LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.2 36.2 36.2) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47437.9270158353 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_227887284491_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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47437.927 47437.927 3644.7244 3644.7244 1000 -13823.668 -13823.668 -13986.079 -13986.079 314.19519 314.19519 48251.296 48251.296 -583.17767 -583.17767 Loop time of 369.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.661 hours/ns, 2.706 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 | 368.62 | 368.62 | 368.62 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.04 Output | 0.00030622 | 0.00030622 | 0.00030622 | 0.0 | 0.00 Modify | 0.71183 | 0.71183 | 0.71183 | 0.0 | 0.19 Other | | 0.09891 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13823.668 -13823.668 -13986.079 -13986.079 314.19519 314.19519 48251.296 48251.296 -583.17767 -583.17767 2000 -13838.239 -13838.239 -13995.876 -13995.876 304.96039 304.96039 48186.653 48186.653 22.503366 22.503366 Loop time of 400.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.335 hours/ns, 2.495 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 | 399.8 | 399.8 | 399.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.04 Output | 0.00023059 | 0.00023059 | 0.00023059 | 0.0 | 0.00 Modify | 0.75213 | 0.75213 | 0.75213 | 0.0 | 0.19 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310038 ave 310038 max 310038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310038 Ave neighs/atom = 77.5095 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13838.239 -13838.239 -13995.876 -13995.876 304.96039 304.96039 48186.653 48186.653 22.503366 22.503366 3000 -13828.576 -13828.576 -13993.293 -13993.293 318.65727 318.65727 48206.731 48206.731 115.81316 115.81316 Loop time of 404.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 112.297 hours/ns, 2.474 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 | 403.24 | 403.24 | 403.24 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.04 Output | 0.0002311 | 0.0002311 | 0.0002311 | 0.0 | 0.00 Modify | 0.77296 | 0.77296 | 0.77296 | 0.0 | 0.19 Other | | 0.1028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310400 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.6 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13828.576 -13828.576 -13993.293 -13993.293 318.65727 318.65727 48206.731 48206.731 115.81316 115.81316 4000 -13837.557 -13837.557 -13996.144 -13996.144 306.79565 306.79565 48188.525 48188.525 -18.386881 -18.386881 Loop time of 400.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.326 hours/ns, 2.495 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 | 399.75 | 399.75 | 399.75 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15579 | 0.15579 | 0.15579 | 0.0 | 0.04 Output | 0.000234 | 0.000234 | 0.000234 | 0.0 | 0.00 Modify | 0.75864 | 0.75864 | 0.75864 | 0.0 | 0.19 Other | | 0.103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310266 ave 310266 max 310266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310266 Ave neighs/atom = 77.5665 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13837.557 -13837.557 -13996.144 -13996.144 306.79565 306.79565 48188.525 48188.525 -18.386881 -18.386881 5000 -13830.533 -13830.533 -13993.043 -13993.043 314.38603 314.38603 48200.192 48200.192 -5.6072686 -5.6072686 Loop time of 401.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.415 hours/ns, 2.493 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 | 400.07 | 400.07 | 400.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15575 | 0.15575 | 0.15575 | 0.0 | 0.04 Output | 0.00031134 | 0.00031134 | 0.00031134 | 0.0 | 0.00 Modify | 0.76141 | 0.76141 | 0.76141 | 0.0 | 0.19 Other | | 0.1029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310292 ave 310292 max 310292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310292 Ave neighs/atom = 77.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 320.044287644523, Press = 397.923554241183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13830.533 -13830.533 -13993.043 -13993.043 314.38603 314.38603 48200.192 48200.192 -5.6072686 -5.6072686 6000 -13833.719 -13833.719 -13996.238 -13996.238 314.40366 314.40366 48195.633 48195.633 -137.96229 -137.96229 Loop time of 404.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.440 hours/ns, 2.470 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 | 403.73 | 403.73 | 403.73 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15792 | 0.15792 | 0.15792 | 0.0 | 0.04 Output | 0.00019665 | 0.00019665 | 0.00019665 | 0.0 | 0.00 Modify | 0.7932 | 0.7932 | 0.7932 | 0.0 | 0.20 Other | | 0.1029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310128 ave 310128 max 310128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310128 Ave neighs/atom = 77.