233 -13996.878 -13996.878 318.51605 318.51605 48025.358 48025.358 -1335.7855 -1335.7855 40000 -13838 -13838 -14000.498 -14000.498 314.36338 314.36338 47964.65 47964.65 -32.184802 -32.184802 Loop time of 105.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.416 hours/ns, 9.443 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 | 105.73 | 105.73 | 105.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029735 | 0.029735 | 0.029735 | 0.0 | 0.03 Output | 6.0974e-05 | 6.0974e-05 | 6.0974e-05 | 0.0 | 0.00 Modify | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.12 Other | | 0.01301 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715314 ave 715314 max 715314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715314 Ave neighs/atom = 178.8285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253532704074, Press = -1.75086554318049 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13838 -13838 -14000.498 -14000.498 314.36338 314.36338 47964.65 47964.65 -32.184802 -32.184802 41000 -13834.857 -13834.857 -13997.068 -13997.068 313.80744 313.80744 47943.023 47943.023 914.58076 914.58076 Loop time of 105.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.394 hours/ns, 9.450 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 | 105.65 | 105.65 | 105.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 0.03 Output | 5.9252e-05 | 5.9252e-05 | 5.9252e-05 | 0.0 | 0.00 Modify | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.12 Other | | 0.01304 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716000 ave 716000 max 716000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716000 Ave neighs/atom = 179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.293120728587, Press = -0.564796092432971 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps,s max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13899.076 -13899.076 -14029.829 -14029.829 252.95132 252.95132 47819.609 47819.609 171.39167 171.39167 42000 -13894.29 -13894.29 -14027.469 -14027.469 257.64446 257.64446 47835.928 47835.928 -58.802352 -58.802352 Loop time of 104.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.071 hours/ns, 9.555 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 | 104.49 | 104.49 | 104.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029818 | 0.029818 | 0.029818 | 0.0 | 0.03 Output | 6.1185e-05 | 6.1185e-05 | 6.1185e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.12 Other | | 0.01342 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715540 ave 715540 max 715540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715540 Ave neighs/atom = 178.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.502762214728, Press = -0.167968113413567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13894.29 -13894.29 -14027.469 -14027.469 257.64446 257.64446 47835.928 47835.928 -58.802352 -58.802352 43000 -13898.119 -13898.119 -14029.33 -14029.33 253.83646 253.83646 47820.319 47820.319 248.73301 248.73301 Loop time of 104.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.149 hours/ns, 9.529 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 | 104.76 | 104.76 | 104.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030116 | 0.030116 | 0.030116 | 0.0 | 0.03 Output | 0.00013087 | 0.00013087 | 0.00013087 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.12 Other | | 0.01419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715318 ave 715318 max 715318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715318 Ave neighs/atom = 178.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.505366634947, Press = -0.220245371000135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13898.119 -13898.119 -14029.33 -14029.33 253.83646 253.83646 47820.319 47820.319 248.73301 248.73301 44000 -13895.964 -13895.964 -14028.335 -14028.335 256.08212 256.08212 47835.895 47835.895 -76.074811 -76.074811 Loop time of 105.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.172 hours/ns, 9.522 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 | 104.84 | 104.84 | 104.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030372 | 0.030372 | 0.030372 | 0.0 | 0.03 Output | 5.9882e-05 | 5.9882e-05 | 5.9882e-05 | 0.0 | 0.00 Modify | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.12 Other | | 0.01505 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715140 ave 715140 max 715140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715140 Ave neighs/atom = 178.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.540023786022, Press = -0.89929407772742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13895.964 -13895.964 -14028.335 -14028.335 256.08212 256.08212 47835.895 47835.895 -76.074811 -76.074811 45000 -13897.267 -13897.267 -14030.214 -14030.214 257.19578 257.19578 47852.717 47852.717 -754.51376 -754.51376 Loop time of 104.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.116 hours/ns, 9.540 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 | 104.64 | 104.64 | 104.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030327 | 0.030327 | 0.030327 | 0.0 | 0.03 Output | 6.3439e-05 | 6.3439e-05 | 6.3439e-05 | 0.0 | 0.00 Modify | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.12 Other | | 0.01488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715460 ave 715460 max 715460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715460 Ave neighs/atom = 178.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.54523234432, Press = -0.803245117755751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13897.267 -13897.267 -14030.214 -14030.214 257.19578 257.19578 47852.717 47852.717 -754.51376 -754.51376 46000 -13902.448 -13902.448 -14031.251 -14031.251 249.17982 249.17982 47846.612 47846.612 -889.00666 -889.00666 Loop time of 104.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.136 hours/ns, 9.534 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 | 104.71 | 104.71 | 104.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 0.03 Output | 6.398e-05 | 6.398e-05 | 6.398e-05 | 0.0 | 0.00 Modify | 0.12987 | 0.12987 | 0.12987 | 0.0 | 0.12 Other | | 0.01481 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715034 ave 715034 max 715034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715034 Ave neighs/atom = 178.7585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.556796152199, Press = -0.838633872951029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13902.448 -13902.448 -14031.251 -14031.251 249.17982 249.17982 47846.612 47846.612 -889.00666 -889.00666 47000 -13897.63 -13897.63 -14027.366 -14027.366 250.9823 250.9823 47892.332 47892.332 -1738.7792 -1738.7792 Loop time of 104.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.032 hours/ns, 9.568 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 | 104.34 | 104.34 | 104.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 0.03 Output | 5.6886e-05 | 5.6886e-05 | 5.6886e-05 | 0.0 | 0.00 Modify | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.13 Other | | 0.01491 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715044 ave 715044 max 715044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715044 Ave neighs/atom = 178.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.514015488733, Press = -0.39780295969516 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13897.63 -13897.63 -14027.366 -14027.366 250.9823 250.9823 47892.332 47892.332 -1738.7792 -1738.7792 48000 -13897.443 -13897.443 -14027.694 -14027.694 251.97897 251.97897 47915.48 47915.48 -2413.4687 -2413.4687 Loop time of 104.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.085 hours/ns, 9.551 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 | 104.53 | 104.53 | 104.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03002 | 0.03002 | 0.03002 | 0.0 | 0.03 Output | 6.3089e-05 | 6.3089e-05 | 6.3089e-05 | 0.0 | 0.00 Modify | 0.12981 | 0.12981 | 0.12981 | 0.0 | 0.12 Other | | 0.01394 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714914 ave 714914 max 714914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714914 Ave neighs/atom = 178.7285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.530117610278, Press = 0.460679647038828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13897.443 -13897.443 -14027.694 -14027.694 251.97897 251.97897 47915.48 47915.48 -2413.4687 -2413.4687 49000 -13894.881 -13894.881 -14028.476 -14028.476 258.45027 258.45027 47870.569 47870.569 -1222.0251 -1222.0251 Loop time of 104.