LAMMPS (30 Jul 2021) 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 = 3.9173715 3.9173715 3.9173715 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173715 39.173715 39.173715) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173715 39.173715 39.173715) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.198698193 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_793141037706_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22928.467 -22928.467 -23080 -23080 293.15 293.15 60115.199 60115.199 2692.3989 2692.3989 1000 -22768.752 -22768.752 -22929.582 -22929.582 311.13782 311.13782 60647.371 60647.371 -89.207769 -89.207769 Loop time of 423.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.738 hours/ns, 2.359 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 | 422.74 | 422.74 | 422.74 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21967 | 0.21967 | 0.21967 | 0.0 | 0.05 Output | 0.00029623 | 0.00029623 | 0.00029623 | 0.0 | 0.00 Modify | 0.78872 | 0.78872 | 0.78872 | 0.0 | 0.19 Other | | 0.1081 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22768.752 -22768.752 -22929.582 -22929.582 311.13782 311.13782 60647.371 60647.371 -89.207769 -89.207769 2000 -22777.151 -22777.151 -22933.308 -22933.308 302.09624 302.09624 60659.733 60659.733 -1364.6644 -1364.6644 Loop time of 434.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.580 hours/ns, 2.304 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 | 433 | 433 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21593 | 0.21593 | 0.21593 | 0.0 | 0.05 Output | 0.00025569 | 0.00025569 | 0.00025569 | 0.0 | 0.00 Modify | 0.76919 | 0.76919 | 0.76919 | 0.0 | 0.18 Other | | 0.1069 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558850.0 ave 558850 max 558850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558850 Ave neighs/atom = 139.71250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22777.151 -22777.151 -22933.308 -22933.308 302.09624 302.09624 60659.733 60659.733 -1364.6644 -1364.6644 3000 -22778.632 -22778.632 -22933.568 -22933.568 299.73463 299.73463 60671.347 60671.347 -2001.8155 -2001.8155 Loop time of 447.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.422 hours/ns, 2.233 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 | 446.77 | 446.77 | 446.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22055 | 0.22055 | 0.22055 | 0.0 | 0.05 Output | 0.00021903 | 0.00021903 | 0.00021903 | 0.0 | 0.00 Modify | 0.81322 | 0.81322 | 0.81322 | 0.0 | 0.18 Other | | 0.1113 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558932.0 ave 558932 max 558932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558932 Ave neighs/atom = 139.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22778.632 -22778.632 -22933.568 -22933.568 299.73463 299.73463 60671.347 60671.347 -2001.8155 -2001.8155 4000 -22774.074 -22774.074 -22931.335 -22931.335 304.23199 304.23199 60585.726 60585.726 2642.9168 2642.9168 Loop time of 448.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.492 hours/ns, 2.231 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.01 | 447.01 | 447.01 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22619 | 0.22619 | 0.22619 | 0.0 | 0.05 Output | 0.00021555 | 0.00021555 | 0.00021555 | 0.0 | 0.00 Modify | 0.8195 | 0.8195 | 0.8195 | 0.0 | 0.18 Other | | 0.1119 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558794.0 ave 558794 max 558794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558794 Ave neighs/atom = 139.69850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22774.074 -22774.074 -22931.335 -22931.335 304.23199 304.23199 60585.726 60585.726 2642.9168 2642.9168 5000 -22778.839 -22778.839 -22927.907 -22927.907 288.38119 288.38119 60654.154 60654.154 -502.07911 -502.07911 Loop time of 445.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.768 hours/ns, 2.244 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 | 444.41 | 444.41 | 444.41 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22312 | 0.22312 | 0.22312 | 0.0 | 0.05 Output | 0.00018327 | 0.00018327 | 0.00018327 | 0.0 | 0.00 Modify | 0.81893 | 0.81893 | 0.81893 | 0.0 | 0.18 Other | | 0.1095 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559046.0 ave 559046 max 559046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559046 Ave neighs/atom = 139.76150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.183636087725, Press = 188.057698928143 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22778.839 -22778.839 -22927.907 -22927.907 288.38119 288.38119 60654.154 60654.154 -502.07911 -502.07911 6000 -22778.061 -22778.061 -22931.269 -22931.269 296.39024 296.39024 60633.757 60633.757 136.73192 136.73192 Loop time of 438.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 121.757 hours/ns, 2.281 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 | 437.17 | 437.17 | 437.17 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22143 | 0.22143 | 0.22143 | 0.0 | 0.05 Output | 0.00018106 | 0.00018106 | 0.00018106 | 0.0 | 0.00 Modify | 0.82929 | 0.82929 | 0.82929 | 0.0 | 0.19 Other | | 0.11 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558728.0 ave 558728 max 558728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558728 Ave neighs/atom = 139.68200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.579278644502, Press = 49.0079367791214 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22778.061 -22778.061 -22931.269 -22931.269 296.39024 296.39024 60633.757 60633.757 136.73192 136.73192 7000 -22775.928 -22775.928 -22927.187 -22927.187 292.62024 292.62024 60613.362 60613.362 1571.155 1571.155 Loop time of 432.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.139 hours/ns, 2.312 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 | 431.36 | 431.36 | 431.36 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21857 | 0.21857 | 0.21857 | 0.0 | 0.05 Output | 0.00024969 | 0.00024969 | 0.00024969 | 0.0 | 0.00 Modify | 0.81408 | 0.81408 | 0.81408 | 0.0 | 0.19 Other | | 0.11 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169.00 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558924.0 ave 558924 max 558924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558924 Ave neighs/atom = 139.73100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010404600681, Press = 18.8567062544873 Neighbor list info ... update evte 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22754.957 -22754.957 -22917.17 -22917.17 313.8125 313.8125 60693.822 60693.822 -615.57255 -615.57255 8000 -22757.677 -22757.677 -22919.102 -22919.102 312.28789 312.28789 60670.182 60670.182 333.63241 333.63241 Loop time of 429.