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992433469122, Press = -39.2356440339971 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13833.719 -13833.719 -13996.238 -13996.238 314.40366 314.40366 48195.633 48195.633 -137.96229 -137.96229 7000 -13834.238 -13834.238 -13997.332 -13997.332 315.5156 315.5156 48147.882 48147.882 1219.3259 1219.3259 Loop time of 400.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.361 hours/ns, 2.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.86 | 399.86 | 399.86 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15689 | 0.15689 | 0.15689 | 0.0 | 0.04 Output | 0.00019442 | 0.00019442 | 0.00019442 | 0.0 | 0.00 Modify | 0.78106 | 0.78106 | 0.78106 | 0.0 | 0.19 Other | | 0.1012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310414 ave 310414 max 310414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310414 Ave neighs/atom = 77.6035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434798679621, Press = 32.8198511368725 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13834.238 -13834.238 -13997.332 -13997.332 315.5156 315.5156 48147.882 48147.882 1219.3259 1219.3259 8000 -13827.228 -13827.228 -13990.742 -13990.742 316.3286 316.3286 48291.112 48291.112 -2166.7915 -2166.7915 Loop time of 406.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.893 hours/ns, 2.461 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 | 405.35 | 405.35 | 405.35 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15883 | 0.15883 | 0.15883 | 0.0 | 0.04 Output | 0.00023642 | 0.00023642 | 0.00023642 | 0.0 | 0.00 Modify | 0.80277 | 0.80277 | 0.80277 | 0.0 | 0.20 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310508 ave 310508 max 310508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310508 Ave neighs/atom = 77.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309926392558, Press = 2.07051404290137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13827.228 -13827.228 -13990.742 -13990.742 316.3286 316.3286 48291.112 48291.112 -2166.7915 -2166.7915 9000 -13834.395 -13834.395 -13997.388 -13997.388 315.31919 315.31919 48161.911 48161.911 812.39344 812.39344 Loop time of 400.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.223 hours/ns, 2.497 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 | 399.36 | 399.36 | 399.36 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.04 Output | 0.0002915 | 0.0002915 | 0.0002915 | 0.0 | 0.00 Modify | 0.78748 | 0.78748 | 0.78748 | 0.0 | 0.20 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310096 ave 310096 max 310096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310096 Ave neighs/atom = 77.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.653561769629, Press = -5.65758672075854 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13834.395 -13834.395 -13997.388 -13997.388 315.31919 315.31919 48161.911 48161.911 812.39344 812.39344 10000 -13826.69 -13826.69 -13993.455 -13993.455 322.61782 322.61782 48202.547 48202.547 213.25895 213.25895 Loop time of 404.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 112.282 hours/ns, 2.474 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 | 403.16 | 403.16 | 403.16 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.04 Output | 0.00026974 | 0.00026974 | 0.00026974 | 0.0 | 0.00 Modify | 0.79408 | 0.79408 | 0.79408 | 0.0 | 0.20 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310420 ave 310420 max 310420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310420 Ave neighs/atom = 77.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.759068970323, Press = 12.3255016422207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13826.69 -13826.69 -13993.455 -13993.455 322.61782 322.61782 48202.547 48202.547 213.25895 213.25895 11000 -13833.464 -13833.464 -13994.358 -13994.358 311.26012 311.26012 48226.43 48226.43 -829.51764 -829.51764 Loop time of 403.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.970 hours/ns, 2.481 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 | 402.04 | 402.04 | 402.04 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.04 Output | 0.00019542 | 0.00019542 | 0.00019542 | 0.0 | 0.00 Modify | 0.7907 | 0.7907 | 0.7907 | 0.0 | 0.20 Other | | 0.102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310294 ave 310294 max 310294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310294 Ave neighs/atom = 77.5735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.676468818669, Press = 2.08201372828444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13833.464 -13833.464 -13994.358 -13994.358 311.26012 311.26012 48226.43 48226.43 -829.51764 -829.51764 12000 -13834.642 -13834.642 -13996.474 -13996.474 313.07473 313.07473 48168.543 48168.543 626.26021 626.26021 Loop time of 402.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.847 hours/ns, 2.484 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 | 401.6 | 401.6 | 401.6 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.04 Output | 0.00022812 | 0.00022812 | 0.00022812 | 0.0 | 0.00 Modify | 0.79104 | 0.79104 | 0.79104 | 0.0 | 0.20 Other | | 0.1032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310310 ave 310310 max 310310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310310 Ave neighs/atom = 77.