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.126 hours/ns, 9.537 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 | 104.68 | 104.68 | 104.68 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030289 | 0.030289 | 0.030289 | 0.0 | 0.03 Output | 5.5324e-05 | 5.5324e-05 | 5.5324e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.12 Other | | 0.01504 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714644 ave 714644 max 714644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714644 Ave neighs/atom = 178.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.536550600925, Press = 0.682108905272292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13894.881 -13894.881 -14028.476 -14028.476 258.45027 258.45027 47870.569 47870.569 -1222.0251 -1222.0251 50000 -13898.549 -13898.549 -14029.862 -14029.862 254.03378 254.03378 47833.506 47833.506 -266.04006 -266.04006 Loop time of 104.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.114 hours/ns, 9.541 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 | 104.63 | 104.63 | 104.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030165 | 0.030165 | 0.030165 | 0.0 | 0.03 Output | 0.00014868 | 0.00014868 | 0.00014868 | 0.0 | 0.00 Modify | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.12 Other | | 0.01404 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714944 ave 714944 max 714944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714944 Ave neighs/atom = 178.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.567607662268, Press = 0.384587563168945 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13898.549 -13898.549 -14029.862 -14029.862 254.03378 254.03378 47833.506 47833.506 -266.04006 -266.04006 51000 -13895.418 -13895.418 -14027.938 -14027.938 256.36921 256.36921 47829.657 47829.657 145.68779 145.68779 Loop time of 104.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.103 hours/ns, 9.545 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 | 104.6 | 104.6 | 104.6 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 0.03 Output | 5.7748e-05 | 5.7748e-05 | 5.7748e-05 | 0.0 | 0.00 Modify | 0.13056 | 0.13056 | 0.13056 | 0.0 | 0.12 Other | | 0.01448 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715254 ave 715254 max 715254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715254 Ave neighs/atom = 178.8135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.562527700999, Press = 0.1412074552514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13895.418 -13895.418 -14027.938 -14027.938 256.36921 256.36921 47829.657 47829.657 145.68779 145.68779 52000 -13900.371 -13900.371 -14027.931 -14027.931 246.77481 246.77481 47808.126 47808.126 623.63804 623.63804 Loop time of 104.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.116 hours/ns, 9.541 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 | 104.64 | 104.64 | 104.64 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029756 | 0.029756 | 0.029756 | 0.0 | 0.03 Output | 0.00011471 | 0.00011471 | 0.00011471 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.12 Other | | 0.01331 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715578 ave 715578 max 715578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715578 Ave neighs/atom = 178.8945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.58786343181, Press = 0.198411094017752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13900.371 -13900.371 -14027.931 -14027.931 246.77481 246.77481 47808.126 47808.126 623.63804 623.63804 53000 -13896.731 -13896.731 -14029.25 -14029.25 256.36635 256.36635 47811.693 47811.693 394.53011 394.53011 Loop time of 104.927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.146 hours/ns, 9.530 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 | 104.75 | 104.75 | 104.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029816 | 0.029816 | 0.029816 | 0.0 | 0.03 Output | 6.2547e-05 | 6.2547e-05 | 6.2547e-05 | 0.0 | 0.00 Modify | 0.12984 | 0.12984 | 0.12984 | 0.0 | 0.12 Other | | 0.01424 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715708 ave 715708 max 715708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715708 Ave neighs/atom = 178.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.584606655682, Press = 0.0775934517297719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13896.731 -13896.731 -14029.25 -14029.25 256.36635 256.36635 47811.693 47811.693 394.53011 394.53011 54000 -13897.106 -13897.106 -14026.856 -14026.856 251.01132 251.01132 47803.39 47803.39 906.71351 906.71351 Loop time of 104.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.150 hours/ns, 9.529 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 | 104.77 | 104.77 | 104.77 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029726 | 0.029726 | 0.029726 | 0.0 | 0.03 Output | 6.0884e-05 | 6.0884e-05 | 6.0884e-05 | 0.0 | 0.00 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.12 Other | | 0.01368 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716092 ave 716092 max 716092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716092 Ave neighs/atom = 179.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.542955664071, Press = -0.0771341484774363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13897.106 -13897.106 -14026.856 -14026.856 251.01132 251.01132 47803.39 47803.39 906.71351 906.71351 55000 -13899.488 -13899.488 -14029.569 -14029.569 251.65081 251.65081 47797.829 47797.829 713.37794 713.37794 Loop time of 104.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.137 hours/ns, 9.533 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 | 104.72 | 104.72 | 104.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029819 | 0.029819 | 0.029819 | 0.0 | 0.03 Output | 5.6386e-05 | 5.6386e-05 | 5.6386e-05 | 0.0 | 0.00 Modify | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.12 Other | | 0.01406 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715838 ave 715838 max 715838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715838 Ave neighs/atom = 178.9595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.532063454162, Press = -0.449637621551486 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13899.488 -13899.488 -14029.569 -14029.569 251.65081 251.65081 47797.829 47797.829 713.37794 713.37794 56000 -13893.993 -13893.993 -14026.276 -14026.276 255.9093 255.9093 47815.556 47815.556 654.53326 654.53326 Loop time of 104.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.161 hours/ns, 9.526 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 | 104.81 | 104.81 | 104.81 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.03 Output | 5.9211e-05 | 5.9211e-05 | 5.9211e-05 | 0.0 | 0.00 Modify | 0.12945 | 0.12945 | 0.12945 | 0.0 | 0.12 Other | | 0.01452 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715640 ave 715640 max 715640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715640 Ave neighs/atom = 178.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.545015815653, Press = -0.645547661920547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13893.993 -13893.993 -14026.276 -14026.276 255.9093 255.9093 47815.556 47815.556 654.53326 654.53326 57000 -13900.986 -13900.986 -14030.062 -14030.062 249.70622 249.70622 47826.494 47826.494 -153.87494 -153.87494 Loop time of 104.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.074 hours/ns, 9.554 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 | 104.49 | 104.49 | 104.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029606 | 0.029606 | 0.029606 | 0.0 | 0.03 Output | 5.5635e-05 | 5.5635e-05 | 5.5635e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.12 Other | | 0.01371 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715624 ave 715624 max 715624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715624 Ave neighs/atom = 178.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.544386309322, Press = -1.18088959727829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13900.986 -13900.986 -14030.062 -14030.062 249.70622 249.70622 47826.494 47826.494 -153.87494 -153.87494 58000 -13899.455 -13899.455 -14029.987 -14029.987 252.52378 252.52378 47845.981 47845.981 -686.02155 -686.02155 Loop time of 104.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.062 hours/ns, 9.558 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 | 104.45 | 104.45 | 104.