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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9611745232 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_663355627503_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6528 3706.6528 1000 -17487.218 -17487.218 -17639.074 -17639.074 293.77608 293.77608 44098.105 44098.105 1723.188 1723.188 Loop time of 415.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.516 hours/ns, 2.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.88 | 414.88 | 414.88 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.04 Output | 0.00026906 | 0.00026906 | 0.00026906 | 0.0 | 0.00 Modify | 0.72189 | 0.72189 | 0.72189 | 0.0 | 0.17 Other | | 0.1026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17487.218 -17487.218 -17639.074 -17639.074 293.77608 293.77608 44098.105 44098.105 1723.188 1723.188 2000 -17496.169 -17496.169 -17648.973 -17648.973 295.6098 295.6098 44114.802 44114.802 144.575 144.575 Loop time of 426.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.440 hours/ns, 2.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.31 | 425.31 | 425.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 0.04 Output | 0.00022875 | 0.00022875 | 0.00022875 | 0.0 | 0.00 Modify | 0.79615 | 0.79615 | 0.79615 | 0.0 | 0.19 Other | | 0.1079 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541266 ave 541266 max 541266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541266 Ave neighs/atom = 135.3165 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.169 -17496.169 -17648.973 -17648.973 295.6098 295.6098 44114.802 44114.802 144.575 144.575 3000 -17495.469 -17495.469 -17646.81 -17646.81 292.77988 292.77988 44116.673 44116.673 235.90424 235.90424 Loop time of 427.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.735 hours/ns, 2.339 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 | 426.37 | 426.37 | 426.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16919 | 0.16919 | 0.16919 | 0.0 | 0.04 Output | 0.00027407 | 0.00027407 | 0.00027407 | 0.0 | 0.00 Modify | 0.79629 | 0.79629 | 0.79629 | 0.0 | 0.19 Other | | 0.1076 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541000 ave 541000 max 541000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541000 Ave neighs/atom = 135.25 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, dedelay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.404 -17537.404 -17669.877 -17669.877 256.27807 256.27807 44055.097 44055.097 44.370234 44.370234 4000 -17535.075 -17535.075 -17667.369 -17667.369 255.93224 255.93224 44077.117 44077.117 -671.10703 -671.10703 Loop time of 422.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.243 hours/ns, 2.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.04 | 421.04 | 421.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.04 Output | 0.00023387 | 0.00023387 | 0.00023387 | 0.0 | 0.00 Modify | 0.75923 | 0.75923 | 0.75923 | 0.0 | 0.18 Other | | 0.1053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540860 ave 540860 max 540860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540860 Ave neighs/atom = 135.215 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.075 -17535.075 -17667.369 -17667.369 255.93224 255.93224 44077.117 44077.117 -671.10703 -671.10703 5000 -17539.584 -17539.584 -17671.323 -17671.323 254.85726 254.85726 44048.813 44048.813 69.511003 69.511003 Loop time of 417.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.096 hours/ns, 2.393 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 | 416.93 | 416.93 | 416.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.04 Output | 0.00019451 | 0.00019451 | 0.00019451 | 0.0 | 0.00 Modify | 0.74708 | 0.74708 | 0.74708 | 0.0 | 0.18 Other | | 0.1034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540972 ave 540972 max 540972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540972 Ave neighs/atom = 135.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139000479012, Press = 174.335455209377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17539.584 -17539.584 -17671.323 -17671.323 254.85726 254.85726 44048.813 44048.813 69.511003 69.511003 6000 -17534.457 -17534.457 -17665.749 -17665.749 253.99214 253.99214 44055.087 44055.087 362.47116 362.47116 Loop time of 440.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.196 ns/day, 122.476 hours/ns, 2.268 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.8 | 439.8 | 439.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17097 | 0.17097 | 0.17097 | 0.0 | 0.04 Output | 0.00019585 | 0.00019585 | 0.00019585 | 0.0 | 0.00 Modify | 0.83487 | 0.83487 | 0.83487 | 0.0 | 0.19 Other | | 0.1087 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540952 ave 540952 max 540952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540952 Ave neighs/atom = 135.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840714509061, Press = -16.7082183948519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.457 -17534.457 -17665.749 -17665.749 253.99214 253.99214 44055.087 44055.087 362.47116 362.47116 7000 -17539.787 -17539.787 -17669.394 -17669.394 250.73422 250.73422 44083.057 44083.057 -1141.0075 -1141.0075 Loop time of 438.