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.666841852128, Press = 0.97199633181331 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13834.642 -13834.642 -13996.474 -13996.474 313.07473 313.07473 48168.543 48168.543 626.26021 626.26021 13000 -13831.201 -13831.201 -13993.46 -13993.46 313.90011 313.90011 48213.538 48213.538 -322.21986 -322.21986 Loop time of 402.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.934 hours/ns, 2.482 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 | 401.9 | 401.9 | 401.9 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.04 Output | 0.00023943 | 0.00023943 | 0.00023943 | 0.0 | 0.00 Modify | 0.79916 | 0.79916 | 0.79916 | 0.0 | 0.20 Other | | 0.1038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310352 ave 310352 max 310352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310352 Ave neighs/atom = 77.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.652141950206, Press = 6.00747107004214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13831.201 -13831.201 -13993.46 -13993.46 313.90011 313.90011 48213.538 48213.538 -322.21986 -322.21986 14000 -13833.901 -13833.901 -13995.698 -13995.698 313.009 313.009 48238.586 48238.586 -1332.9764 -1332.9764 Loop time of 403.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 112.181 hours/ns, 2.476 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 | 402.79 | 402.79 | 402.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.04 Output | 0.00045639 | 0.00045639 | 0.00045639 | 0.0 | 0.00 Modify | 0.8025 | 0.8025 | 0.8025 | 0.0 | 0.20 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310212 ave 310212 max 310212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310212 Ave neighs/atom = 77.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449698363258, Press = -3.73733352886258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13833.901 -13833.901 -13995.698 -13995.698 313.009 313.009 48238.586 48238.586 -1332.9764 -1332.9764 15000 -13837.447 -13837.447 -13999.32 -13999.32 313.15332 313.15332 48095.942 48095.942 2386.1849 2386.1849 Loop time of 401.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.404 hours/ns, 2.493 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 | 400.01 | 400.01 | 400.01 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.04 Output | 0.00019885 | 0.00019885 | 0.00019885 | 0.0 | 0.00 Modify | 0.78757 | 0.78757 | 0.78757 | 0.0 | 0.20 Other | | 0.104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310264 ave 310264 max 310264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310264 Ave neighs/atom = 77.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.325975926772, Press = 4.71281223680241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13837.447 -13837.447 -13999.32 -13999.32 313.15332 313.15332 48095.942 48095.942 2386.1849 2386.1849 16000 -13833.317 -13833.317 -13993.749 -13993.749 310.36524 310.36524 48207.436 48207.436 -254.37722 -254.37722 Loop time of 399.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.052 hours/ns, 2.501 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 | 398.74 | 398.74 | 398.74 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.04 Output | 0.00026866 | 0.00026866 | 0.00026866 | 0.0 | 0.00 Modify | 0.78749 | 0.78749 | 0.78749 | 0.0 | 0.20 Other | | 0.102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310518 ave 310518 max 310518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310518 Ave neighs/atom = 77.6295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235265218208, Press = 2.71489811609509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13833.317 -13833.317 -13993.749 -13993.749 310.36524 310.36524 48207.436 48207.436 -254.37722 -254.37722 17000 -13833.299 -13833.299 -13995.002 -13995.002 312.82574 312.82574 48186.618 48186.618 134.94051 134.94051 Loop time of 398.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.764 hours/ns, 2.508 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 | 397.71 | 397.71 | 397.71 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.04 Output | 0.00024694 | 0.00024694 | 0.00024694 | 0.0 | 0.00 Modify | 0.78306 | 0.78306 | 0.78306 | 0.0 | 0.20 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310294 ave 310294 max 310294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310294 Ave neighs/atom = 77.5735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246397641579, Press = -1.58777362529745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13833.299 -13833.299 -13995.002 -13995.002 312.82574 312.82574 48186.618 48186.618 134.94051 134.94051 18000 -13838.386 -13838.386 -14001.814 -14001.814 316.16202 316.16202 48132.376 48132.376 1091.4629 1091.4629 Loop time of 398.