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 0.03 Output | 5.4271e-05 | 5.4271e-05 | 5.4271e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.12 Other | | 0.01376 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715426 ave 715426 max 715426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715426 Ave neighs/atom = 178.8565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.552364938488, Press = -0.763044616206792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13899.455 -13899.455 -14029.987 -14029.987 252.52378 252.52378 47845.981 47845.981 -686.02155 -686.02155 59000 -13902.183 -13902.183 -14031.26 -14031.26 249.70822 249.70822 47844.86 47844.86 -891.6027 -891.6027 Loop time of 104.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.128 hours/ns, 9.536 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 | 104.69 | 104.69 | 104.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030313 | 0.030313 | 0.030313 | 0.0 | 0.03 Output | 6.1826e-05 | 6.1826e-05 | 6.1826e-05 | 0.0 | 0.00 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.12 Other | | 0.01459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715322 ave 715322 max 715322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715322 Ave neighs/atom = 178.8305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.56035217512, Press = -0.499972927694124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13902.183 -13902.183 -14031.26 -14031.26 249.70822 249.70822 47844.86 47844.86 -891.6027 -891.6027 60000 -13897.407 -13897.407 -14029.345 -14029.345 255.2422 255.2422 47859.335 47859.335 -970.11683 -970.11683 Loop time of 104.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.099 hours/ns, 9.546 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 | 104.58 | 104.58 | 104.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 0.03 Output | 5.1547e-05 | 5.1547e-05 | 5.1547e-05 | 0.0 | 0.00 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.12 Other | | 0.0137 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715280 ave 715280 max 715280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715280 Ave neighs/atom = 178.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.55018961614, Press = -0.333543798755934 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13897.407 -13897.407 -14029.345 -14029.345 255.2422 255.2422 47859.335 47859.335 -970.11683 -970.11683 61000 -13901.441 -13901.441 -14029.299 -14029.299 247.35084 247.35084 47865.998 47865.998 -1265.9433 -1265.9433 Loop time of 104.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.147 hours/ns, 9.530 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 | 104.75 | 104.75 | 104.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029909 | 0.029909 | 0.029909 | 0.0 | 0.03 Output | 5.4673e-05 | 5.4673e-05 | 5.4673e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.12 Other | | 0.01481 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715166 ave 715166 max 715166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715166 Ave neighs/atom = 178.7915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.507622971747, Press = -0.131097696675545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13901.441 -13901.441 -14029.299 -14029.299 247.35084 247.35084 47865.998 47865.998 -1265.9433 -1265.9433 62000 -13898.844 -13898.844 -14028.963 -14028.963 251.72244 251.72244 47874.972 47874.972 -1338.6169 -1338.6169 Loop time of 104.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.164 hours/ns, 9.525 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 | 104.82 | 104.82 | 104.82 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029836 | 0.029836 | 0.029836 | 0.0 | 0.03 Output | 6.5573e-05 | 6.5573e-05 | 6.5573e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 0.12 Other | | 0.01465 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714972 ave 714972 max 714972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714972 Ave neighs/atom = 178.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497543813575, Press = 0.183315875976402 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13898.844 -13898.844 -14028.963 -14028.963 251.72244 251.72244 47874.972 47874.972 -1338.6169 -1338.6169 63000 -13898.002 -13898.002 -14027.65 -14027.65 250.81227 250.81227 47885.033 47885.033 -1535.2172 -1535.2172 Loop time of 104.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.046 hours/ns, 9.563 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 | 104.39 | 104.39 | 104.39 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.03 Output | 5.5734e-05 | 5.5734e-05 | 5.5734e-05 | 0.0 | 0.00 Modify | 0.12906 | 0.12906 | 0.12906 | 0.0 | 0.12 Other | | 0.01333 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715044 ave 715044 max 715044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715044 Ave neighs/atom = 178.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.506396436368, Press = 0.448990755380013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13898.002 -13898.002 -14027.65 -14027.65 250.81227 250.81227 47885.033 47885.033 -1535.2172 -1535.2172 64000 -13900.895 -13900.895 -14032.084 -14032.084 253.79429 253.79429 47856.605 47856.605 -1171.577 -1171.577 Loop time of 104.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.125 hours/ns, 9.537 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 | 104.68 | 104.68 | 104.68 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029975 | 0.029975 | 0.029975 | 0.0 | 0.03 Output | 5.3861e-05 | 5.3861e-05 | 5.3861e-05 | 0.0 | 0.00 Modify | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.12 Other | | 0.01426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714844 ave 714844 max 714844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714844 Ave neighs/atom = 178.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.509649583474, Press = 0.233247723978059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13900.895 -13900.895 -14032.084 -14032.084 253.79429 253.79429 47856.605 47856.605 -1171.577 -1171.577 65000 -13899.109 -13899.109 -14030.12 -14030.12 253.44827 253.44827 47832.239 47832.239 -275.13184 -275.13184 Loop time of 104.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.045 hours/ns, 9.564 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 | 104.39 | 104.39 | 104.39 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029672 | 0.029672 | 0.029672 | 0.0 | 0.03 Output | 6.0594e-05 | 6.0594e-05 | 6.0594e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.12 Other | | 0.01367 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715058 ave 715058 max 715058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715058 Ave neighs/atom = 178.7645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.490872438951, Press = 0.219078759868296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13899.109 -13899.109 -14030.12 -14030.12 253.44827 253.44827 47832.239 47832.239 -275.13184 -275.13184 66000 -13895.343 -13895.343 -14025.837 -14025.837 252.44827 252.44827 47836.735 47836.735 43.004617 43.004617 Loop time of 104.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.106 hours/ns, 9.544 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 | 104.61 | 104.61 | 104.61 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 0.03 Output | 5.9822e-05 | 5.9822e-05 | 5.9822e-05 | 0.0 | 0.00 Modify | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.12 Other | | 0.01462 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715300 ave 715300 max 715300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715300 Ave neighs/atom = 178.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.466423523054, Press = 0.29681341959304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13895.343 -13895.343 -14025.837 -14025.837 252.44827 252.44827 47836.735 47836.735 43.004617 43.004617 67000 -13898.998 -13898.998 -14029.58 -14029.58 252.61943 252.61943 47825.87 47825.87 12.486554 12.486554 Loop time of 104.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.146 hours/ns, 9.531 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 | 104.75 | 104.75 | 104.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029947 | 0.029947 | 0.029947 | 0.0 | 0.03 Output | 5.4101e-05 | 5.4101e-05 | 5.4101e-05 | 0.0 | 0.00 Modify | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.12 Other | | 0.01406 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715474 ave 715474 max 715474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715474 Ave neighs/atom = 178.8685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497082811533, Press = 0.473267554187847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13898.998 -13898.998 -14029.58 -14029.58 252.61943 252.61943 47825.87 47825.87 12.486554 12.486554 68000 -13897.488 -13897.488 -14029.146 -14029.146 254.70196 254.70196 47802.981 47802.981 726.44002 726.44002 Loop time of 104.