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.903 hours/ns, 2.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.67 | 394.67 | 394.67 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15747 | 0.15747 | 0.15747 | 0.0 | 0.04 Output | 0.00018984 | 0.00018984 | 0.00018984 | 0.0 | 0.00 Modify | 0.72638 | 0.72638 | 0.72638 | 0.0 | 0.18 Other | | 0.09851 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196 ave 6196 max 6196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541168 ave 541168 max 541168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541168 Ave neighs/atom = 135.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050120195366, Press = 11.1554972097184 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17519.045 -17519.045 -17661.592 -17661.592 275.76701 275.76701 44131.034 44131.034 -2019.6401 -2019.6401 8000 -17515.287 -17515.287 -17658.406 -17658.406 276.8726 276.8726 44116.322 44116.322 -1125.7174 -1125.7174 Loop time of 430.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.476 hours/ns, 2.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.03 | 429.03 | 429.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.04 Output | 0.00019112 | 0.00019112 | 0.00019112 | 0.0 | 0.00 Modify | 0.8186 | 0.8186 | 0.8186 | 0.0 | 0.19 Other | | 0.1049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540820 ave 540820 max 540820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540820 Ave neighs/atom = 135.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944066528152, Press = -24.5879654363025 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.287 -17515.287 -17658.406 -17658.406 276.8726 276.8726 44116.322 44116.322 -1125.7174 -1125.7174 9000 -17520.423 -17520.423 -17658.187 -17658.187 266.51326 266.51326 44048.808 44048.808 1610.2561 1610.2561 Loop time of 438.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 121.759 hours/ns, 2.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 437.21 | 437.21 | 437.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.04 Output | 0.00019086 | 0.00019086 | 0.00019086 | 0.0 | 0.00 Modify | 0.84305 | 0.84305 | 0.84305 | 0.0 | 0.19 Other | | 0.1075 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540774 ave 540774 max 540774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540774 Ave neighs/atom = 135.1935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.589204529223, Press = -2.6705810046159 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17520.423 -17520.423 -17658.187 -17658.187 266.51326 266.51326 44048.808 44048.808 1610.2561 1610.2561 10000 -17514.543 -17514.543 -17655.998 -17655.998 273.65482 273.65482 44103.1 44103.1 -307.29819 -307.29819 Loop time of 439.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.196 ns/day, 122.210 hours/ns, 2.273 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 | 438.82 | 438.82 | 438.82 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1715 | 0.1715 | 0.1715 | 0.0 | 0.04 Output | 0.00019269 | 0.00019269 | 0.00019269 | 0.0 | 0.00 Modify | 0.85411 | 0.85411 | 0.85411 | 0.0 | 0.19 Other | | 0.1069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541154 ave 541154 max 541154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541154 Ave neighs/atom = 135.2885 Neighbor libuilds = 0 Dangerous builds = 0 flag: Temp = 292.849036355188, Press = 1.28725172121813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17496.59 -17496.59 -17647.732 -17647.732 292.39455 292.39455 44106.163 44106.163 610.49141 610.49141 11000 -17490.219 -17490.219 -17644.804 -17644.804 299.05575 299.05575 44106.231 44106.231 944.31546 944.31546 Loop time of 432.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.037 hours/ns, 2.314 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 | 431.03 | 431.03 | 431.03 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.04 Output | 0.00024577 | 0.00024577 | 0.00024577 | 0.0 | 0.00 Modify | 0.82698 | 0.82698 | 0.82698 | 0.0 | 0.19 Other | | 0.1084 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196 ave 6196 max 6196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541110 ave 541110 max 541110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541110 Ave neighs/atom = 135.2775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165074201611, Press = 4.48273766066796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17490.219 -17490.219 -17644.804 -17644.804 299.05575 299.05575 44106.231 44106.231 944.31546 944.31546 12000 -17497.809 -17497.809 -17646.554 -17646.554 287.75764 287.75764 44082.103 44082.103 1689.103 1689.103 Loop time of 430.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.540 hours/ns, 2.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.22 | 429.22 | 429.22 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1699 | 0.1699 | 0.1699 | 0.0 | 0.04 Output | 0.00018989 | 0.00018989 | 0.00018989 | 0.0 | 0.00 Modify | 0.84086 | 0.84086 | 0.84086 | 0.0 | 0.20 Other | | 0.1088 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541166 ave 541166 max 541166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541166 Ave neighs/atom = 135.2915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.333576537413, Press = 7.57669510809181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17497.809 -17497.809 -17646.554 -17646.554 287.75764 287.75764 44082.103 44082.103 1689.103 1689.103 13000 -17491.48 -17491.48 -17643.96 -17643.96 294.98218 294.98218 44079.358 44079.358 2180.9181 2180.9181 Loop time of 431.