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.803 hours/ns, 2.507 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 | 397.86 | 397.86 | 397.86 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.04 Output | 0.0001916 | 0.0001916 | 0.0001916 | 0.0 | 0.00 Modify | 0.77466 | 0.77466 | 0.77466 | 0.0 | 0.19 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310332 ave 310332 max 310332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310332 Ave neighs/atom = 77.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.188756675727, Press = 3.56695897264645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13838.386 -13838.386 -14001.814 -14001.814 316.16202 316.16202 48132.376 48132.376 1091.4629 1091.4629 19000 -13832.202 -13832.202 -13995.572 -13995.572 316.05126 316.05126 48261.183 48261.183 -1925.5839 -1925.5839 Loop time of 397.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.469 hours/ns, 2.515 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 | 396.65 | 396.65 | 396.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.04 Output | 0.00019116 | 0.00019116 | 0.00019116 | 0.0 | 0.00 Modify | 0.77665 | 0.77665 | 0.77665 | 0.0 | 0.20 Other | | 0.1023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069379267735, Press = 1.77731447517664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13832.202 -13832.202 -13995.572 -13995.572 316.05126 316.05126 48261.183 48261.183 -1925.5839 -1925.5839 20000 -13837.342 -13837.342 -13998.756 -13998.756 312.26536 312.26536 48155.644 48155.644 766.77698 766.77698 Loop time of 399.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.072 hours/ns, 2.501 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 | 398.81 | 398.81 | 398.81 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15673 | 0.15673 | 0.15673 | 0.0 | 0.04 Output | 0.00020559 | 0.00020559 | 0.00020559 | 0.0 | 0.00 Modify | 0.78912 | 0.78912 | 0.78912 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310252 ave 310252 max 310252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310252 Ave neighs/atom = 77.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020583371341, Press = -0.955042963821638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13837.342 -13837.342 -13998.756 -13998.756 312.26536 312.26536 48155.644 48155.644 766.77698 766.77698 21000 -13833.736 -13833.736 -13997.271 -13997.271 316.36814 316.36814 48165.189 48165.189 661.99254 661.99254 Loop time of 401.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.403 hours/ns, 2.493 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 | 400.01 | 400.01 | 400.01 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.04 Output | 0.00018875 | 0.00018875 | 0.00018875 | 0.0 | 0.00 Modify | 0.78155 | 0.78155 | 0.78155 | 0.0 | 0.19 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310392 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.126883048959, Press = 2.87791436758173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13833.736 -13833.736 -13997.271 -13997.271 316.36814 316.36814 48165.189 48165.189 661.99254 661.99254 22000 -13836.821 -13836.821 -13997.233 -13997.233 310.32687 310.32687 48224.433 48224.433 -1108.1774 -1108.1774 Loop time of 402.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.768 hours/ns, 2.485 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 | 401.32 | 401.32 | 401.32 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.04 Output | 0.0002441 | 0.0002441 | 0.0002441 | 0.0 | 0.00 Modify | 0.7874 | 0.7874 | 0.7874 | 0.0 | 0.20 Other | | 0.1022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310432 ave 310432 max 310432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310432 Ave neighs/atom = 77.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1857962047, Press = 0.378093568285257 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.821 -13836.821 -13997.233 -13997.233 310.32687 310.32687 48224.433 48224.433 -1108.1774 -1108.1774 23000 -13831.824 -13831.824 -13993.902 -13993.902 313.55138 313.55138 48145.124 48145.124 1638.8115 1638.8115 Loop time of 398.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.722 hours/ns, 2.509 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 | 397.56 | 397.56 | 397.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.04 Output | 0.00023642 | 0.00023642 | 0.00023642 | 0.0 | 0.00 Modify | 0.78299 | 0.78299 | 0.78299 | 0.0 | 0.20 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310246 ave 310246 max 310246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310246 Ave neighs/atom = 77.5615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141814545721, Press = -0.96191982412823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13831.824 -13831.824 -13993.902 -13993.902 313.55138 313.55138 48145.124 48145.124 1638.8115 1638.8115 24000 -13838.445 -13838.445 -13997.53 -13997.53 307.75985 307.75985 48187.308 48187.308 -120.79486 -120.79486 Loop time of 400.