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.100 hours/ns, 9.546 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 | 104.59 | 104.59 | 104.59 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029804 | 0.029804 | 0.029804 | 0.0 | 0.03 Output | 0.00010026 | 0.00010026 | 0.00010026 | 0.0 | 0.00 Modify | 0.12929 | 0.12929 | 0.12929 | 0.0 | 0.12 Other | | 0.01389 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715298 ave 715298 max 715298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715298 Ave neighs/atom = 178.8245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.48959711757, Press = 1.11471138025877 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13897.488 -13897.488 -14029.146 -14029.146 254.70196 254.70196 47802.981 47802.981 726.44002 726.44002 69000 -13898.981 -13898.981 -14029.654 -14029.654 252.79754 252.79754 47778.552 47778.552 1369.581 1369.581 Loop time of 104.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.132 hours/ns, 9.535 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 | 104.7 | 104.7 | 104.7 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030012 | 0.030012 | 0.030012 | 0.0 | 0.03 Output | 5.322e-05 | 5.322e-05 | 5.322e-05 | 0.0 | 0.00 Modify | 0.12944 | 0.12944 | 0.12944 | 0.0 | 0.12 Other | | 0.01391 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715938 ave 715938 max 715938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715938 Ave neighs/atom = 178.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.491584236166, Press = 0.786501453919797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13898.981 -13898.981 -14029.654 -14029.654 252.79754 252.79754 47778.552 47778.552 1369.581 1369.581 70000 -13898.005 -13898.005 -14029.571 -14029.571 254.5228 254.5228 47806.711 47806.711 536.34011 536.34011 Loop time of 104.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.105 hours/ns, 9.544 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 | 104.61 | 104.61 | 104.61 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030003 | 0.030003 | 0.030003 | 0.0 | 0.03 Output | 6.3208e-05 | 6.3208e-05 | 6.3208e-05 | 0.0 | 0.00 Modify | 0.12975 | 0.12975 | 0.12975 | 0.0 | 0.12 Other | | 0.0142 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715974 ave 715974 max 715974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715974 Ave neighs/atom = 178.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471572609796, Press = 0.253684035910021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13898.005 -13898.005 -14029.571 -14029.571 254.5228 254.5228 47806.711 47806.711 536.34011 536.34011 71000 -13898.2 -13898.2 -14029.238 -14029.238 253.50168 253.50168 47799.08 47799.08 755.7388 755.7388 Loop time of 104.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.094 hours/ns, 9.548 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 | 104.56 | 104.56 | 104.56 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029778 | 0.029778 | 0.029778 | 0.0 | 0.03 Output | 5.2078e-05 | 5.2078e-05 | 5.2078e-05 | 0.0 | 0.00 Modify | 0.12927 | 0.12927 | 0.12927 | 0.0 | 0.12 Other | | 0.01451 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715766 ave 715766 max 715766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715766 Ave neighs/atom = 178.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468820562282, Press = 0.305339771542191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13898.2 -13898.2 -14029.238 -14029.238 253.50168 253.50168 47799.08 47799.08 755.7388 755.7388 72000 -13895.822 -13895.822 -14029.602 -14029.602 258.80662 258.80662 47785.919 47785.919 1210.4261 1210.4261 Loop time of 104.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.146 hours/ns, 9.530 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 | 104.75 | 104.75 | 104.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030195 | 0.030195 | 0.030195 | 0.0 | 0.03 Output | 5.3821e-05 | 5.3821e-05 | 5.3821e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.12 Other | | 0.0145 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716016 ave 716016 max 716016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716016 Ave neighs/atom = 179.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469686249023, Press = 0.277542495907947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13895.822 -13895.822 -14029.602 -14029.602 258.80662 258.80662 47785.919 47785.919 1210.4261 1210.4261 73000 -13899.789 -13899.789 -14028.229 -14028.229 248.47653 248.47653 47743.128 47743.128 2474.5893 2474.5893 Loop time of 104.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.050 hours/ns, 9.562 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 | 104.41 | 104.41 | 104.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029621 | 0.029621 | 0.029621 | 0.0 | 0.03 Output | 5.2849e-05 | 5.2849e-05 | 5.2849e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.12 Other | | 0.01371 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715936 ave 715936 max 715936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715936 Ave neighs/atom = 178.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.453596707707, Press = 0.237858989285658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13899.789 -13899.789 -14028.229 -14028.229 248.47653 248.47653 47743.128 47743.128 2474.5893 2474.5893 74000 -13900.635 -13900.635 -14030.262 -14030.262 250.77219 250.77219 47746.462 47746.462 2207.2927 2207.2927 Loop time of 104.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.143 hours/ns, 9.532 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 | 104.74 | 104.74 | 104.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029959 | 0.029959 | 0.029959 | 0.0 | 0.03 Output | 5.6536e-05 | 5.6536e-05 | 5.6536e-05 | 0.0 | 0.00 Modify | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.12 Other | | 0.01426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716548 ave 716548 max 716548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716548 Ave neighs/atom = 179.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.450758331699, Press = -0.327859405537544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13900.635 -13900.635 -14030.262 -14030.262 250.77219 250.77219 47746.462 47746.462 2207.2927 2207.2927 75000 -13899.107 -13899.107 -14030.766 -14030.766 254.70286 254.70286 47792.464 47792.464 749.32937 749.32937 Loop time of 104.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.123 hours/ns, 9.538 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 | 104.67 | 104.67 | 104.67 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029868 | 0.029868 | 0.029868 | 0.0 | 0.03 Output | 9.9757e-05 | 9.9757e-05 | 9.9757e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.12 Other | | 0.01444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716352 ave 716352 max 716352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716352 Ave neighs/atom = 179.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.450968417233, Press = -0.229095739210408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13899.107 -13899.107 -14030.766 -14030.766 254.70286 254.70286 47792.464 47792.464 749.32937 749.32937 76000 -13898.789 -13898.789 -14030.789 -14030.789 255.3623 255.3623 47818.083 47818.083 47.143321 47.143321 Loop time of 104.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.125 hours/ns, 9.538 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 | 104.67 | 104.67 | 104.67 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029966 | 0.029966 | 0.029966 | 0.0 | 0.03 Output | 5.6446e-05 | 5.6446e-05 | 5.6446e-05 | 0.0 | 0.00 Modify | 0.13011 | 0.13011 | 0.13011 | 0.0 | 0.12 Other | | 0.01425 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715810 ave 715810 max 715810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715810 Ave neighs/atom = 178.9525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.463564032531, Press = -0.136657359494192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13898.789 -13898.789 -14030.789 -14030.789 255.3623 255.3623 47818.083 47818.083 47.143321 47.143321 77000 -13898.335 -13898.335 -14029.366 -14029.366 253.48879 253.48879 47821.004 47821.004 33.848906 33.848906 Loop time of 104.