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.798 hours/ns, 2.319 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 | 430.13 | 430.13 | 430.13 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17377 | 0.17377 | 0.17377 | 0.0 | 0.04 Output | 0.00023919 | 0.00023919 | 0.00023919 | 0.0 | 0.00 Modify | 0.8527 | 0.8527 | 0.8527 | 0.0 | 0.20 Other | | 0.1108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541210 ave 541210 max 541210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541210 Ave neighs/atom = 135.3025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479430060356, Press = 17.4782430653307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17491.48 -17491.48 -17643.96 -17643.96 294.98218 294.98218 44079.358 44079.358 2180.9181 2180.9181 14000 -17496.526 -17496.526 -17645.812 -17645.812 288.80463 288.80463 44131.506 44131.506 -348.05087 -348.05087 Loop time of 418.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.315 hours/ns, 2.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.66 | 417.66 | 417.66 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.04 Output | 0.00019291 | 0.00019291 | 0.00019291 | 0.0 | 0.00 Modify | 0.8007 | 0.8007 | 0.8007 | 0.0 | 0.19 Other | | 0.1059 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541210 ave 541210 max 541210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541210 Ave neighs/atom = 135.3025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.555787434994, Press = 9.46230139241308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17496.526 -17496.526 -17645.812 -17645.812 288.80463 288.80463 44131.506 44131.506 -348.05087 -348.05087 15000 -17495.897 -17495.897 -17648.537 -17648.537 295.29261 295.29261 44147.99 44147.99 -1191.039 -1191.039 Loop time of 375.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.298 hours/ns, 2.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.54 | 374.54 | 374.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.04 Output | 0.00019318 | 0.00019318 | 0.00019318 | 0.0 | 0.00 Modify | 0.68401 | 0.68401 | 0.68401 | 0.0 | 0.18 Other | | 0.09763 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170 ave 6170 max 6170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541070 ave 541070 max 541070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541070 Ave neighs/atom = 135.2675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.644457045911, Press = 4.96488508026445 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17495.897 -17495.897 -17648.537 -17648.537 295.29261 295.29261 44147.99 44147.99 -1191.039 -1191.039 16000 -17494.982 -17494.982 -17649.499 -17649.499 298.92268 298.92268 44149.006 44149.006 -1300.6511 -1300.6511 Loop time of 411.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.182 hours/ns, 2.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.02 | 410.02 | 410.02 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.04 Output | 0.00023889 | 0.00023889 | 0.00023889 | 0.0 | 0.00 Modify | 0.77199 | 0.77199 | 0.77199 | 0.0 | 0.19 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.578145147063, Press = 3.37306018925368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17494.982 -17494.982 -17649.499 -17649.499 298.92268 298.92268 44149.006 44149.006 -1300.6511 -1300.6511 17000 -17495.53 -17495.53 -17646.199 -17646.199 291.48013 291.48013 44138.098 44138.098 -686.33107 -686.33107 Loop time of 436.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.141 hours/ns, 2.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 434.97 | 434.97 | 434.97 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17552 | 0.17552 | 0.17552 | 0.0 | 0.04 Output | 0.00023439 | 0.00023439 | 0.00023439 | 0.0 | 0.00 Modify | 0.85135 | 0.85135 | 0.85135 | 0.0 | 0.20 Other | | 0.1084 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540744 ave 540744 max 540744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540744 Ave neighs/atom = 135.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039433671216, Press = 2.75937862527411 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17536.425 -17536.425 -17667.776 -17667.776 254.10832 254.10832 43996.836 43996.836 2560.8004 2560.8004 18000 -17535.754 -17535.754 -17668.279 -17668.279 256.37841 256.37841 44085.168 44085.168 -1093.97 -1093.97 Loop time of 445.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.636 hours/ns, 2.247 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 | 443.97 | 443.97 | 443.97 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17417 | 0.17417 | 0.17417 | 0.0 | 0.04 Output | 0.00027137 | 0.00027137 | 0.00027137 | 0.0 | 0.00 Modify | 0.83858 | 0.83858 | 0.83858 | 0.0 | 0.19 Other | | 0.1091 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541294 ave 541294 max 541294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541294 Ave neighs/atom = 135.3235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968697863616, Press = -1.49858995848552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17535.754 -17535.754 -17668.279 -17668.279 256.37841 256.37841 44085.168 44085.168 -1093.97 -1093.97 19000 -17540.493 -17540.493 -17670.803 -17670.803 252.09346 252.09346 44050.405 44050.405 80.493964 80.493964 Loop time of 421.