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.115 hours/ns, 2.500 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 | 398.96 | 398.96 | 398.96 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.04 Output | 0.00030711 | 0.00030711 | 0.00030711 | 0.0 | 0.00 Modify | 0.78896 | 0.78896 | 0.78896 | 0.0 | 0.20 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310280 ave 310280 max 310280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310280 Ave neighs/atom = 77.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034198918106, Press = 4.28177428069842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13838.445 -13838.445 -13997.53 -13997.53 307.75985 307.75985 48187.308 48187.308 -120.79486 -120.79486 25000 -13832.258 -13832.258 -13993.634 -13993.634 312.1918 312.1918 48243.773 48243.773 -1302.6446 -1302.6446 Loop time of 397.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.531 hours/ns, 2.513 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 | 396.87 | 396.87 | 396.87 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.04 Output | 0.00019736 | 0.00019736 | 0.00019736 | 0.0 | 0.00 Modify | 0.78391 | 0.78391 | 0.78391 | 0.0 | 0.20 Other | | 0.1019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310304 ave 310304 max 310304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310304 Ave neighs/atom = 77.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.999008862267, Press = -1.38442575532304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13832.258 -13832.258 -13993.634 -13993.634 312.1918 312.1918 48243.773 48243.773 -1302.6446 -1302.6446 26000 -13837.432 -13837.432 -13997.261 -13997.261 309.19911 309.19911 48170.926 48170.926 417.02874 417.02874 Loop time of 402.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.834 hours/ns, 2.484 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 | 401.54 | 401.54 | 401.54 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15632 | 0.15632 | 0.15632 | 0.0 | 0.04 Output | 0.00019011 | 0.00019011 | 0.00019011 | 0.0 | 0.00 Modify | 0.79786 | 0.79786 | 0.79786 | 0.0 | 0.20 Other | | 0.1039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310158 ave 310158 max 310158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310158 Ave neighs/atom = 77.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913358052956, Press = 0.798081084027089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13837.432 -13837.432 -13997.261 -13997.261 309.19911 309.19911 48170.926 48170.926 417.02874 417.02874 27000 -13833.476 -13833.476 -13994.399 -13994.399 311.31631 311.31631 48205.65 48205.65 -255.75472 -255.75472 Loop time of 400.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.189 hours/ns, 2.498 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 | 399.24 | 399.24 | 399.24 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.04 Output | 0.00019019 | 0.00019019 | 0.00019019 | 0.0 | 0.00 Modify | 0.78202 | 0.78202 | 0.78202 | 0.0 | 0.20 Other | | 0.1026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310392 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896439897165, Press = 2.04480810412512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13833.476 -13833.476 -13994.399 -13994.399 311.31631 311.31631 48205.65 48205.65 -255.75472 -255.75472 28000 -13830.409 -13830.409 -13993.646 -13993.646 315.79157 315.79157 48191.021 48191.021 285.06384 285.06384 Loop time of 397.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.328 hours/ns, 2.518 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 | 396.14 | 396.14 | 396.14 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.04 Output | 0.00023392 | 0.00023392 | 0.00023392 | 0.0 | 0.00 Modify | 0.78272 | 0.78272 | 0.78272 | 0.0 | 0.20 Other | | 0.1023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310140 ave 310140 max 310140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310140 Ave neighs/atom = 77.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849169754616, Press = -0.420961330633007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13830.409 -13830.409 -13993.646 -13993.646 315.79157 315.79157 48191.021 48191.021 285.06384 285.06384 29000 -13834.719 -13834.719 -13996.304 -13996.304 312.59716 312.59716 48183.094 48183.094 159.17594 159.17594 Loop time of 396.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.172 hours/ns, 2.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.59 | 395.59 | 395.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.04 Output | 0.00023298 | 0.00023298 | 0.00023298 | 0.0 | 0.00 Modify | 0.77066 | 0.77066 | 0.77066 | 0.0 | 0.19 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310232 ave 310232 max 310232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310232 Ave neighs/atom = 77.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929953972703, Press = 2.58472120979461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13834.719 -13834.719 -13996.304 -13996.304 312.59716 312.59716 48183.094 48183.094 159.17594 159.17594 30000 -13837.262 -13837.262 -13995.711 -13995.711 306.52956 306.52956 48273.078 48273.078 -2400.5209 -2400.5209 Loop time of 400.