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.128 hours/ns, 9.536 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 | 104.69 | 104.69 | 104.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 0.03 Output | 5.344e-05 | 5.344e-05 | 5.344e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.12 Other | | 0.01456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715718 ave 715718 max 715718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715718 Ave neighs/atom = 178.9295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456048639015, Press = -0.00632597472447914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13898.335 -13898.335 -14029.366 -14029.366 253.48879 253.48879 47821.004 47821.004 33.848906 33.848906 78000 -13902.253 -13902.253 -14029.488 -14029.488 246.1446 246.1446 47825.876 47825.876 -203.32714 -203.32714 Loop time of 104.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.061 hours/ns, 9.558 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 | 104.45 | 104.45 | 104.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029857 | 0.029857 | 0.029857 | 0.0 | 0.03 Output | 0.00011865 | 0.00011865 | 0.00011865 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.12 Other | | 0.0139 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715864 ave 715864 max 715864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715864 Ave neighs/atom = 178.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.437599322557, Press = 0.0269278025559905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13902.253 -13902.253 -14029.488 -14029.488 246.1446 246.1446 47825.876 47825.876 -203.32714 -203.32714 79000 -13896.291 -13896.291 -14025.693 -14025.693 250.33803 250.33803 47853.862 47853.862 -440.7057 -440.7057 Loop time of 104.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.131 hours/ns, 9.535 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 | 104.7 | 104.7 | 104.7 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030299 | 0.030299 | 0.030299 | 0.0 | 0.03 Output | 5.9752e-05 | 5.9752e-05 | 5.9752e-05 | 0.0 | 0.00 Modify | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.12 Other | | 0.01433 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715584 ave 715584 max 715584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715584 Ave neighs/atom = 178.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.426735002087, Press = 0.209920074284319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13896.291 -13896.291 -14025.693 -14025.693 250.33803 250.33803 47853.862 47853.862 -440.7057 -440.7057 80000 -13899.911 -13899.911 -14030.26 -14030.26 252.16857 252.16857 47876.834 47876.834 -1576.9348 -1576.9348 Loop time of 104.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.111 hours/ns, 9.542 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 | 104.62 | 104.62 | 104.62 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030234 | 0.030234 | 0.030234 | 0.0 | 0.03 Output | 5.859e-05 | 5.859e-05 | 5.859e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.12 Other | | 0.01454 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715574 ave 715574 max 715574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715574 Ave neighs/atom = 178.8935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409124271933, Press = 0.326223650116507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13899.911 -13899.911 -14030.26 -14030.26 252.16857 252.16857 47876.834 47876.834 -1576.9348 -1576.9348 81000 -13903.457 -13903.457 -14033.058 -14033.058 250.72106 250.72106 47857.653 47857.653 -1375.7699 -1375.7699 Loop time of 104.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.057 hours/ns, 9.560 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 | 104.43 | 104.43 | 104.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 0.03 Output | 6.2617e-05 | 6.2617e-05 | 6.2617e-05 | 0.0 | 0.00 Modify | 0.12906 | 0.12906 | 0.12906 | 0.0 | 0.12 Other | | 0.01482 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714836 ave 714836 max 714836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714836 Ave neighs/atom = 178.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405377673484, Press = 0.453396023583719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13903.457 -13903.457 -14033.058 -14033.058 250.72106 250.72106 47857.653 47857.653 -1375.7699 -1375.7699 82000 -13897.667 -13897.667 -14029.867 -14029.867 255.75047 255.75047 47849.516 47849.516 -703.26199 -703.26199 Loop time of 104.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.105 hours/ns, 9.544 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 | 104.6 | 104.6 | 104.6 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03013 | 0.03013 | 0.03013 | 0.0 | 0.03 Output | 5.326e-05 | 5.326e-05 | 5.326e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.12 Other | | 0.01431 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714550 ave 714550 max 714550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714550 Ave neighs/atom = 178.6375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382560301603, Press = 0.499511773908159 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13897.667 -13897.667 -14029.867 -14029.867 255.75047 255.75047 47849.516 47849.516 -703.26199 -703.26199 83000 -13900.827 -13900.827 -14029.797 -14029.797 249.49987 249.49987 47827.645 47827.645 -176.23612 -176.23612 Loop time of 104.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.102 hours/ns, 9.545 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 | 104.59 | 104.59 | 104.59 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 0.03 Output | 5.3521e-05 | 5.3521e-05 | 5.3521e-05 | 0.0 | 0.00 Modify | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.12 Other | | 0.01448 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715038 ave 715038 max 715038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715038 Ave neighs/atom = 178.7595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380213063986, Press = 0.307592348696684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13900.827 -13900.827 -14029.797 -14029.797 249.49987 249.49987 47827.645 47827.645 -176.23612 -176.23612 84000 -13901.11 -13901.11 -14029.432 -14029.432 248.24808 248.24808 47821.597 47821.597 64.993868 64.993868 Loop time of 104.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.089 hours/ns, 9.549 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 | 104.55 | 104.55 | 104.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029742 | 0.029742 | 0.029742 | 0.0 | 0.03 Output | 5.3401e-05 | 5.3401e-05 | 5.3401e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.12 Other | | 0.01432 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715464 ave 715464 max 715464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715464 Ave neighs/atom = 178.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374776703882, Press = 0.236412321958149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13901.11 -13901.11 -14029.432 -14029.432 248.24808 248.24808 47821.597 47821.597 64.993868 64.993868 85000 -13895.812 -13895.812 -14028.884 -14028.884 257.4356 257.4356 47832.407 47832.407 -34.595743 -34.595743 Loop time of 104.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.147 hours/ns, 9.530 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 | 104.76 | 104.76 | 104.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029507 | 0.029507 | 0.029507 | 0.0 | 0.03 Output | 5.1867e-05 | 5.1867e-05 | 5.1867e-05 | 0.0 | 0.00 Modify | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.12 Other | | 0.01369 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715448 ave 715448 max 715448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715448 Ave neighs/atom = 178.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392069148738, Press = 0.227946162685887 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13895.812 -13895.812 -14028.884 -14028.884 257.4356 257.4356 47832.407 47832.407 -34.595743 -34.595743 86000 -13899.505 -13899.505 -14029.789 -14029.789 252.04312 252.04312 47798.427 47798.427 759.5231 759.5231 Loop time of 104.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.066 hours/ns, 9.557 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 | 104.46 | 104.46 | 104.