LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195 Created orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195) create_atoms CPU = 0.012 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 285074.72533011 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_329881861557_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24795.081 -24795.081 -25077.505 -25077.505 273.15 273.15 285074.73 285074.73 1058.1799 1058.1799 1000 -24491.434 -24491.434 -24797.006 -24797.006 295.53842 295.53842 287702.55 287702.55 -786.8027 -786.8027 Loop time of 132.102 on 1 procs for 1000 steps with 8000 atoms Performance: 0.654 ns/day, 36.695 hours/ns, 7.570 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 | 130.43 | 130.43 | 130.43 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.16 Output | 0.00028547 | 0.00028547 | 0.00028547 | 0.0 | 0.00 Modify | 1.3053 | 1.3053 | 1.3053 | 0.0 | 0.99 Other | | 0.1614 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24491.434 -24491.434 -24797.006 -24797.006 295.53842 295.53842 287702.55 287702.55 -786.8027 -786.8027 2000 -24502.943 -24502.943 -24776.557 -24776.557 264.63001 264.63001 287345.75 287345.75 314.40542 314.40542 Loop time of 126.645 on 1 procs for 1000 steps with 8000 atoms Performance: 0.682 ns/day, 35.179 hours/ns, 7.896 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 | 124.85 | 124.85 | 124.85 | 0.0 | 98.58 Neigh | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.12 Comm | 0.20719 | 0.20719 | 0.20719 | 0.0 | 0.16 Output | 0.00027594 | 0.00027594 | 0.00027594 | 0.0 | 0.00 Modify | 1.2713 | 1.2713 | 1.2713 | 0.0 | 1.00 Other | | 0.1575 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6573 ave 6573 max 6573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266490 ave 266490 max 266490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266490 Ave neighs/atom = 33.31125 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24502.943 -24502.943 -24776.557 -24776.557 264.63001 264.63001 287345.75 287345.75 314.40542 314.40542 3000 -24492.65 -24492.65 -24781.502 -24781.502 279.36705 279.36705 287377.39 287377.39 76.108448 76.108448 Loop time of 138.967 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.602 hours/ns, 7.196 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 | 136.93 | 136.93 | 136.93 | 0.0 | 98.53 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.08 Comm | 0.22705 | 0.22705 | 0.22705 | 0.0 | 0.16 Output | 0.00027454 | 0.00027454 | 0.00027454 | 0.0 | 0.00 Modify | 1.526 | 1.526 | 1.526 | 0.0 | 1.10 Other | | 0.1775 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6645 ave 6645 max 6645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266356 ave 266356 max 266356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266356 Ave neighs/atom = 33.2945 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24492.65 -24492.65 -24781.502 -24781.502 279.36705 279.36705 287377.39 287377.39 76.108448 76.108448 4000 -24487.824 -24487.824 -24788.613 -24788.613 290.9113 290.9113 287830.95 287830.95 -93.076634 -93.076634 Loop time of 139.309 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.697 hours/ns, 7.178 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 | 137.26 | 137.26 | 137.26 | 0.0 | 98.53 Neigh | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.08 Comm | 0.22734 | 0.22734 | 0.22734 | 0.0 | 0.16 Output | 0.0002803 | 0.0002803 | 0.0002803 | 0.0 | 0.00 Modify | 1.5396 | 1.5396 | 1.5396 | 0.0 | 1.11 Other | | 0.1761 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6600 ave 6600 max 6600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266134 ave 266134 max 266134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266134 Ave neighs/atom = 33.26675 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24487.824 -24487.824 -24788.613 -24788.613 290.9113 290.9113 287830.95 287830.95 -93.076634 -93.076634 5000 -24511.558 -24511.558 -24791.238 -24791.238 270.49594 270.49594 287525.06 287525.06 -47.920252 -47.920252 Loop time of 144.751 on 1 procs for 1000 steps with 8000 atoms Performance: 0.597 ns/day, 40.209 hours/ns, 6.908 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 | 142.5 | 142.5 | 142.5 | 0.0 | 98.44 Neigh | 0.17237 | 0.17237 | 0.17237 | 0.0 | 0.12 Comm | 0.2382 | 0.2382 | 0.2382 | 0.0 | 0.16 Output | 0.00037469 | 0.00037469 | 0.00037469 | 0.0 | 0.00 Modify | 1.6586 | 1.6586 | 1.6586 | 0.0 | 1.15 Other | | 0.1854 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6634 ave 6634 max 6634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266856 ave 266856 max 266856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266856 Ave neighs/atom = 33.357 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 267.47530223865, Press = -61.0935306136801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24511.558 -24511.558 -24791.238 -24791.238 270.49594 270.49594 287525.06 287525.06 -47.920252 -47.920252 6000 -24496.972 -24496.972 -24779.52 -24779.52 273.26961 273.26961 287387.39 287387.39 92.87285 92.87285 Loop time of 144.