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.209 hours/ns, 2.330 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 | 428.05 | 428.05 | 428.05 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2142 | 0.2142 | 0.2142 | 0.0 | 0.05 Output | 0.0001817 | 0.0001817 | 0.0001817 | 0.0 | 0.00 Modify | 0.77798 | 0.77798 | 0.77798 | 0.0 | 0.18 Other | | 0.1074 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558578.0 ave 558578 max 558578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558578 Ave neighs/atom = 139.64450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.311443149112, Press = 9.16108308628047 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22757.677 -22757.677 -22919.102 -22919.102 312.28789 312.28789 60670.182 60670.182 333.63241 333.63241 9000 -22757.264 -22757.264 -22920.489 -22920.489 315.76862 315.76862 60654.296 60654.296 802.71215 802.71215 Loop time of 450.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.105 hours/ns, 2.220 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 | 449.21 | 449.21 | 449.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22217 | 0.22217 | 0.22217 | 0.0 | 0.05 Output | 0.00024808 | 0.00024808 | 0.00024808 | 0.0 | 0.00 Modify | 0.83411 | 0.83411 | 0.83411 | 0.0 | 0.19 Other | | 0.1112 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558704.0 ave 558704 max 558704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558704 Ave neighs/atom = 139.67600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150127208305, Press = 13.7274272927706 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22757.264 -22757.264 -22920.489 -22920.489 315.76862 315.76862 60654.296 60654.296 802.71215 802.71215 10000 -22760.123 -22760.123 -22919.311 -22919.311 307.96029 307.96029 60659.84 60659.84 654.19922 654.19922 Loop time of 433.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.555 hours/ns, 2.304 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 | 432.89 | 432.89 | 432.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21511 | 0.21511 | 0.21511 | 0.0 | 0.05 Output | 0.00017943 | 0.00017943 | 0.00017943 | 0.0 | 0.00 Modify | 0.7811 | 0.7811 | 0.7811 | 0.0 | 0.18 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167.00 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558710.0 ave 558710 max 558710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558710 Ave neighs/atom = 139.67750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.074919304713, Press = 0.317874589231652 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22760.123 -22760.123 -22919.311 -22919.311 307.96029 307.96029 60659.84 60659.84 654.19922 654.19922 11000 -22761.686 -22761.686 -22921.095 -22921.095 308.38739 308.38739 60709.436 60709.436 -1823.4755 -1823.4755 Loop time of 410.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.164 hours/ns, 2.433 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 | 409.94 | 409.94 | 409.94 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21022 | 0.21022 | 0.21022 | 0.0 | 0.05 Output | 0.00018018 | 0.00018018 | 0.00018018 | 0.0 | 0.00 Modify | 0.73674 | 0.73674 | 0.73674 | 0.0 | 0.18 Other | | 0.1036 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150.00 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558670.0 ave 558670 max 558670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558670 Ave neighs/atom = 139.66750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.730081331664, Press = 2.33228450838255 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22761.686 -22761.686 -22921.095 -22921.095 308.38739 308.38739 60709.436 60709.436 -1823.4755 -1823.4755 12000 -22756.204 -22756.204 -22918.315 -22918.315 313.614 313.614 60680.398 60680.398 -42.114284 -42.114284 Loop time of 448.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.553 hours/ns, 2.230 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 | 447.22 | 447.22 | 447.22 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22092 | 0.22092 | 0.22092 | 0.0 | 0.05 Output | 0.0002374 | 0.0002374 | 0.0002374 | 0.0 | 0.00 Modify | 0.83721 | 0.83721 | 0.83721 | 0.0 | 0.19 Other | | 0.1115 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8142.00 ave 8142 max 8142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558600.0 ave 558600 max 558600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558600 Ave neighs/atom = 139.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68635631026, Press = 5.81904732791765 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22756.204 -22756.204 -22918.315 -22918.315 313.614 313.614 60680.398 60680.398 -42.114284 -42.114284 13000 -22755.56 -22755.56 -22920.526 -22920.526 319.1382 319.1382 60682.727 60682.727 -423.81398 -423.81398 Loop time of 444.829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.564 hours/ns, 2.248 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 | 443.67 | 443.67 | 443.67 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22195 | 0.22195 | 0.22195 | 0.0 | 0.05 Output | 0.00017637 | 0.00017637 | 0.00017637 | 0.0 | 0.00 Modify | 0.83071 | 0.83071 | 0.83071 | 0.0 | 0.19 Other | | 0.1108 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558668.0 ave 558668 max 558668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558668 Ave neighs/atom = 139.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.543780254189, Press = 7.32180836277057 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22755.56 -22755.56 -22920.526 -22920.526 319.1382 319.1382 60682.727 60682.727 -423.81398 -423.81398 14000 -22758.128 -22758.128 -22922.435 -22922.435 317.86305 317.86305 60657.069 60657.069 429.80325 429.80325 Loop time of 451.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.299 hours/ns, 2.217 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 | 449.91 | 449.91 | 449.91 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22162 | 0.22162 | 0.22162 | 0.0 | 0.05 Output | 0.00017882 | 0.00017882 | 0.00017882 | 0.0 | 0.00 Modify | 0.8379 | 0.8379 | 0.8379 | 0.0 | 0.19 Other | | 0.1106 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558656.0 ave 558656 max 558656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558656 Ave neighs/atom = 139.66400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817938346544, Press = 3.15422335608937 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22758.128 -22758.128 -22922.435 -22922.435 317.86305 317.86305 60657.069 60657.069 429.80325 429.80325 15000 -22753.453 -22753.453 -22914.997 -22914.997 312.51708 312.51708 60685.745 60685.745 151.81554 151.81554 Loop time of 403.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.962 hours/ns, 2.481 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 | 402.04 | 402.04 | 402.