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.251 hours/ns, 2.497 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 | 399.45 | 399.45 | 399.45 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.04 Output | 0.00019448 | 0.00019448 | 0.00019448 | 0.0 | 0.00 Modify | 0.79194 | 0.79194 | 0.79194 | 0.0 | 0.20 Other | | 0.1023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969936850666, Press = -1.16272460705605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13837.262 -13837.262 -13995.711 -13995.711 306.52956 306.52956 48273.078 48273.078 -2400.5209 -2400.5209 31000 -13830.146 -13830.146 -13995.228 -13995.228 319.36307 319.36307 48123.503 48123.503 2138.3887 2138.3887 Loop time of 401.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.636 hours/ns, 2.488 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 | 400.84 | 400.84 | 400.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15628 | 0.15628 | 0.15628 | 0.0 | 0.04 Output | 0.00019223 | 0.00019223 | 0.00019223 | 9041 | 0.0 | 0.00 Modify | 0.79318 | 0.79318 | 0.79318 | 0.0 | 0.20 Other | | 0.1036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309962 ave 309962 max 309962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309962 Ave neighs/atom = 77.4905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771266948029, Press = 0.7132172990538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13814.337 -13814.337 -13987.964 -13987.964 335.89406 335.89406 48223.852 48223.852 149.15113 149.15113 32000 -13810.67 -13810.67 -13983.842 -13983.842 335.01274 335.01274 48248.583 48248.583 -1.3869513 -1.3869513 Loop time of 388.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.001 hours/ns, 2.572 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 | 387.75 | 387.75 | 387.75 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.04 Output | 0.00018759 | 0.00018759 | 0.00018759 | 0.0 | 0.00 Modify | 0.79013 | 0.79013 | 0.79013 | 0.0 | 0.20 Other | | 0.1044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310024 ave 310024 max 310024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310024 Ave neighs/atom = 77.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834409597022, Press = 1.36546307226634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13810.67 -13810.67 -13983.842 -13983.842 335.01274 335.01274 48248.583 48248.583 -1.3869513 -1.3869513 33000 -13813.204 -13813.204 -13983.601 -13983.601 329.64526 329.64526 48293.409 48293.409 -1407.0711 -1407.0711 Loop time of 382.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.313 hours/ns, 2.613 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 | 381.71 | 381.71 | 381.71 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.04 Output | 0.00022827 | 0.00022827 | 0.00022827 | 0.0 | 0.00 Modify | 0.76247 | 0.76247 | 0.76247 | 0.0 | 0.20 Other | | 0.102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309980 ave 309980 max 309980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309980 Ave neighs/atom = 77.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905551989668, Press = 0.981650343198295 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13813.204 -13813.204 -13983.601 -13983.601 329.64526 329.64526 48293.409 48293.409 -1407.0711 -1407.0711 34000 -13810.697 -13810.697 -13986.376 -13986.376 339.86209 339.86209 48298.479 48298.479 -1760.3505 -1760.3505 Loop time of 388.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.841 hours/ns, 2.576 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 | 387.19 | 387.19 | 387.19 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.04 Output | 0.00019077 | 0.00019077 | 0.00019077 | 0.0 | 0.00 Modify | 0.77948 | 0.77948 | 0.77948 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309646 ave 309646 max 309646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309646 Ave neighs/atom = 77.4115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925620990165, Press = -1.37262499421164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13810.697 -13810.697 -13986.376 -13986.376 339.86209 339.86209 48298.479 48298.479 -1760.3505 -1760.3505 35000 -13811.224 -13811.224 -13986.308 -13986.308 338.71353 338.71353 48224.92 48224.92 479.71174 479.71174 Loop time of 390.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.537 hours/ns, 2.559 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 | 389.68 | 389.68 | 389.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.04 Output | 0.00028848 | 0.00028848 | 0.00028848 | 0.0 | 0.00 Modify | 0.79597 | 0.79597 | 0.79597 | 0.0 | 0.20 Other | | 0.1039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309754 ave 309754 max 309754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309754 Ave neighs/atom = 77.4385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926156976847, Press = -1.26022467221907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13811.224 -13811.224 -13986.308 -13986.308 338.71353 338.71353 48224.92 48224.92 479.71174 479.71174 36000 -13814.562 -13814.562 -13984.821 -13984.821 329.37763 329.37763 48203.376 48203.376 1023.9122 1023.9122 Loop time of 392.