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.090 hours/ns, 2.372 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 | 420.47 | 420.47 | 420.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.04 Output | 0.00024737 | 0.00024737 | 0.00024737 | 0.0 | 0.00 Modify | 0.78242 | 0.78242 | 0.78242 | 0.0 | 0.19 Other | | 0.105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540940 ave 540940 max 540940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540940 Ave neighs/atom = 135.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909551972082, Press = 1.73292382341582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17540.493 -17540.493 -17670.803 -17670.803 252.09346 252.09346 44050.405 44050.405 80.493964 80.493964 20000 -17534.537 -17534.537 -17666.238 -17666.238 254.78348 254.78348 44064.103 44064.103 -8.5947296 -8.5947296 Loop time of 443.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.212 hours/ns, 2.254 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.42 | 442.42 | 442.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18304 | 0.18304 | 0.18304 | 0.0 | 0.04 Output | 0.00020399 | 0.00020399 | 0.00020399 | 0.0 | 0.00 Modify | 0.85552 | 0.85552 | 0.85552 | 0.0 | 0.19 Other | | 0.1079 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540972 ave 540972 max 540972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540972 Ave neighs/atom = 135.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920020547881, Press = -0.920437452358968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17534.537 -17534.537 -17666.238 -17666.238 254.78348 254.78348 44064.103 44064.103 -8.5947296 -8.5947296 21000 -17534.441 -17534.441 -17667.261 -17667.261 256.95047 256.95047 44081.033 44081.033 -762.30977 -762.30977 Loop time of 431.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.924 hours/ns, 2.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.64 | 430.64 | 430.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16994 | 0.16994 | 0.16994 | 0.0 | 0.04 Output | 0.00019279 | 0.00019279 | 0.00019279 | 0.0 | 0.00 Modify | 0.81192 | 0.81192 | 0.81192 | 0.0 | 0.19 Other | | 0.1075 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541014 ave 541014 max 541014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541014 Ave neighs/atom = 135.2535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942289289677, Press = 2.43150466798426 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17534.441 -17534.441 -17667.261 -17667.261 256.95047 256.95047 44081.033 44081.033 -762.30977 -762.30977 22000 -17539.069 -17539.069 -17669.98 -17669.98 253.25628 253.25628 44005.064 44005.064 2051.9305 2051.9305 Loop time of 434.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.700 hours/ns, 2.301 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 | 433.42 | 433.42 | 433.42 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17073 | 0.17073 | 0.17073 | 0.0 | 0.04 Output | 0.00019372 | 0.00019372 | 0.00019372 | 0.0 | 0.00 Modify | 0.82461 | 0.82461 | 0.82461 | 0.0 | 0.19 Other | | 0.1068 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540860 ave 540860 max 540860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540860 Ave neighs/atom = 135.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047454706606, Press = -1.80089107600121 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17539.069 -17539.069 -17669.98 -17669.98 253.25628 253.25628 44005.064 44005.064 2051.9305 2051.9305 23000 -17535.607 -17535.607 -17666.795 -17666.795 253.79278 253.79278 44107.667 44107.667 -1896.0399 -1896.0399 Loop time of 442.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.902 hours/ns, 2.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.33 | 441.33 | 441.33 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17227 | 0.17227 | 0.17227 | 0.0 | 0.04 Output | 0.00019492 | 0.00019492 | 0.00019492 | 0.0 | 0.00 Modify | 0.83219 | 0.83219 | 0.83219 | 0.0 | 0.19 Other | | 0.1095 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541130 ave 541130 max 541130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541130 Ave neighs/atom = 135.2825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.036588321228, Press = 0.512555917692587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17535.607 -17535.607 -17666.795 -17666.795 253.79278 253.79278 44107.667 44107.667 -1896.0399 -1896.0399 24000 -17540.67 -17540.67 -17670.92 -17670.92 251.97619 251.97619 44020.29 44020.29 1250.3255 1250.3255 Loop time of 444.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.343 hours/ns, 2.