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20409 | 0.20409 | 0.20409 | 0.0 | 0.05 Output | 0.00023429 | 0.00023429 | 0.00023429 | 0.0 | 0.00 Modify | 0.72072 | 0.72072 | 0.72072 | 0.0 | 0.18 Other | | 0.1022 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157.00 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558774.0 ave 558774 max 558774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558774 Ave neighs/atom = 139.69350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886988420743, Press = 2.49680445200549 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22753.453 -22753.453 -22914.997 -22914.997 312.51708 312.51708 60685.745 60685.745 151.81554 151.81554 16000 -22756.896 -22756.896 -22916.844 -22916.844 309.42858 309.42858 60665.679 60665.679 750.58518 750.58518 Loop time of 382.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.349 hours/ns, 2.612 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 | 381.9 | 381.9 | 381.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19395 | 0.19395 | 0.19395 | 0.0 | 0.05 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.66551 | 0.66551 | 0.66551 | 0.0 | 0.17 Other | | 0.09934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152.00 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558622.0 ave 558622 max 558622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558622 Ave neighs/atom = 139.65550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046224445917, Press = 2.67869406002965 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22756.896 -22756.896 -22916.844 -22916.844 309.42858 309.42858 60665.679 60665.679 750.58518 750.58518 17000 -22760.324 -22760.324 -22919.635 -22919.635 308.19713 308.19713 60647.89 60647.89 1154.15 1154.15 Loop time of 443.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.093 hours/ns, 2.257 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 | 441.98 | 441.98 | 441.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21929 | 0.21929 | 0.21929 | 0.0 | 0.05 Output | 0.00022317 | 0.00022317 | 0.00022317 | 0.0 | 0.00 Modify | 0.82453 | 0.82453 | 0.82453 | 0.0 | 0.19 Other | | 0.1095 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158.00 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558674.0 ave 558674 max 558674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558674 Ave neighs/atom = 139.66850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929043503836, Press = 4.3343445177845 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22760.324 -22760.324 -22919.635 -22919.635 308.19713 308.19713 60647.89 60647.89 1154.15 1154.15 18000 -22755.565 -22755.565 -22916.659 -22916.659 311.64856 311.64856 60651.812 60651.812 1440.2507 1440.2507 Loop time of 445.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.742 hours/ns, 2.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.31 | 444.31 | 444.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2225 | 0.2225 | 0.2225 | 0.0 | 0.05 Output | 0.00017866 | 0.00017866 | 0.00017866 | 0.0 | 0.00 Modify | 0.8314 | 0.8314 | 0.8314 | 0.0 | 0.19 Other | | 0.111 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158.00 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558632.0 ave 558632 max 558632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558632 Ave neighs/atom = 139.65800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923772503464, Press = 0.994609998029502 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22755.565 -22755.565 -22916.659 -22916.659 311.64856 311.64856 60651.812 60651.812 1440.2507 1440.2507 19000 -22759.08 -22759.08 -22920.457 -22920.457 312.19421 312.19421 60746.164 60746.164 -3416.9847 -3416.9847 Loop time of 429.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.420 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 | 428.79 | 428.79 | 428.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21841 | 0.21841 | 0.21841 | 0.0 | 0.05 Output | 0.0002496 | 0.0002496 | 0.0002496 | 0.0 | 0.00 Modify | 0.79941 | 0.79941 | 0.79941 | 0.0 | 0.19 Other | | 0.109 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558640.0 ave 558640 max 558640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558640 Ave neighs/atom = 139.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934872408304, Press = 2.74964253567842 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22759.08 -22759.08 -22920.457 -22920.457 312.19421 312.19421 60746.164 60746.164 -3416.9847 -3416.9847 20000 -22756.058 -22756.058 -22918.616 -22918.616 314.47861 314.47861 60642.738 60642.738 1736.3116 1736.3116 Loop time of 432.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.178 hours/ns, 2.311 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 | 431.52 | 431.52 | 431.52 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21731 | 0.21731 | 0.21731 | 0.0 | 0.05 Output | 0.00017919 | 0.00017919 | 0.00017919 | 0.0 | 0.00 Modify | 0.79658 | 0.79658 | 0.79658 | 0.0 | 0.18 Other | | 0.1085 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558572.0 ave 558572 max 558572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558572 Ave neighs/atom = 139.64300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885753002014, Press = 1.65756026123248 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22756.058 -22756.058 -22918.616 -22918.616 314.47861 314.47861 60642.738 60642.738 1736.3116 1736.3116 21000 -22756.699 -22756.699 -22919.646 -22919.646 315.23327 315.23327 60638.651 60638.651 1686.7106 1686.7106 Loop time of 425.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.296 hours/ns, 2.348 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 | 424.77 | 424.77 | 424.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21467 | 0.21467 | 0.21467 | 0.0 | 0.05 Output | 0.00028425 | 0.00028425 | 0.00028425 | 0.0 | 0.00 Modify | 0.77792 | 0.77792 | 0.77792 | 0.0 | 0.18 Other | | 0.1064 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558658.0 ave 558658 max 558658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558658 Ave neighs/atom = 139.66450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901530743662, Press = 3.07527680214077 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22756.699 -22756.699 -22919.646 -22919.646 315.23327 315.23327 60638.651 60638.651 1686.7106 1686.7106 22000 -22758.296 -22758.296 -22919.087 -22919.087 311.06154 311.06154 60625.295 60625.295 2415.1295 2415.1295 Loop time of 427.