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.597 ns/day, 40.189 hours/ns, 6.912 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 | 142.41 | 142.41 | 142.41 | 0.0 | 98.43 Neigh | 0.17153 | 0.17153 | 0.17153 | 0.0 | 0.12 Comm | 0.23513 | 0.23513 | 0.23513 | 0.0 | 0.16 Output | 0.00035631 | 0.00035631 | 0.00035631 | 0.0 | 0.00 Modify | 1.678 | 1.678 | 1.678 | 0.0 | 1.16 Other | | 0.1844 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6601 ave 6601 max 6601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266094 ave 266094 max 266094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266094 Ave neighs/atom = 33.26175 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 271.921563225292, Press = -5.94467228280893 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24496.972 -24496.972 -24779.52 -24779.52 273.26961 273.26961 287387.39 287387.39 92.87285 92.87285 7000 -24509.433 -24509.433 -24787.749 -24787.749 269.17766 269.17766 287273.38 287273.38 228.29835 228.29835 Loop time of 144.561 on 1 procs for 1000 steps with 8000 atoms Performance: 0.598 ns/day, 40.156 hours/ns, 6.918 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 | 142.32 | 142.32 | 142.32 | 0.0 | 98.45 Neigh | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.08 Comm | 0.23437 | 0.23437 | 0.23437 | 0.0 | 0.16 Output | 0.00024383 | 0.00024383 | 0.00024383 | 0.0 | 0.00 Modify | 1.6986 | 1.6986 | 1.6986 | 0.0 | 1.18 Other | | 0.1875 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6575 ave 6575 max 6575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266298 ave 266298 max 266298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266298 Ave neighs/atom = 33.28725 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 272.845205210448, Press = 4.62853187654181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24509.433 -24509.433 -24787.749 -24787.749 269.17766 269.17766 287273.38 287273.38 228.29835 228.29835 8000 -24507.058 -24507.058 -24788.033 -24788.033 271.74891 271.74891 287723.8 287723.8 -259.58873 -259.58873 Loop time of 144.737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.597 ns/day, 40.205 hours/ns, 6.909 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 | 142.46 | 142.46 | 142.46 | 0.0 | 98.43 Neigh | 0.17329 | 0.17329 | 0.17329 | 0.0 | 0.12 Comm | 0.23535 | 0.23535 | 0.23535 | 0.0 | 0.16 Output | 0.00023944 | 0.00023944 | 0.00023944 | 0.0 | 0.00 Modify | 1.6783 | 1.6783 | 1.6783 | 0.0 | 1.16 Other | | 0.1861 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6633 ave 6633 max 6633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266912 ave 266912 max 266912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266912 Ave neighs/atom = 33.364 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.079895034339, Press = -1.78770276766308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24507.058 -24507.058 -24788.033 -24788.033 271.74891 271.74891 287723.8 287723.8 -259.58873 -259.58873 9000 -24497.328 -24497.328 -24779.643 -24779.643 273.0445 273.0445 287452.8 287452.8 100.38736 100.38736 Loop time of 144.637 on 1 procs for 1000 steps with 8000 atoms Performance: 0.597 ns/day, 40.177 hours/ns, 6.914 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 | 142.45 | 142.45 | 142.45 | 0.0 | 98.49 Neigh | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.08 Comm | 0.23188 | 0.23188 | 0.23188 | 0.0 | 0.16 Output | 0.00023914 | 0.00023914 | 0.00023914 | 0.0 | 0.00 Modify | 1.6522 | 1.6522 | 1.6522 | 0.0 | 1.14 Other | | 0.1838 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6603 ave 6603 max 6603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266494 ave 266494 max 266494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266494 Ave neighs/atom = 33.31175 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 272.907148814906, Press = -1.17293987268569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24497.328 -24497.328 -24779.643 -24779.643 273.0445 273.0445 287452.8 287452.8 100.38736 100.38736 10000 -24508.176 -24508.176 -24788.224 -24788.224 270.85208 270.85208 287250.63 287250.63 161.12435 161.12435 Loop time of 126.901 on 1 procs for 1000 steps with 8000 atoms Performance: 0.681 ns/day, 35.250 hours/ns, 7.880 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 | 125.12 | 125.12 | 125.12 | 0.0 | 98.60 Neigh | 0.10525 | 0.10525 | 0.10525 | 0.0 | 0.08 Comm | 0.20593 | 0.20593 | 0.20593 | 0.0 | 0.16 Output | 0.00024024 | 0.00024024 | 0.00024024 | 0.0 | 0.00 Modify | 1.313 | 1.313 | 1.313 | 0.0 | 1.03 Other | | 0.1576 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6609 ave 6609 max 6609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266296 ave 266296 max 266296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266296 Ave neighs/atom = 33.287 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.087210755145, Press = -1.78642036944152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24508.176 -24508.176 -24788.224 -24788.224 270.85208 270.85208 287250.63 287250.63 161.12435 161.12435 11000 -24509.419 -24509.419 -24793.349 -24793.349 274.60617 274.60617 287359.74 287359.74 301.95323 301.95323 Loop time of 127.032 on 1 procs for 1000 steps with 8000 atoms Performance: 0.680 ns/day, 35.287 hours/ns, 7.872 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 | 125.2 | 125.2 | 125.2 | 0.0 | 98.56 Neigh | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.12 Comm | 0.20756 | 0.20756 | 0.20756 | 0.0 | 0.16 Output | 0.00024191 | 0.00024191 | 0.00024191 | 0.0 | 0.00 Modify | 1.3061 | 1.3061 | 1.3061 | 0.0 | 1.03 Other | | 0.1562 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6623 ave 6623 max 6623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266916 ave 266916 max 266916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266916 Ave neighs/atom = 33.3645 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.170198738662, Press = 1.1786802738429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24509.419 -24509.419 -24793.349 -24793.349 274.60617 274.60617 287359.74 287359.74 301.95323 301.95323 12000 -24507.672 -24507.672 -24785.698 -24785.698 268.89625 268.89625 287790.47 287790.47 -340.18009 -340.18009 Loop time of 126.782 on 1 procs for 1000 steps with 8000 atoms Performance: 0.681 ns/day, 35.217 hours/ns, 7.888 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 | 124.96 | 124.96 | 124.96 | 0.0 | 98.56 Neigh | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.12 Comm | 0.20499 | 0.20499 | 0.20499 | 0.0 | 0.16 Output | 0.00023707 | 0.00023707 | 0.00023707 | 0.0 | 0.00 Modify | 1.3049 | 1.3049 | 1.3049 | 0.0 | 1.03 Other | | 0.1563 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6591 ave 6591 max 6591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266520 ave 266520 max 266520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266520 Ave neighs/atom = 33.315 Neighbor list builds = 3 Dangerous builds = 0 287503.452661968 LAMMPS calculation completed 23410870983826 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -24369.959 -24369.959 -24720.208 -24720.208 338.7473 338.7473 288169.35 288169.35 42.030838 42.030838 13000 -24376.814 -24376.814 -24722.107 -24722.107 333.95503 333.95503 288195.85 288195.85 -148.15663 -148.15663 Loop time of 133.738 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.150 hours/ns, 7.477 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 | 131.51 | 131.51 | 131.51 | 0.0 | 98.33 Neigh | 0.17104 | 0.17104 | 0.17104 | 0.0 | 0.13 Comm | 0.22976 | 0.22976 | 0.22976 | 0.0 | 0.17 Output | 0.00024241 | 0.00024241 | 0.00024241 | 0.0 | 0.00 Modify | 1.6502 | 1.6502 | 1.6502 | 0.0 | 1.23 Other | | 0.1797 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6583 ave 6583 max 6583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265630 ave 265630 max 265630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265630 Ave neighs/atom = 33.20375 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.908360069432, Press = 0.331421893451144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -24376.814 -24376.814 -24722.107 -24722.107 333.95503 333.95503 288195.85 288195.85 -148.15663 -148.15663 14000 -24368.598 -24368.598 -24715.112 -24715.112 335.13549 335.13549 288158.24 288158.24 -46.878732 -46.878732 Loop time of 133.277 