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.9 | 442.9 | 442.9 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17625 | 0.17625 | 0.17625 | 0.0 | 0.04 Output | 0.00027476 | 0.00027476 | 0.00027476 | 0.0 | 0.00 Modify | 0.84664 | 0.84664 | 0.84664 | 0.0 | 0.19 Other | | 0.1107 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540728 ave 540728 max 540728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540728 Ave neighs/atom = 135.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030158020007, Press = 0.974254500739782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17540.67 -17540.67 -17670.92 -17670.92 251.97619 251.97619 44020.29 44020.29 1250.3255 1250.3255 25000 -17535.929 -17535.929 -17667.528 -17667.528 254.58879 254.58879 44079.786 44079.786 -803.11957 -803.11957 Loop time of 432.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.248 hours/ns, 2.310 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 | 431.8 | 431.8 | 431.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17025 | 0.17025 | 0.17025 | 0.0 | 0.04 Output | 0.00027909 | 0.00027909 | 0.00027909 | 0.0 | 0.00 Modify | 0.81396 | 0.81396 | 0.81396 | 0.0 | 0.19 Other | | 0.1071 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541202 ave 541202 max 541202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541202 Ave neighs/atom = 135.3005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994481178123, Press = -0.574946449176766 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17535.929 -17535.929 -17667.528 -17667.528 254.58879 254.58879 44079.786 44079.786 -803.11957 -803.11957 26000 -17535.888 -17535.888 -17665.062 -17665.062 249.89511 249.89511 44049.967 44049.967 605.61942 605.61942 Loop time of 420.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.866 hours/ns, 2.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.66 | 419.66 | 419.66 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.04 Output | 0.0001966 | 0.0001966 | 0.0001966 | 0.0 | 0.00 Modify | 0.78737 | 0.78737 | 0.78737 | 0.0 | 0.19 Other | | 0.1053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540942 ave 540942 max 540942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540942 Ave neighs/atom = 135.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090850130269, Press = 0.961835283175991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17535.888 -17535.888 -17665.062 -17665.062 249.89511 249.89511 44049.967 44049.967 605.61942 605.61942 27000 -17536.885 -17536.885 -17668.188 -17668.188 254.01379 254.01379 44063.302 44063.302 -231.19904 -231.19904 Loop time of 439.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 122.067 hours/ns, 2.276 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 | 438.32 | 438.32 | 438.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.04 Output | 0.00020249 | 0.00020249 | 0.00020249 | 0.0 | 0.00 Modify | 0.83576 | 0.83576 | 0.83576 | 0.0 | 0.19 Other | | 0.11 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541060 ave 541060 max 541060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541060 Ave neighs/atom = 135.265 Neighbor list builds = 0 Dangerous builds = 0 44059.3307056393 LAMMPS calculation completed enerated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17495.221 -17495.221 -17648.269 -17648.269 296.08191 296.08191 44123.172 44123.172 -161.02679 -161.02679 28000 -17489.174 -17489.174 -17643.844 -17643.844 299.21981 299.21981 44141.889 44141.889 -404.17489 -404.17489 Loop time of 436.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.383 hours/ns, 2.288 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 | 435.86 | 435.86 | 435.86 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17279 | 0.17279 | 0.17279 | 0.0 | 0.04 Output | 0.00024306 | 0.00024306 | 0.00024306 | 0.0 | 0.00 Modify | 0.83975 | 0.83975 | 0.83975 | 0.0 | 0.19 Other | | 0.1095 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541042 ave 541042 max 541042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541042 Ave neighs/atom = 135.2605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.235602439021, Press = 1.16030423954855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17489.174 -17489.174 -17643.844 -17643.844 299.21981 299.21981 44141.889 44141.889 -404.17489 -404.17489 29000 -17496.404 -17496.404 -17646.517 -17646.517 290.40425 290.40425 44137.535 44137.535 -553.68869 -553.68869 Loop time of 412.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.661 hours/ns, 2.423 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 | 411.73 | 411.73 | 411.73 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.04 Output | 0.0002306 | 0.0002306 | 0.0002306 | 0.0 | 0.00 Modify | 0.77966 | 0.77966 | 0.77966 | 0.0 | 0.19 Other | | 0.1045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541072 ave 541072 max 541072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541072 Ave neighs/atom = 135.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271562950265, Press = 0.658711282689735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17496.404 -17496.404 -17646.517 -17646.517 290.40425 290.40425 44137.535 44137.535 -553.68869 -553.68869 30000 -17489.702 -17489.702 -17643.247 -17643.247 297.04226 297.04226 44148.976 44148.976 -678.56972 -678.56972 Loop time of 421.