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.627 hours/ns, 2.342 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 | 425.96 | 425.96 | 425.96 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21392 | 0.21392 | 0.21392 | 0.0 | 0.05 Output | 0.0002154 | 0.0002154 | 0.0002154 | 0.0 | 0.00 Modify | 0.77464 | 0.77464 | 0.77464 | 0.0 | 0.18 Other | | 0.1073 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558668.0 ave 558668 max 558668 min Histogram: 1 0 0 0 0 0 0 0 0 00 0 0 0 0 0 Total # of neighbors = 558612 Ave neighs/atom = 139.65300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.571831631977, Press = 0.961614813627125 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22739.48 -22739.48 -22911.169 -22911.169 332.14381 332.14381 60711.883 60711.883 -321.13593 -321.13593 23000 -22736.433 -22736.433 -22909.806 -22909.806 335.4019 335.4019 60711.613 60711.613 -184.40934 -184.40934 Loop time of 417.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.883 hours/ns, 2.397 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 | 416.12 | 416.12 | 416.12 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20857 | 0.20857 | 0.20857 | 0.0 | 0.05 Output | 0.00022639 | 0.00022639 | 0.00022639 | 0.0 | 0.00 Modify | 0.74158 | 0.74158 | 0.74158 | 0.0 | 0.18 Other | | 0.1049 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145.00 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558510.0 ave 558510 max 558510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558510 Ave neighs/atom = 139.62750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503717672394, Press = -0.820951629806623 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22736.433 -22736.433 -22909.806 -22909.806 335.4019 335.4019 60711.613 60711.613 -184.40934 -184.40934 24000 -22738.508 -22738.508 -22909.625 -22909.625 331.03869 331.03869 60736.971 60736.971 -1437.8801 -1437.8801 Loop time of 407.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.135 hours/ns, 2.455 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 | 406.26 | 406.26 | 406.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.05 Output | 0.00018417 | 0.00018417 | 0.00018417 | 0.0 | 0.00 Modify | 0.71915 | 0.71915 | 0.71915 | 0.0 | 0.18 Other | | 0.1024 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150.00 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558444.0 ave 558444 max 558444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558444 Ave neighs/atom = 139.61100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453108092554, Press = -2.37693523148512 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22738.508 -22738.508 -22909.625 -22909.625 331.03869 331.03869 60736.971 60736.971 -1437.8801 -1437.8801 25000 -22735.107 -22735.107 -22906.898 -22906.898 332.34046 332.34046 60670.3 60670.3 1982.7564 1982.7564 Loop time of 454.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.249 hours/ns, 2.200 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 | 453.34 | 453.34 | 453.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21942 | 0.21942 | 0.21942 | 0.0 | 0.05 Output | 0.00030237 | 0.00030237 | 0.00030237 | 0.0 | 0.00 Modify | 0.8233 | 0.8233 | 0.8233 | 0.0 | 0.18 Other | | 0.1091 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8134.00 ave 8134 max 8134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558306.0 ave 558306 max 558306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558306 Ave neighs/atom = 139.57650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459433430838, Press = -2.68068285821112 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22735.107 -22735.107 -22906.898 -22906.898 332.34046 332.34046 60670.3 60670.3 1982.7564 1982.7564 26000 -22741.003 -22741.003 -22911.226 -22911.226 329.30729 329.30729 60696.587 60696.587 186.04623 186.04623 Loop time of 423.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.749 hours/ns, 2.359 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 | 422.82 | 422.82 | 422.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 | 0.21837 | 0.21837 | 0.0 | 0.05 Output | 0.00017945 | 0.00017945 | 0.00017945 | 0.0 | 0.00 Modify | 0.82328 | 0.82328 | 0.82328 | 0.0 | 0.19 Other | | 0.1109 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157.00 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558862.0 ave 558862 max 558862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558862 Ave neighs/atom = 139.71550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786338888682, Press = -0.339687369062689 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22782.46 -22782.46 -22933.313 -22933.313 291.83462 291.83462 60633.639 60633.639 -178.74509 -178.74509 27000 -22775.432 -22775.432 -22927.298 -22927.298 293.79683 293.79683 60614.774 60614.774 1574.52 1574.52 Loop time of 413.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.901 hours/ns, 2.418 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 | 412.55 | 412.55 | 412.55 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21367 | 0.21367 | 0.21367 | 0.0 | 0.05 Output | 0.00029429 | 0.00029429 | 0.00029429 | 0.0 | 0.00 Modify | 0.7756 | 0.7756 | 0.7756 | 0.0 | 0.19 Other | | 0.106 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558880.0 ave 558880 max 558880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558880 Ave neighs/atom = 139.72000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743067709084, Press = -0.232242236102633 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22775.432 -22775.432 -22927.298 -22927.298 293.79683 293.79683 60614.774 60614.774 1574.52 1574.52 28000 -22783.54 -22783.54 -22930.485 -22930.485 284.27534 284.27534 60628.985 60628.985 311.89712 311.89712 Loop time of 410.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.118 hours/ns, 2.434 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 | 409.77 | 409.77 | 409.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20738 | 0.20738 | 0.20738 | 0.0 | 0.05 Output | 0.00017714 | 0.00017714 | 0.00017714 | 0.0 | 0.00 Modify | 0.74657 | 0.74657 | 0.74657 | 0.0 | 0.18 Other | | 0.1047 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558798.0 ave 558798 max 558798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558798 Ave neighs/atom = 139.69950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.713554637712, Press = 0.600412780215522 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22783.54 -22783.54 -22930.485 -22930.485 284.27534 284.27534 60628.985 60628.985 311.89712 311.89712 29000 -22776.156 -22776.156 -22929.725 -22929.725 297.08957 297.08957 60654.117 60654.117 -566.69898 -566.69898 Loop time of 423.