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 0.03 Output | 5.4793e-05 | 5.4793e-05 | 5.4793e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.12 Other | | 0.01441 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715290 ave 715290 max 715290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715290 Ave neighs/atom = 178.8225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384296165162, Press = 0.873928807038671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13899.505 -13899.505 -14029.789 -14029.789 252.04312 252.04312 47798.427 47798.427 759.5231 759.5231 87000 -13899.337 -13899.337 -14030.209 -14030.209 253.17974 253.17974 47781.624 47781.624 1198.3673 1198.3673 Loop time of 104.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.139 hours/ns, 9.533 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 | 104.73 | 104.73 | 104.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029503 | 0.029503 | 0.029503 | 0.0 | 0.03 Output | 5.1016e-05 | 5.1016e-05 | 5.1016e-05 | 0.0 | 0.00 Modify | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.12 Other | | 0.01349 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715572 ave 715572 max 715572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715572 Ave neighs/atom = 178.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398401229815, Press = 0.545287756833146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13899.337 -13899.337 -14030.209 -14030.209 253.17974 253.17974 47781.624 47781.624 1198.3673 1198.3673 88000 -13895.509 -13895.509 -14026.674 -14026.674 253.749 253.749 47793.764 47793.764 1241.0984 1241.0984 Loop time of 104.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.135 hours/ns, 9.534 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 | 104.71 | 104.71 | 104.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 0.03 Output | 5.6927e-05 | 5.6927e-05 | 5.6927e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.12 Other | | 0.0136 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715762 ave 715762 max 715762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715762 Ave neighs/atom = 178.9405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404346951737, Press = 0.205400510697472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13895.509 -13895.509 -14026.674 -14026.674 253.749 253.749 47793.764 47793.764 1241.0984 1241.0984 89000 -13897.096 -13897.096 -14030.612 -14030.612 258.2955 258.2955 47804.467 47804.467 520.2477 520.2477 Loop time of 104.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.142 hours/ns, 9.532 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 | 104.74 | 104.74 | 104.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029916 | 0.029916 | 0.029916 | 0.0 | 0.03 Output | 5.4201e-05 | 5.4201e-05 | 5.4201e-05 | 0.0 | 0.00 Modify | 0.12861 | 0.12861 | 0.12861 | 0.0 | 0.12 Other | | 0.01503 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715876 ave 715876 max 715876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715876 Ave neighs/atom = 178.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40259523389, Press = 0.00338035397390305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13897.096 -13897.096 -14030.612 -14030.612 258.2955 258.2955 47804.467 47804.467 520.2477 520.2477 90000 -13898.141 -13898.141 -14029.28 -14029.28 253.69594 253.69594 47805.131 47805.131 626.07967 626.07967 Loop time of 104.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.136 hours/ns, 9.534 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 | 104.71 | 104.71 | 104.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030073 | 0.030073 | 0.030073 | 0.0 | 0.03 Output | 5.9472e-05 | 5.9472e-05 | 5.9472e-05 | 0.0 | 0.00 Modify | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.12 Other | | 0.01477 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715574 ave 715574 max 715574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715574 Ave neighs/atom = 178.8935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417048879448, Press = -0.0505499166390063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13898.141 -13898.141 -14029.28 -14029.28 253.69594 253.69594 47805.131 47805.131 626.07967 626.07967 91000 -13900.942 -13900.942 -14029.233 -14029.233 248.18774 248.18774 47763.283 47763.283 1746.5755 1746.5755 Loop time of 104.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.129 hours/ns, 9.536 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 | 104.69 | 104.69 | 104.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029812 | 0.029812 | 0.029812 | 0.0 | 0.03 Output | 0.00010947 | 0.00010947 | 0.00010947 | 0.0 | 0.00 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.12 Other | | 0.01463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715770 ave 715770 max 715770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715770 Ave neighs/atom = 178.9425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405521827904, Press = -0.235768811967118 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13900.942 -13900.942 -14029.233 -14029.233 248.18774 248.18774 47763.283 47763.283 1746.5755 1746.5755 92000 -13896.456 -13896.456 -14028.396 -14028.396 255.24826 255.24826 47802.067 47802.067 770.71658 770.71658 Loop time of 104.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.143 hours/ns, 9.532 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 | 104.74 | 104.74 | 104.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0301 | 0.0301 | 0.0301 | 0.0 | 0.03 Output | 5.1817e-05 | 5.1817e-05 | 5.1817e-05 | 0.0 | 0.00 Modify | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.12 Other | | 0.01459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716354 ave 716354 max 716354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716354 Ave neighs/atom = 179.0885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406918391175, Press = -0.686301198109106 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13896.456 -13896.456 -14028.396 -14028.396 255.24826 255.24826 47802.067 47802.067 770.71658 770.71658 93000 -13897.633 -13897.633 -14029.171 -14029.171 254.46948 254.46948 47846.56 47846.56 -552.12103 -552.12103 Loop time of 104.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.121 hours/ns, 9.539 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 | 104.66 | 104.66 | 104.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029925 | 0.029925 | 0.029925 | 0.0 | 0.03 Output | 5.1907e-05 | 5.1907e-05 | 5.1907e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.12 Other | | 0.01407 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716046 ave 716046 max 716046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716046 Ave neighs/atom = 179.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397028628531, Press = -0.371921561338509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13897.633 -13897.633 -14029.171 -14029.171 254.46948 254.46948 47846.56 47846.56 -552.12103 -552.12103 94000 -13898.804 -13898.804 -14029.859 -14029.859 253.53565 253.53565 47856.822 47856.822 -970.43358 -970.43358 Loop time of 104.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.166 hours/ns, 9.524 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 | 104.82 | 104.82 | 104.82 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 0.03 Output | 0.00012562 | 0.00012562 | 0.00012562 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.12 Other | | 0.01459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715404 ave 715404 max 715404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715404 Ave neighs/atom = 178.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395483064549, Press = -0.209415947296804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13898.804 -13898.804 -14029.859 -14029.859 253.53565 253.53565 47856.822 47856.822 -970.43358 -970.43358 95000 -13897.431 -13897.431 -14027.071 -14027.071 250.79805 250.79805 47874.083 47874.083 -1136.1965 -1136.1965 Loop time of 105.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.174 hours/ns, 9.521 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 | 104.85 | 104.85 | 104.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029848 | 0.029848 | 0.029848 | 0.0 | 0.03 Output | 5.8329e-05 | 5.8329e-05 | 5.8329e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.12 Other | | 0.01467 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714946 ave 714946 max 714946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714946 Ave neighs/atom = 178.7365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386303867914, Press = -0.156972899645098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13897.431 -13897.431 -14027.071 -14027.071 250.79805 250.79805 47874.083 47874.083 -1136.1965 -1136.1965 96000 -13900.585 -13900.585 -14029.143 -14029.143 248.70475 248.70475 47863.596 47863.596 -1073.7606 -1073.7606 Loop time of 105.