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.170 hours/ns, 2.371 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 | 420.72 | 420.72 | 420.72 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16813 | 0.16813 | 0.16813 | 0.0 | 0.04 Output | 0.0002614 | 0.0002614 | 0.0002614 | 0.0 | 0.00 Modify | 0.81232 | 0.81232 | 0.81232 | 0.0 | 0.19 Other | | 0.1068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540896 ave 540896 max 540896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540896 Ave neighs/atom = 135.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344538421852, Press = -0.354983504647402 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17489.702 -17489.702 -17643.247 -17643.247 297.04226 297.04226 44148.976 44148.976 -678.56972 -678.56972 31000 -17495.577 -17495.577 -17645.311 -17645.311 289.66961 289.66961 44120.047 44120.047 217.94652 217.94652 Loop time of 413.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.922 hours/ns, 2.417 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 | 412.67 | 412.67 | 412.67 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.04 Output | 0.00019329 | 0.00019329 | 0.00019329 | 0.0 | 0.00 Modify | 0.78408 | 0.78408 | 0.78408 | 0.0 | 0.19 Other | | 0.105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540974 ave 540974 max 540974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540974 Ave neighs/atom = 135.2435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367864978945, Press = -0.658189015163167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17495.577 -17495.577 -17645.311 -17645.311 289.66961 289.66961 44120.047 44120.047 217.94652 217.94652 32000 -17496.14 -17496.14 -17647.572 -17647.572 292.9557 292.9557 44092.819 44092.819 1176.9545 1176.9545 Loop time of 423.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.579 hours/ns, 2.362 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 | 422.2 | 422.2 | 422.2 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16833 | 0.16833 | 0.16833 | 0.0 | 0.04 Output | 0.00019109 | 0.00019109 | 0.00019109 | 0.0 | 0.00 Modify | 0.80964 | 0.80964 | 0.80964 | 0.0 | 0.19 Other | | 0.1068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541218 ave 541218 max 541218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541218 Ave neighs/atom = 135.3045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371339528567, Press = -0.515228294437598 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17496.14 -17496.14 -17647.572 -17647.572 292.9557 292.9557 44092.819 44092.819 1176.9545 1176.9545 33000 -17492.249 -17492.249 -17644.903 -17644.903 295.31843 295.31843 44075.246 44075.246 2154.3683 2154.3683 Loop time of 428.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 119.020 hours/ns, 2.334 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 | 427.36 | 427.36 | 427.36 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.04 Output | 0.00019077 | 0.00019077 | 0.00019077 | 0.0 | 0.00 Modify | 0.82592 | 0.82592 | 0.82592 | 0.0 | 0.19 Other | | 0.1089 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541274 ave 541274 max 541274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541274 Ave neighs/atom = 135.3185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351197482704, Press = 0.037475559423573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17492.249 -17492.249 -17644.903 -17644.903 295.31843 295.31843 44075.246 44075.246 2154.3683 2154.3683 34000 -17497.524 -17497.524 -17646.302 -17646.302 287.81987 287.81987 44070.305 44070.305 2164.024 2164.024 Loop time of 396.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.092 hours/ns, 2.523 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.33 | 395.33 | 395.33 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.04 Output | 0.00019827 | 0.00019827 | 0.00019827 | 0.0 | 0.00 Modify | 0.74215 | 0.74215 | 0.74215 | 0.0 | 0.19 Other | | 0.1003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179 ave 6179 max 6179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541354 ave 541354 max 541354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541354 Ave neighs/atom = 135.3385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365628243132, Press = 1.263410190554 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17514.531 -17514.531 -17656.246 -17656.246 274.15581 274.15581 44012.399 44012.399 3364.9431 3364.9431 35000 -17516.882 -17516.882 -17655.647 -17655.647 268.45009 268.45009 44134.85 44134.85 -1626.864 -1626.864 Loop time of 408.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.406 hours/ns, 2.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.23 | 407.23 | 407.23 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1648 | 0.1648 | 0.1648 | 0.0 | 0.04 Output | 0.00026268 | 0.00026268 | 0.00026268 | 0.0 | 0.00 Modify | 0.76891 | 0.76891 | 0.76891 | 0.0 | 0.19 Other | | 0.1009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6200 ave 6200 max 6200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541390 ave 541390 max 541390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541390 Ave neighs/atom = 135.3475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873396569523, Press = 0.796479432773635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17516.882 -17516.882 -17655.647 -17655.647 268.45009 268.45009 44134.85 44134.85 -1626.864 -1626.864 36000 -17514.338 -17514.338 -17658.056 -17658.056 278.03391 278.03391 44100.989 44100.989 -392.4916 -392.4916 Loop time of 418.