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.707 hours/ns, 2.360 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 | 422.64 | 422.64 | 422.64 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21167 | 0.21167 | 0.21167 | 0.0 | 0.05 Output | 0.00018147 | 0.00018147 | 0.00018147 | 0.0 | 0.00 Modify | 0.7846 | 0.7846 | 0.7846 | 0.0 | 0.19 Other | | 0.1084 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558924.0 ave 558924 max 558924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558924 Ave neighs/atom = 139.73100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652161686602, Press = -0.503738258631964 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22776.156 -22776.156 -22929.725 -22929.725 297.08957 297.08957 60654.117 60654.117 -566.69898 -566.69898 30000 -22776.358 -22776.358 -22928.029 -22928.029 293.41817 293.41817 60649.314 60649.314 -218.99477 -218.99477 Loop time of 409.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.830 hours/ns, 2.440 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 | 408.74 | 408.74 | 408.74 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.05 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.74007 | 0.74007 | 0.74007 | 0.0 | 0.18 Other | | 0.104 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558808.0 ave 558808 max 558808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558808 Ave neighs/atom = 139.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.63900784258, Press = 0.352165181892517 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22776.358 -22776.358 -22928.029 -22928.029 293.41817 293.41817 60649.314 60649.314 -218.99477 -218.99477 31000 -22779.523 -22779.523 -22931.258 -22931.258 293.54244 293.54244 60623.895 60623.895 466.60616 466.60616 Loop time of 438.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 121.920 hours/ns, 2.278 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 | 437.76 | 437.76 | 437.76 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21878 | 0.21878 | 0.21878 | 0.0 | 0.05 Output | 0.00017745 | 0.00017745 | 0.00017745 | 0.0 | 0.00 Modify | 0.82161 | 0.82161 | 0.82161 | 0.0 | 0.19 Other | | 0.1097 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154.00 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558846.0 ave 558846 max 558846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558846 Ave neighs/atom = 139.71150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646961209933, Press = 0.208962357411697 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22779.523 -22779.523 -22931.258 -22931.258 293.54244 293.54244 60623.895 60623.895 466.60616 466.60616 32000 -22776.94 -22776.94 -22929.325 -22929.325 294.79891 294.79891 60595.301 60595.301 2159.3105 2159.3105 Loop time of 436.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.267 hours/ns, 2.291 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 | 435.42 | 435.42 | 435.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21621 | 0.21621 | 0.21621 | 0.0 | 0.05 Output | 0.00018198 | 0.00018198 | 0.00018198 | 0.0 | 0.00 Modify | 0.81619 | 0.81619 | 0.81619 | 0.0 | 0.19 Other | | 0.1096 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558916.0 ave 558916 max 558916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558916 Ave neighs/atom = 139.72900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683951039128, Press = 0.900097683612731 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22776.94 -22776.94 -22929.325 -22929.325 294.79891 294.79891 60595.301 60595.301 2159.3105 2159.3105 33000 -22774.624 -22774.624 -22927.736 -22927.736 296.20527 296.20527 60614.321 60614.321 1547.5502 1547.5502 Loop time of 448.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.673 hours/ns, 2.228 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 | 447.65 | 447.65 | 447.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22441 | 0.22441 | 0.22441 | 0.0 | 0.05 Output | 0.000177 | 0.000177 | 0.000177 | 0.0 | 0.00 Modify | 0.83995 | 0.83995 | 0.83995 | 0.0 | 0.19 Other | | 0.1106 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558890.0 ave 558890 max 558890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558890 Ave neighs/atom = 139.72250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72246377405, Press = 0.0554457560833768 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22774.624 -22774.624 -22927.736 -22927.736 296.20527 296.20527 60614.321 60614.321 1547.5502 1547.5502 34000 -22778.094 -22778.094 -22927.443 -22927.443 288.92634 288.92634 60662.938 60662.938 -730.10895 -730.10895 Loop time of 440.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.196 ns/day, 122.444 hours/ns, 2.269 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.65 | 439.65 | 439.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21851 | 0.21851 | 0.21851 | 0.0 | 0.05 Output | 0.00017945 | 0.00017945 | 0.00017945 | 0.0 | 0.00 Modify | 0.81715 | 0.81715 | 0.81715 | 0.0 | 0.19 Other | | 0.1093 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163.00 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558764.0 ave 558764 max 558764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558764 Ave neighs/atom = 139.69100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800357883231, Press = -0.0276309515140687 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22778.094 -22778.094 -22927.443 -22927.443 288.92634 288.92634 60662.938 60662.938 -730.10895 -730.10895 35000 -22784.262 -22784.262 -22930.284 -22930.284 282.48865 282.48865 60683.35 60683.35 -2106.3968 -2106.3968 Loop time of 439.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 122.004 hours/ns, 2.277 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 | 438.04 | 438.04 | 438.04 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22209 | 0.22209 | 0.22209 | 0.0 | 0.05 Output | 0.00023278 | 0.00023278 | 0.00023278 | 0.0 | 0.00 Modify | 0.83678 | 0.83678 | 0.83678 | 0.0 | 0.19 Other | | 0.1117 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140.00 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558834.0 ave 558834 max 558834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558834 Ave neighs/atom = 139.70850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75821676557, Press = 0.513904235403839 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22784.262 -22784.262 -22930.284 -22930.284 282.48865 282.48865 60683.35 60683.35 -2106.3968 -2106.3968 36000 -22776.904 -22776.904 -22930.094 -22930.094 296.35505 296.35505 60653.301 60653.301 -577.46268 -577.46268 Loop time of 425.