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.021 hours/ns, 7.503 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 | 131 | 131 | 131 | 0.0 | 98.29 Neigh | 0.22904 | 0.22904 | 0.22904 | 0.0 | 0.17 Comm | 0.22853 | 0.22853 | 0.22853 | 0.0 | 0.17 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 1.6355 | 1.6355 | 1.6355 | 0.0 | 1.23 Other | | 0.1801 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6534 ave 6534 max 6534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265240 ave 265240 max 265240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265240 Ave neighs/atom = 33.155 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.869736597474, Press = 1.32390882350328 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -24368.598 -24368.598 -24715.112 -24715.112 335.13549 335.13549 288158.24 288158.24 -46.878732 -46.878732 15000 -24381.192 -24381.192 -24722.994 -24722.994 330.57901 330.57901 287956.78 287956.78 86.897053 86.897053 Loop time of 133.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.022 hours/ns, 7.503 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 | 131.06 | 131.06 | 131.06 | 0.0 | 98.33 Neigh | 0.17096 | 0.17096 | 0.17096 | 0.0 | 0.13 Comm | 0.22747 | 0.22747 | 0.22747 | 0.0 | 0.17 Output | 0.00035554 | 0.00035554 | 0.00035554 | 0.0 | 0.00 Modify | 1.6424 | 1.6424 | 1.6424 | 0.0 | 1.23 Other | | 0.1793 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6564 ave 6564 max 6564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265252 ave 265252 max 265252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265252 Ave neighs/atom = 33.1565 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.949558275906, Press = 1.85403220770643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -24381.192 -24381.192 -24722.994 -24722.994 330.57901 330.57901 287956.78 287956.78 86.897053 86.897053 16000 -24373.198 -24373.198 -24714.625 -24714.625 330.21508 330.21508 287681.99 287681.99 470.39172 470.39172 Loop time of 133.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.064 hours/ns, 7.495 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 | 131.21 | 131.21 | 131.21 | 0.0 | 98.34 Neigh | 0.17123 | 0.17123 | 0.17123 | 0.0 | 0.13 Comm | 0.22882 | 0.22882 | 0.22882 | 0.0 | 0.17 Output | 0.0002873 | 0.0002873 | 0.0002873 | 0.0 | 0.00 Modify | 1.6375 | 1.6375 | 1.6375 | 0.0 | 1.23 Other | | 0.1803 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6519 ave 6519 max 6519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265426 ave 265426 max 265426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265426 Ave neighs/atom = 33.17825 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.860649924095, Press = 1.37059992224199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -24373.198 -24373.198 -24714.625 -24714.625 330.21508 330.21508 287681.99 287681.99 470.39172 470.39172 17000 -24368.705 -24368.705 -24714.587 -24714.587 334.52424 334.52424 287873.54 287873.54 246.79818 246.79818 Loop time of 133.138 on 1 procs for 1000 steps with 8000 atoms Performance: 0.649 ns/day, 36.983 hours/ns, 7.511 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 | 130.93 | 130.93 | 130.93 | 0.0 | 98.34 Neigh | 0.17138 | 0.17138 | 0.17138 | 0.0 | 0.13 Comm | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.17 Output | 0.00023946 | 0.00023946 | 0.00023946 | 0.0 | 0.00 Modify | 1.6344 | 1.6344 | 1.6344 | 0.0 | 1.23 Other | | 0.1791 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6534 ave 6534 max 6534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265342 ave 265342 max 265342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265342 Ave neighs/atom = 33.16775 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.757042200906, Press = -0.477377804715209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -24368.705 -24368.705 -24714.587 -24714.587 334.52424 334.52424 287873.54 287873.54 246.79818 246.79818 18000 -24369.977 -24369.977 -24713.444 -24713.444 332.18906 332.18906 288326.5 288326.5 -331.53493 -331.53493 Loop time of 132.619 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.839 hours/ns, 7.540 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 | 130.4 | 130.4 | 130.4 | 0.0 | 98.33 Neigh | 0.17191 | 0.17191 | 0.17191 | 0.0 | 0.13 Comm | 0.22797 | 0.22797 | 0.22797 | 0.0 | 0.17 Output | 0.00036885 | 0.00036885 | 0.00036885 | 0.0 | 0.00 Modify | 1.6316 | 1.6316 | 1.6316 | 0.0 | 1.23 Other | | 0.1821 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6542 ave 6542 max 6542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265170 ave 265170 max 265170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265170 Ave neighs/atom = 33.14625 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.787349484313, Press = 0.207638124452978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -24369.977 -24369.977 -24713.444 -24713.444 332.18906 332.18906 288326.5 288326.5 -331.53493 -331.53493 19000 -24376.12 -24376.12 -24716.6 -24716.6 329.29985 329.29985 288085.84 288085.84 -21.930305 -21.930305 Loop time of 132.