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.125 hours/ns, 2.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.96 | 416.96 | 416.96 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17308 | 0.17308 | 0.17308 | 0.0 | 0.04 Output | 0.00019493 | 0.00019493 | 0.00019493 | 0.0 | 0.00 Modify | 0.80954 | 0.80954 | 0.80954 | 0.0 | 0.19 Other | | 0.1028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540846 ave 540846 max 540846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540846 Ave neighs/atom = 135.2115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877404504433, Press = -1.20983464345943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17514.338 -17514.338 -17658.056 -17658.056 278.03391 278.03391 44100.989 44100.989 -392.4916 -392.4916 37000 -17519.261 -17519.261 -17657.346 -17657.346 267.13493 267.13493 44058.641 44058.641 1232.8719 1232.8719 Loop time of 435.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.839 hours/ns, 2.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.9 | 433.9 | 433.9 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17614 | 0.17614 | 0.17614 | 0.0 | 0.04 Output | 0.00021525 | 0.00021525 | 0.00021525 | 0.0 | 0.00 Modify | 0.83556 | 0.83556 | 0.83556 | 0.0 | 0.19 Other | | 0.1051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540840 ave 540840 max 540840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540840 Ave neighs/atom = 135.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904368968486, Press = 0.507754980528402 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17519.261 -17519.261 -17657.346 -17657.346 267.13493 267.13493 44058.641 44058.641 1232.8719 1232.8719 38000 -17515.456 -17515.456 -17656.047 -17656.047 271.98271 271.98271 44133.342 44133.342 -1602.3124 -1602.3124 Loop time of 422.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.338 hours/ns, 2.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.33 | 421.33 | 421.33 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.04 Output | 0.0002761 | 0.0002761 | 0.0002761 | 0.0 | 0.00 Modify | 0.80939 | 0.80939 | 0.80939 | 0.0 | 0.19 Other | | 0.1036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156 ave 6156 max 6156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541226 ave 541226 max 541226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541226 Ave neighs/atom = 135.3065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876698460152, Press = 0.435451389283588 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17515.456 -17515.456 -17656.047 -17656.047 271.98271 271.98271 44133.342 44133.342 -1602.3124 -1602.3124 39000 -17520.023 -17520.023 -17659.877 -17659.877 270.55546 270.55546 44094.658 44094.658 -400.23825 -400.23825 Loop time of 435.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.058 hours/ns, 2.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 434.69 | 434.69 | 434.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17242 | 0.17242 | 0.17242 | 0.0 | 0.04 Output | 0.00019369 | 0.00019369 | 0.00019369 | 0.0 | 0.00 Modify | 0.83568 | 0.83568 | 0.83568 | 0.0 | 0.19 Other | | 0.1063 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6197 ave 6197 max 6197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540882 ave 540882 max 540882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540882 Ave neighs/atom = 135.2205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863410795782, Press = -2.67712912553705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17520.023 -17520.023 -17659.877 -17659.877 270.55546 270.55546 44094.658 44094.658 -400.23825 -400.23825 40000 -17513.148 -17513.148 -17656.143 -17656.143 276.63252 276.63252 44040.636 44040.636 2302.8515 2302.8515 Loop time of 433.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.318 hours/ns, 2.309 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 | 432.05 | 432.05 | 432.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16982 | 0.16982 | 0.16982 | 0.0 | 0.04 Output | 0.0001956 | 0.0001956 | 0.0001956 | 0.0 | 0.00 Modify | 0.82229 | 0.82229 | 0.82229 | 0.0 | 0.19 Other | | 0.1061 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541034 ave 541034 max 541034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541034 Ave neighs/atom = 135.2585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849910927988, Press = 0.963518525391761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17513.148 -17513.148 -17656.143 -17656.143 276.63252 276.63252 44040.636 44040.636 2302.8515 2302.8515 41000 -17519.136 -17519.136 -17659.814 -17659.814 272.1508 272.1508 44115.388 44115.388 -1245.9997 -1245.9997 Loop time of 424.