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.114 hours/ns, 2.352 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 | 424.11 | 424.11 | 424.11 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 0.05 Output | 0.00017948 | 0.00017948 | 0.00017948 | 0.0 | 0.00 Modify | 0.78252 | 0.78252 | 0.78252 | 0.0 | 0.18 Other | | 0.1059 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163.00 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558826.0 ave 558826 max 558826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558826 Ave neighs/atom = 139.70650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76399551863, Press = 1.2031789168691 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22776.904 -22776.904 -22930.094 -22930.094 296.35505 296.35505 60653.301 60653.301 -577.46268 -577.46268 37000 -22777.366 -22777.366 -22928.577 -22928.577 292.52844 292.52844 60659.665 60659.665 -663.96617 -663.96617 Loop time of 431.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.988 hours/ns, 2.315 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 | 430.84 | 430.84 | 430.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21521 | 0.21521 | 0.21521 | 0.0 | 0.05 Output | 0.0001779 | 0.0001779 | 0.0001779 | 0.0 | 0.00 Modify | 0.79495 | 0.79495 | 0.79495 | 0.0 | 0.18 Other | | 0.1075 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157.00 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558772.0 ave 558772 max 558772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558772 Ave neighs/atom = 139.69300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761624821184, Press = 0.768221483880871 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22777.366 -22777.366 -22928.577 -22928.577 292.52844 292.52844 60659.665 60659.665 -663.96617 -663.96617 38000 -22780.171 -22780.171 -22930.668 -22930.668 291.14663 291.14663 60640.094 60640.094 -125.74954 -125.74954 Loop time of 420.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.684 hours/ns, 2.381 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 | 418.96 | 418.96 | 418.96 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21234 | 0.21234 | 0.21234 | 0.0 | 0.05 Output | 0.0001764 | 0.0001764 | 0.0001764 | 0.0 | 0.00 Modify | 0.78072 | 0.78072 | 0.78072 | 0.0 | 0.19 Other | | 0.1074 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558732.0 ave 558732 max 558732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558732 Ave neighs/atom = 139.68300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803710183527, Press = 1.05177144871455 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22780.171 -22780.171 -22930.668 -22930.668 291.14663 291.14663 60640.094 60640.094 -125.74954 -125.74954 39000 -22774.58 -22774.58 -22926.845 -22926.845 294.56694 294.56694 60606.788 60606.788 2010.7006 2010.7006 Loop time of 429.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.200 hours/ns, 2.330 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 | 428.01 | 428.01 | 428.01 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21423 | 0.21423 | 0.21423 | 0.0 | 0.05 Output | 0.00018649 | 0.00018649 | 0.00018649 | 0.0 | 0.00 Modify | 0.79397 | 0.79397 | 0.79397 | 0.0 | 0.19 Other | | 0.1081 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146.00 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778.0 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.69450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817051679821, Press = 0.627204839492013 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22774.58 -22774.58 -22926.845 -22926.845 294.56694 294.56694 60606.788 60606.788 2010.7006 2010.7006 40000 -22780.437 -22780.437 -22931.63 -22931.63 292.49432 292.49432 60583.457 60583.457 2453.1373 2453.1373 Loop time of 448.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.511 hours/ns, 2.231 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 | 447.06 | 447.06 | 447.06 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22371 | 0.22371 | 0.22371 | 0.0 | 0.05 Output | 0.00017772 | 0.00017772 | 0.00017772 | 0.0 | 0.00 Modify | 0.84524 | 0.84524 | 0.84524 | 0.0 | 0.19 Other | | 0.1129 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558828.0 ave 558828 max 558828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558828 Ave neighs/atom = 139.70700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874552402052, Press = 0.687601569955836 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22780.437 -22780.437 -22931.63 -22931.63 292.49432 292.49432 60583.457 60583.457 2453.1373 2453.1373 41000 -22775.283 -22775.283 -22927.566 -22927.566 294.60072 294.60072 60647.083 60647.083 94.441275 94.441275 Loop time of 402.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.853 hours/ns, 2.483 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 | 401.63 | 401.63 | 401.63 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20395 | 0.20395 | 0.20395 | 0.0 | 0.05 Output | 0.00018794 | 0.00018794 | 0.00018794 | 0.0 | 0.00 Modify | 0.73026 | 0.73026 | 0.73026 | 0.0 | 0.18 Other | | 0.1038 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163.00 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558950.0 ave 558950 max 558950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558950 Ave neighs/atom = 139.73750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850201628125, Press = 0.542902486759547 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 : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22775.283 -22775.283 -22927.566 -22927.566 294.60072 294.60072 60647.083 60647.083 94.441275 94.441275 42000 -22778.945 -22778.945 -22929.746 -22929.746 291.7358 291.7358 60623.42 60623.42 721.82987 721.82987 Loop time of 399.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.077 hours/ns, 2.501 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 | 398.86 | 398.86 | 398.86 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20204 | 0.20204 | 0.20204 | 0.0 | 0.05 Output | 0.00017647 | 0.00017647 | 0.00017647 | 0.0 | 0.00 Modify | 0.71575 | 0.71575 | 0.71575 | 0.0 | 0.18 Other | | 0.103 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558838.0 ave 558838 max 558838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558838 Ave neighs/atom = 139.70950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817304753897, Press = 1.00260767096457 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22778.945 -22778.945 -22929.746 -22929.746 291.7358 291.7358 60623.42 60623.42 721.82987 721.82987 43000 -22771.612 -22771.612 -22925.199 -22925.199 297.12598 297.12598 60675.638 60675.638 -1063.9875 -1063.9875 Loop time of 388.