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.290 hours/ns, 9.484 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 | 105.27 | 105.27 | 105.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029893 | 0.029893 | 0.029893 | 0.0 | 0.03 Output | 6.0614e-05 | 6.0614e-05 | 6.0614e-05 | 0.0 | 0.00 Modify | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.12 Other | | 0.01379 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714912 ave 714912 max 714912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714912 Ave neighs/atom = 178.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375849627855, Press = 0.0410797148422384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13900.585 -13900.585 -14029.143 -14029.143 248.70475 248.70475 47863.596 47863.596 -1073.7606 -1073.7606 97000 -13894.987 -13894.987 -14027.268 -14027.268 255.90652 255.90652 47861.422 47861.422 -753.45972 -753.45972 Loop time of 105.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.247 hours/ns, 9.498 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 | 105.12 | 105.12 | 105.12 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029719 | 0.029719 | 0.029719 | 0.0 | 0.03 Output | 5.7888e-05 | 5.7888e-05 | 5.7888e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.12 Other | | 0.01376 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714764 ave 714764 max 714764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714764 Ave neighs/atom = 178.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370897492237, Press = 0.235954756072144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13894.987 -13894.987 -14027.268 -14027.268 255.90652 255.90652 47861.422 47861.422 -753.45972 -753.45972 98000 -13897.278 -13897.278 -14027.853 -14027.853 252.60637 252.60637 47845.465 47845.465 -407.03444 -407.03444 Loop time of 105.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.228 hours/ns, 9.504 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 | 105.05 | 105.05 | 105.05 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 0.03 Output | 6.0514e-05 | 6.0514e-05 | 6.0514e-05 | 0.0 | 0.00 Modify | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.12 Other | | 0.0138 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715058 ave 715058 max 715058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715058 Ave neighs/atom = 178.7645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374831477463, Press = 0.153414573518287 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13897.278 -13897.278 -14027.853 -14027.853 252.60637 252.60637 47845.465 47845.465 -407.03444 -407.03444 99000 -13899.588 -13899.588 -14029.682 -14029.682 251.67594 251.67594 47837.201 47837.201 -381.28465 -381.28465 Loop time of 105.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.252 hours/ns, 9.496 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 | 105.13 | 105.13 | 105.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0298 | 0.0298 | 0.0298 | 0.0 | 0.03 Output | 6.2908e-05 | 6.2908e-05 | 6.2908e-05 | 0.0 | 0.00 Modify | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.12 Other | | 0.01379 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715100 ave 715100 max 715100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715100 Ave neighs/atom = 178.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392463675693, Press = 0.356689094407446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13899.588 -13899.588 -14029.682 -14029.682 251.67594 251.67594 47837.201 47837.201 -381.28465 -381.28465 100000 -13893.863 -13893.863 -14026.811 -14026.811 257.19596 257.19596 47829.411 47829.411 232.88692 232.88692 Loop time of 105.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.289 hours/ns, 9.484 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 | 105.27 | 105.27 | 105.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029948 | 0.029948 | 0.029948 | 0.0 | 0.03 Output | 5.2238e-05 | 5.2238e-05 | 5.2238e-05 | 0.0 | 0.00 Modify | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.12 Other | | 0.01377 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715290 ave 715290 max 715290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715290 Ave neighs/atom = 178.8225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396932577804, Press = 0.869493039821488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13893.863 -13893.863 -14026.811 -14026.811 257.19596 257.19596 47829.411 47829.411 232.88692 232.88692 101000 -13896.869 -13896.869 -14028.65 -14028.65 254.94036 254.94036 47814.27 47814.27 446.01201 446.01201 Loop time of 105.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.255 hours/ns, 9.495 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 | 105.15 | 105.15 | 105.15 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029843 | 0.029843 | 0.029843 | 0.0 | 0.03 Output | 7.3318e-05 | 7.3318e-05 | 7.3318e-05 | 0.0 | 0.00 Modify | 0.12858 | 0.12858 | 0.12858 | 0.0 | 0.12 Other | | 0.0137 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715624 ave 715624 max 715624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715624 Ave neighs/atom = 178.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386505862242, Press = 0.267253580224441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13896.869 -13896.869 -14028.65 -14028.65 254.94036 254.94036 47814.27 47814.27 446.01201 446.01201 102000 -13901.508 -13901.508 -14029.582 -14029.582 247.76883 247.76883 47793.793 47793.793 824.91987 824.91987 Loop time of 105.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.205 hours/ns, 9.511 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.97 | 104.97 | 104.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029786 | 0.029786 | 0.029786 | 0.0 | 0.03 Output | 6.6756e-05 | 6.6756e-05 | 6.6756e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.12 Other | | 0.01367 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715738 ave 715738 max 715738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715738 Ave neighs/atom = 178.9345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376925081353, Press = 0.0661997040030947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13901.508 -13901.508 -14029.582 -14029.582 247.76883 247.76883 47793.793 47793.793 824.91987 824.91987 103000 -13898.003 -13898.003 -14028.018 -14028.018 251.52318 251.52318 47781.961 47781.961 1348.4017 1348.4017 Loop time of 105.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.251 hours/ns, 9.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.13 | 105.13 | 105.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 0.03 Output | 4.9823e-05 | 4.9823e-05 | 4.9823e-05 | 0.0 | 0.00 Modify | 0.12778 | 0.12778 | 0.12778 | 0.0 | 0.12 Other | | 0.01366 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715850 ave 715850 max 715850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715850 Ave neighs/atom = 178.9625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372201395996, Press = -0.103356265797403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13898.003 -13898.003 -14028.018 -14028.018 251.52318 251.52318 47781.961 47781.961 1348.4017 1348.4017 104000 -13899.157 -13899.157 -14030.753 -14030.753 254.58059 254.58059 47787.966 47787.966 958.53973 958.53973 Loop time of 104.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.092 hours/ns, 9.548 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.56 | 104.56 | 104.56 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 0.03 Output | 5.7278e-05 | 5.7278e-05 | 5.7278e-05 | 0.0 | 0.00 Modify | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.12 Other | | 0.01368 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716180 ave 716180 max 716180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716180 Ave neighs/atom = 179.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370387724935, Press = -0.410093684103428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13899.157 -13899.157 -14030.753 -14030.753 254.58059 254.58059 47787.966 47787.966 958.53973 958.53973 105000 -13893.098 -13893.098 -14025.724 -14025.724 256.57522 256.57522 47831.058 47831.058 413.28307 413.28307 Loop time of 104.