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.007 hours/ns, 2.354 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 | 423.75 | 423.75 | 423.75 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.04 Output | 0.00026876 | 0.00026876 | 0.00026876 | 0.0 | 0.00 Modify | 0.80236 | 0.80236 | 0.80236 | 0.0 | 0.19 Other | | 0.1036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6189 ave 6189 max 6189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541276 ave 541276 max 541276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541276 Ave neighs/atom = 135.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873994307748, Press = 0.206643317568504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17519.136 -17519.136 -17659.814 -17659.814 272.1508 272.1508 44115.388 44115.388 -1245.9997 -1245.9997 42000 -17513.77 -17513.77 -17655.523 -17655.523 274.22919 274.22919 44099.483 44099.483 -219.75371 -219.75371 Loop time of 437.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.397 hours/ns, 2.288 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 | 435.92 | 435.92 | 435.92 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17038 | 0.17038 | 0.17038 | 0.0 | 0.04 Output | 0.00023609 | 0.00023609 | 0.00023609 | 0.0 | 0.00 Modify | 0.83439 | 0.83439 | 0.83439 | 0.0 | 0.19 Other | | 0.1049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540904 ave 540904 max 540904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540904 Ave neighs/atom = 135.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912607357819, Press = -1.08011922567997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17513.77 -17513.77 -17655.523 -17655.523 274.22919 274.22919 44099.483 44099.483 -219.75371 -219.75371 43000 -17518.551 -17518.551 -17659.055 -17659.055 271.81388 271.81388 44053.045 44053.045 1377.2568 1377.2568 Loop time of 429.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.413 hours/ns, 2.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.78 | 428.78 | 428.78 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17103 | 0.17103 | 0.17103 | 0.0 | 0.04 Output | 0.00026239 | 0.00026239 | 0.00026239 | 0.0 | 0.00 Modify | 0.82895 | 0.82895 | 0.82895 | 0.0 | 0.19 Other | | 0.1059 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190 ave 6190 max 6190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541136 ave 541136 max 541136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541136 Ave neighs/atom = 135.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946956339895, Press = 0.32627568941384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17518.551 -17518.551 -17659.055 -17659.055 271.81388 271.81388 44053.045 44053.045 1377.2568 1377.2568 44000 -17511.331 -17511.331 -17656.528 -17656.528 280.89313 280.89313 44140.38 44140.38 -1915.2318 -1915.2318 Loop time of 416.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.802 hours/ns, 2.399 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 | 415.82 | 415.82 | 415.82 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17417 | 0.17417 | 0.17417 | 0.0 | 0.04 Output | 0.00018933 | 0.00018933 | 0.00018933 | 0.0 | 0.00 Modify | 0.79565 | 0.79565 | 0.79565 | 0.0 | 0.19 Other | | 0.1017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6155 ave 6155 max 6155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541256 ave 541256 max 541256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541256 Ave neighs/atom = 135.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986311512529, Press = 1.12139965662192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17511.331 -17511.331 -17656.528 -17656.528 280.89313 280.89313 44140.38 44140.38 -1915.2318 -1915.2318 45000 -17517.96 -17517.96 -17655.621 -17655.621 266.31401 266.31401 44128.211 44128.211 -1422.6968 -1422.6968 Loop time of 432.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.216 hours/ns, 2.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.66 | 431.66 | 431.66 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17974 | 0.17974 | 0.17974 | 0.0 | 0.04 Output | 0.00053691 | 0.00053691 | 0.00053691 | 0.0 | 0.00 Modify | 0.82985 | 0.82985 | 0.82985 | 0.0 | 0.19 Other | | 0.1037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540862 ave 540862 max 540862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540862 Ave neighs/atom = 135.2155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.010607356171, Press = -1.8939411099148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17517.96 -17517.96 -17655.621 -17655.621 266.31401 266.31401 44128.211 44128.211 -1422.6968 -1422.6968 46000 -17520.632 -17520.632 -17660.276 -17660.276 270.15063 270.15063 44043.175 44043.175 1625.5616 1625.5616 Loop time of 408.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.542 hours/ns, 2.446 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 | 407.72 | 407.72 | 407.72 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.04 Output | 0.00020306 | 0.00020306 | 0.00020306 | 0.0 | 0.00 Modify | 0.77186 | 0.77186 | 0.77186 | 0.0 | 0.19 Other | | 0.1018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540970 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.2425 Neighbor list builds = 0 Dangerous builds = 0 44091.0495244427 LAMMPS calculation completed