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.822 hours/ns, 2.576 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 | 387.17 | 387.17 | 387.17 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1972 | 0.1972 | 0.1972 | 0.0 | 0.05 Output | 0.00018439 | 0.00018439 | 0.00018439 | 0.0 | 0.00 Modify | 0.68617 | 0.68617 | 0.68617 | 0.0 | 0.18 Other | | 0.1001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558786.0 ave 558786 max 558786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558786 Ave neighs/atom = 139.69650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85281375868, Press = 2.27183393527761 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22771.612 -22771.612 -22925.199 -22925.199 297.12598 297.12598 60675.638 60675.638 -1063.9875 -1063.9875 44000 -22779.702 -22779.702 -22930.533 -22930.533 291.7943 291.7943 60641.161 60641.161 -247.65531 -247.65531 Loop time of 384.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.714 hours/ns, 2.603 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 | 383.2 | 383.2 | 383.2 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19661 | 0.19661 | 0.19661 | 0.0 | 0.05 Output | 0.00017971 | 0.00017971 | 0.00017971 | 0.0 | 0.00 Modify | 0.67215 | 0.67215 | 0.67215 | 0.0 | 0.17 Other | | 0.09923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151.00 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558710.0 ave 558710 max 558710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558710 Ave neighs/atom = 139.67750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88670637543, Press = 1.3426068308925 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22779.702 -22779.702 -22930.533 -22930.533 291.7943 291.7943 60641.161 60641.161 -247.65531 -247.65531 45000 -22777.501 -22777.501 -22928.01 -22928.01 291.16909 291.16909 60674.481 60674.481 -1423.4559 -1423.4559 Loop time of 400.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.132 hours/ns, 2.500 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 | 399.06 | 399.06 | 399.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20245 | 0.20245 | 0.20245 | 0.0 | 0.05 Output | 0.00018365 | 0.00018365 | 0.00018365 | 0.0 | 0.00 Modify | 0.71506 | 0.71506 | 0.71506 | 0.0 | 0.18 Other | | 0.1018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558758.0 ave 558758 max 558758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558758 Ave neighs/atom = 139.68950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871096346434, Press = 1.02803976051563 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22777.501 -22777.501 -22928.01 -22928.01 291.16909 291.16909 60674.481 60674.481 -1423.4559 -1423.4559 46000 -22774.901 -22774.901 -22927.724 -22927.724 295.64758 295.64758 60585.336 60585.336 2951.3255 2951.3255 Loop time of 420.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.675 hours/ns, 2.381 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 | 418.95 | 418.95 | 418.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20996 | 0.20996 | 0.20996 | 0.0 | 0.05 Output | 0.00017822 | 0.00017822 | 0.00017822 | 0.0 | 0.00 Modify | 0.76655 | 0.76655 | 0.76655 | 0.0 | 0.18 Other | | 0.1064 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158.00 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558684.0 ave 558684 max 558684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558684 Ave neighs/atom = 139.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843340366802, Press = 0.773874742501598 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22774.901 -22774.901 -22927.724 -22927.724 295.64758 295.64758 60585.336 60585.336 2951.3255 2951.3255 47000 -22778.995 -22778.995 -22931.524 -22931.524 295.07772 295.07772 60575.159 60575.159 2795.0227 2795.0227 Loop time of 393.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.384 hours/ns, 2.539 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 | 392.77 | 392.77 | 392.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19942 | 0.19942 | 0.19942 | 0.0 | 0.05 Output | 0.00017648 | 0.00017648 | 0.00017648 | 0.0 | 0.00 Modify | 0.70935 | 0.70935 | 0.70935 | 0.0 | 0.18 Other | | 0.1024 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558880.0 ave 558880 max 558880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558880 Ave neighs/atom = 139.72000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859486418103, Press = 0.464737246518722 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22778.995 -22778.995 -22931.524 -22931.524 295.07772 295.07772 60575.159 60575.159 2795.0227 2795.0227 48000 -22773.267 -22773.267 -22926.258 -22926.258 295.97167 295.97167 60662.67 60662.67 -592.94299 -592.94299 Loop time of 397.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.499 hours/ns, 2.514 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 | 396.78 | 396.78 | 396.78 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2006 | 0.2006 | 0.2006 | 0.0 | 0.05 Output | 0.00017854 | 0.00017854 | 0.00017854 | 0.0 | 0.00 Modify | 0.71099 | 0.71099 | 0.71099 | 0.0 | 0.18 Other | | 0.1033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167.00 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558922.0 ave 558922 max 558922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558922 Ave neighs/atom = 139.73050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908459339551, Press = 0.524567743543016 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22773.267 -22773.267 -22926.258 -22926.258 295.97167 295.97167 60662.67 60662.67 -592.94299 -592.94299 49000 -22777.262 -22777.262 -22928.196 -22928.196 291.99142 291.99142 60702.46 60702.46 -2677.3732 -2677.3732 Loop time of 380.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.692 hours/ns, 2.628 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 | 379.53 | 379.53 | 379.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 0.05 Output | 0.0002278 | 0.0002278 | 0.0002278 | 0.0 | 0.00 Modify | 0.67038 | 0.67038 | 0.67038 | 0.0 | 0.18 Other | | 0.1017 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558802.0 ave 558802 max 558802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558802 Ave neighs/atom = 139.70050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936891147399, Press = -0.317812574573228 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22777.262 -22777.262 -22928.196 -22928.196 291.99142 291.99142 60702.46 60702.46 -2677.3732 -2677.3732 50000 -22777.569 -22777.569 -22928.516 -22928.516 292.01725 292.01725 60691.249 60691.249 -2138.3589 -2138.3589 Loop time of 379.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.424 hours/ns, 2.635 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 | 378.57 | 378.57 | 378.