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.158 hours/ns, 9.527 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.8 | 104.8 | 104.8 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.03 Output | 6.5353e-05 | 6.5353e-05 | 6.5353e-05 | 0.0 | 0.00 Modify | 0.1279 | 0.1279 | 0.1279 | 0.0 | 0.12 Other | | 0.01364 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715630 ave 715630 max 715630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715630 Ave neighs/atom = 178.9075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379877779447, Press = -0.393364861792957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13893.098 -13893.098 -14025.724 -14025.724 256.57522 256.57522 47831.058 47831.058 413.28307 413.28307 106000 -13898.124 -13898.124 -14028.51 -14028.51 252.24178 252.24178 47825.289 47825.289 120.45911 120.45911 Loop time of 104.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.152 hours/ns, 9.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029643 | 0.029643 | 0.029643 | 0.0 | 0.03 Output | 5.7619e-05 | 5.7619e-05 | 5.7619e-05 | 0.0 | 0.00 Modify | 0.12778 | 0.12778 | 0.12778 | 0.0 | 0.12 Other | | 0.01367 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715462 ave 715462 max 715462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715462 Ave neighs/atom = 178.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383031504397, Press = -0.184108310860416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13898.124 -13898.124 -14028.51 -14028.51 252.24178 252.24178 47825.289 47825.289 120.45911 120.45911 107000 -13901.718 -13901.718 -14029.392 -14029.392 246.99506 246.99506 47828.573 47828.573 -126.16129 -126.16129 Loop time of 105.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.259 hours/ns, 9.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.16 | 105.16 | 105.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029787 | 0.029787 | 0.029787 | 0.0 | 0.03 Output | 5.3611e-05 | 5.3611e-05 | 5.3611e-05 | 0.0 | 0.00 Modify | 0.12756 | 0.12756 | 0.12756 | 0.0 | 0.12 Other | | 0.01366 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715636 ave 715636 max 715636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715636 Ave neighs/atom = 178.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380040685488, Press = -0.19930329826769 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13901.718 -13901.718 -14029.392 -14029.392 246.99506 246.99506 47828.573 47828.573 -126.16129 -126.16129 108000 -13897.074 -13897.074 -14028.663 -14028.663 254.56918 254.56918 47838.417 47838.417 -232.2432 -232.2432 Loop time of 105.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.172 hours/ns, 9.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.85 | 104.85 | 104.85 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 0.03 Output | 5.6506e-05 | 5.6506e-05 | 5.6506e-05 | 0.0 | 0.00 Modify | 0.12778 | 0.12778 | 0.12778 | 0.0 | 0.12 Other | | 0.01359 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715712 ave 715712 max 715712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715712 Ave neighs/atom = 178.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358046117523, Press = -0.0464497315443207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13897.074 -13897.074 -14028.663 -14028.663 254.56918 254.56918 47838.417 47838.417 -232.2432 -232.2432 109000 -13900.1 -13900.1 -14029.782 -14029.782 250.87926 250.87926 47800.925 47800.925 653.72311 653.72311 Loop time of 105.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.189 hours/ns, 9.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.91 | 104.91 | 104.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029768 | 0.029768 | 0.029768 | 0.0 | 0.03 Output | 5.9231e-05 | 5.9231e-05 | 5.9231e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.12 Other | | 0.01366 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715272 ave 715272 max 715272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715272 Ave neighs/atom = 178.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.351242410762, Press = -0.133604183637831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13900.1 -13900.1 -14029.782 -14029.782 250.87926 250.87926 47800.925 47800.925 653.72311 653.72311 110000 -13896.895 -13896.895 -14030.382 -14030.382 258.24032 258.24032 47821.313 47821.313 109.91973 109.91973 Loop time of 105.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.179 hours/ns, 9.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.87 | 104.87 | 104.87 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029787 | 0.029787 | 0.029787 | 0.0 | 0.03 Output | 5.8791e-05 | 5.8791e-05 | 5.8791e-05 | 0.0 | 0.00 Modify | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.12 Other | | 0.01365 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715600 ave 715600 max 715600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715600 Ave neighs/atom = 178.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.350604372184, Press = -0.387965181533724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13896.895 -13896.895 -14030.382 -14030.382 258.24032 258.24032 47821.313 47821.313 109.91973 109.91973 111000 -13900.567 -13900.567 -14029.68 -14029.68 249.77802 249.77802 47820.954 47820.954 19.107811 19.107811 Loop time of 105.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.168 hours/ns, 9.523 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.83 | 104.83 | 104.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02972 | 0.02972 | 0.02972 | 0.0 | 0.03 Output | 5.6686e-05 | 5.6686e-05 | 5.6686e-05 | 0.0 | 0.00 Modify | 0.1279 | 0.1279 | 0.1279 | 0.0 | 0.12 Other | | 0.01364 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715410 ave 715410 max 715410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715410 Ave neighs/atom = 178.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347010789186, Press = -0.284879883602349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13900.567 -13900.567 -14029.68 -14029.68 249.77802 249.77802 47820.954 47820.954 19.107811 19.107811 112000 -13893.779 -13893.779 -14027.099 -14027.099 257.91545 257.91545 47836.658 47836.658 -7.162755 -7.162755 Loop time of 105.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.175 hours/ns, 9.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.86 | 104.86 | 104.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029707 | 0.029707 | 0.029707 | 0.0 | 0.03 Output | 5.331e-05 | 5.331e-05 | 5.331e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.12 Other | | 0.01362 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715814 ave 715814 max 715814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715814 Ave neighs/atom = 178.9535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.348960606721, Press = -0.527837945568437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13893.779 -13893.779 -14027.099 -14027.099 257.91545 257.91545 47836.658 47836.658 -7.162755 -7.162755 113000 -13899.6 -13899.6 -14027.45 -14027.45 247.33393 247.33393 47843.688 47843.688 -391.16524 -391.16524 Loop time of 105.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.228 hours/ns, 9.504 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.05 | 105.05 | 105.05 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 0.03 Output | 5.4092e-05 | 5.4092e-05 | 5.4092e-05 | 0.0 | 0.00 Modify | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.12 Other | | 0.01363 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715642 ave 715642 max 715642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715642 Ave neighs/atom = 178.9105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.349863021646, Press = -0.427458271949512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13899.6 -13899.6 -14027.45 -14027.45 247.33393 247.33393 47843.688 47843.688 -391.16524 -391.16524 114000 -13898.161 -13898.161 -14028.252 -14028.252 251.66938 251.66938 47845.643 47845.643 -514.17454 -514.17454 Loop time of 105.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.196 hours/ns, 9.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.94 | 104.94 | 104.94 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029667 | 0.029667 | 0.029667 | 0.0 | 0.03 Output | 6.1205e-05 | 6.1205e-05 | 6.1205e-05 | 0.0 | 0.00 Modify | 0.12725 | 0.12725 | 0.12725 | 0.0 | 0.12 Other | | 0.01352 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715474 ave 715474 max 715474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715474 Ave neighs/atom = 178.8685 Neighbor list builds = 0 Dangerous builds = 0 47827.1742073919 LAMMPS calculation completed