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.805 hours/ns, 7.547 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 | 130.28 | 130.28 | 130.28 | 0.0 | 98.33 Neigh | 0.17088 | 0.17088 | 0.17088 | 0.0 | 0.13 Comm | 0.22826 | 0.22826 | 0.22826 | 0.0 | 0.17 Output | 0.00032179 | 0.00032179 | 0.00032179 | 0.0 | 0.00 Modify | 1.6383 | 1.6383 | 1.6383 | 0.0 | 1.24 Other | | 0.1814 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6531 ave 6531 max 6531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264848 ave 264848 max 264848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264848 Ave neighs/atom = 33.106 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.93947106874, Press = 0.726274647378241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -24376.12 -24376.12 -24716.6 -24716.6 329.29985 329.29985 288085.84 288085.84 -21.930305 -21.930305 20000 -24380.293 -24380.293 -24726.755 -24726.755 335.08481 335.08481 287977.34 287977.34 98.432905 98.432905 Loop time of 133.758 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.155 hours/ns, 7.476 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 | 131.52 | 131.52 | 131.52 | 0.0 | 98.33 Neigh | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.13 Comm | 0.22914 | 0.22914 | 0.22914 | 0.0 | 0.17 Output | 0.0003164 | 0.0003164 | 0.0003164 | 0.0 | 0.00 Modify | 1.6502 | 1.6502 | 1.6502 | 0.0 | 1.23 Other | | 0.1816 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265276 ave 265276 max 265276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265276 Ave neighs/atom = 33.1595 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.019117634977, Press = 0.774716790255835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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/ag/max) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -24423.969 -24423.969 -24745.526 -24745.526 310.99828 310.99828 287823.99 287823.99 67.50406 67.50406 21000 -24409.884 -24409.884 -24742.534 -24742.534 321.72636 321.72636 287858.03 287858.03 101.70552 101.70552 Loop time of 132.196 on 1 procs for 1000 steps with 8000 atoms Performance: 0.654 ns/day, 36.721 hours/ns, 7.565 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 | 130 | 130 | 130 | 0.0 | 98.34 Neigh | 0.1733 | 0.1733 | 0.1733 | 0.0 | 0.13 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 0.18 Output | 0.00024665 | 0.00024665 | 0.00024665 | 0.0 | 0.00 Modify | 1.6065 | 1.6065 | 1.6065 | 0.0 | 1.22 Other | | 0.178 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6557 ave 6557 max 6557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265124 ave 265124 max 265124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265124 Ave neighs/atom = 33.1405 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.059956567961, Press = 0.872042252532266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -24409.884 -24409.884 -24742.534 -24742.534 321.72636 321.72636 287858.03 287858.03 101.70552 101.70552 22000 -24423.39 -24423.39 -24747.148 -24747.148 313.12614 313.12614 287868.27 287868.27 38.540962 38.540962 Loop time of 127.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.678 ns/day, 35.406 hours/ns, 7.846 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 | 125.37 | 125.37 | 125.37 | 0.0 | 98.36 Neigh | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.13 Comm | 0.22169 | 0.22169 | 0.22169 | 0.0 | 0.17 Output | 0.00023959 | 0.00023959 | 0.00023959 | 0.0 | 0.00 Modify | 1.5299 | 1.5299 | 1.5299 | 0.0 | 1.20 Other | | 0.1727 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6585 ave 6585 max 6585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265768 ave 265768 max 265768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265768 Ave neighs/atom = 33.221 Neighbor list builds = 3 Dangerous builds = 0 287883.835333126 LAMMPS calculation completed