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.05 Output | 0.00018254 | 0.00018254 | 0.00018254 | 0.0 | 0.00 Modify | 0.66628 | 0.66628 | 0.66628 | 0.0 | 0.18 Other | | 0.09975 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778.0 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.69450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953230785336, Press = 0.849345369660904 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22777.569 -22777.569 -22928.516 -22928.516 292.01725 292.01725 60691.249 60691.249 -2138.3589 -2138.3589 51000 -22775.648 -22775.648 -22928.961 -22928.961 296.59529 296.59529 60652.401 60652.401 -438.83209 -438.83209 Loop time of 379.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.309 hours/ns, 2.638 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 | 378.16 | 378.16 | 378.16 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.05 Output | 0.00017913 | 0.00017913 | 0.00017913 | 0.0 | 0.00 Modify | 0.66605 | 0.66605 | 0.66605 | 0.0 | 0.18 Other | | 0.09987 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152.00 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558708.0 ave 558708 max 558708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558708 Ave neighs/atom = 139.67700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946933718765, Press = 0.44851434052786 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22775.648 -22775.648 -22928.961 -22928.961 296.59529 296.59529 60652.401 60652.401 -438.83209 -438.83209 52000 -22782.702 -22782.702 -22930.46 -22930.46 285.84793 285.84793 60625.161 60625.161 551.97006 551.97006 Loop time of 381.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.065 hours/ns, 2.619 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 | 380.87 | 380.87 | 380.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19365 | 0.19365 | 0.19365 | 0.0 | 0.05 Output | 0.00017757 | 0.00017757 | 0.00017757 | 0.0 | 0.00 Modify | 0.66973 | 0.66973 | 0.66973 | 0.0 | 0.18 Other | | 0.1003 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558812.0 ave 558812 max 558812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558812 Ave neighs/atom = 139.70300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941321311433, Press = 0.838761880540433 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22782.702 -22782.702 -22930.46 -22930.46 285.84793 285.84793 60625.161 60625.161 551.97006 551.97006 53000 -22776.278 -22776.278 -22927.044 -22927.044 291.66739 291.66739 60616.457 60616.457 1434.3893 1434.3893 Loop time of 406.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.929 hours/ns, 2.460 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 | 405.51 | 405.51 | 405.51 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20224 | 0.20224 | 0.20224 | 0.0 | 0.05 Output | 0.0002285 | 0.0002285 | 0.0002285 | 0.0 | 0.00 Modify | 0.72973 | 0.72973 | 0.72973 | 0.0 | 0.18 Other | | 0.1037 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558900.0 ave 558900 max 558900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558900 Ave neighs/atom = 139.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916377934253, Press = 0.639571155718465 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22776.278 -22776.278 -22927.044 -22927.044 291.66739 291.66739 60616.457 60616.457 1434.3893 1434.3893 54000 -22782.159 -22782.159 -22932.192 -22932.192 290.24816 290.24816 60651.434 60651.434 -992.1322 -992.1322 Loop time of 447.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.200 hours/ns, 2.237 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 | 445.95 | 445.95 | 445.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21951 | 0.21951 | 0.21951 | 0.0 | 0.05 Output | 0.00022505 | 0.00022505 | 0.00022505 | 0.0 | 0.00 Modify | 0.84222 | 0.84222 | 0.84222 | 0.0 | 0.19 Other | | 0.1109 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558792.0 ave 558792 max 558792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558792 Ave neighs/atom = 139.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895767230001, Press = 0.179964481438253 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22782.159 -22782.159 -22932.192 -22932.192 290.24816 290.24816 60651.434 60651.434 -992.1322 -992.1322 55000 -22780.147 -22780.147 -22930.097 -22930.097 290.08998 290.08998 60616.271 60616.271 1016.522 1016.522 Loop time of 416.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.767 hours/ns, 2.399 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 | 415.69 | 415.69 | 415.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20726 | 0.20726 | 0.20726 | 0.0 | 0.05 Output | 0.00018032 | 0.00018032 | 0.00018032 | 0.0 | 0.00 Modify | 0.76132 | 0.76132 | 0.76132 | 0.0 | 0.18 Other | | 0.1074 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170.00 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558850.0 ave 558850 max 558850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558850 Ave neighs/atom = 139.71250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909179835862, Press = 1.14740816464704 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22780.147 -22780.147 -22930.097 -22930.097 290.08998 290.08998 60616.271 60616.271 1016.522 1016.522 56000 -22773.871 -22773.871 -22925.508 -22925.508 293.35163 293.35163 60629.828 60629.828 1087.4934 1087.4934 Loop time of 435.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 120.953 hours/ns, 2.297 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 | 434.3 | 434.3 | 434.3 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21469 | 0.21469 | 0.21469 | 0.0 | 0.05 Output | 0.00018161 | 0.00018161 | 0.00018161 | 0.0 | 0.00 Modify | 0.80795 | 0.80795 | 0.80795 | 0.0 | 0.19 Other | | 0.111 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558864.0 ave 558864 max 558864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558864 Ave neighs/atom = 139.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924557387285, Press = 1.57732923990035 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22773.871 -22773.871 -22925.508 -22925.508 293.35163 293.35163 60629.828 60629.828 1087.4934 1087.4934 57000 -22779.64 -22779.64 -22930.493 -22930.493 291.83603 291.83603 60632.34 60632.34 261.87858 261.87858 Loop time of 425.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.262 hours/ns, 2.349 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 | 424.65 | 424.65 | 424.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21262 | 0.21262 | 0.21262 | 0.0 | 0.05 Output | 0.00017887 | 0.00017887 | 0.00017887 | 0.0 | 0.00 Modify | 0.77017 | 0.77017 | 0.77017 | 0.0 | 0.18 Other | | 0.1075 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558820.0 ave 558820 max 558820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558820 Ave neighs/atom = 139.70500 Neighbor list builds = 0 Dangerous builds = 0 60641.6357501866 LAMMPS calculation completed