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.949 hours/ns, 2.550 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 | 391.16 | 391.16 | 391.16 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.04 Output | 0.00023291 | 0.00023291 | 0.00023291 | 0.0 | 0.00 Modify | 0.79392 | 0.79392 | 0.79392 | 0.0 | 0.20 Other | | 0.1034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309934 ave 309934 max 309934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309934 Ave neighs/atom = 77.4835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963179323072, Press = 0.892417294125699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13814.562 -13814.562 -13984.821 -13984.821 329.37763 329.37763 48203.376 48203.376 1023.9122 1023.9122 37000 -13809.472 -13809.472 -13982.98 -13982.98 335.66319 335.66319 48265.031 48265.031 -425.73401 -425.73401 Loop time of 386.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.296 hours/ns, 2.589 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 | 385.22 | 385.22 | 385.22 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1561 | 0.1561 | 0.1561 | 0.0 | 0.04 Output | 0.00018996 | 0.00018996 | 0.00018996 | 0.0 | 0.00 Modify | 0.7826 | 0.7826 | 0.7826 | 0.0 | 0.20 Other | | 0.1025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309878 ave 309878 max 309878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309878 Ave neighs/atom = 77.4695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995709058184, Press = 0.932557614866774 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13809.472 -13809.472 -13982.98 -13982.98 335.66319 335.66319 48265.031 48265.031 -425.73401 -425.73401 38000 -13816.08 -13816.08 -13986.775 -13986.775 330.22056 330.22056 48257.463 48257.463 -645.56618 -645.56618 Loop time of 387.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.505 hours/ns, 2.584 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 |ir | 378.74 | 378.74 | 378.74 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.04 Output | 0.00023175 | 0.00023175 | 0.00023175 | 0.0 | 0.00 Modify | 0.77065 | 0.77065 | 0.77065 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310728 ave 310728 max 310728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310728 Ave neighs/atom = 77.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462961265581, Press = -0.217850791450242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13854.399 -13854.399 -14005.923 -14005.923 293.13358 293.13358 48163.936 48163.936 -587.08821 -587.08821 39000 -13853.817 -13853.817 -14004.564 -14004.564 291.63007 291.63007 48111.388 48111.388 1141.8266 1141.8266 Loop time of 380.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.790 hours/ns, 2.626 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 | 379.81 | 379.81 | 379.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.04 Output | 0.00019141 | 0.00019141 | 0.00019141 | 0.0 | 0.00 Modify | 0.77686 | 0.77686 | 0.77686 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459366957721, Press = -0.287584427688341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13853.817 -13853.817 -14004.564 -14004.564 291.63007 291.63007 48111.388 48111.388 1141.8266 1141.8266 40000 -13855.216 -13855.216 -14005.575 -14005.575 290.88045 290.88045 48187.664 48187.664 -1189.0705 -1189.0705 Loop time of 382.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.342 hours/ns, 2.612 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 | 381.8 | 381.8 | 381.8 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.04 Output | 0.00019398 | 0.00019398 | 0.00019398 | 0.0 | 0.00 Modify | 0.77683 | 0.77683 | 0.77683 | 0.0 | 0.20 Other | | 0.1039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310736 ave 310736 max 310736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310736 Ave neighs/atom = 77.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448561311113, Press = -0.790629439753337 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13855.216 -13855.216 -14005.575 -14005.575 290.88045 290.88045 48187.664 48187.664 -1189.0705 -1189.0705 41000 -13855.496 -13855.496 -14005.693 -14005.693 290.56598 290.56598 48075.956 48075.956 2046.8426 2046.8426 Loop time of 378.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.270 hours/ns, 2.639 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 | 377.95 | 377.95 | 377.95 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.04 Output | 0.00026397 | 0.00026397 | 0.00026397 | 0.0 | 0.00 Modify | 0.76316 | 0.76316 | 0.76316 | 0.0 | 0.20 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310564 ave 310564 max 310564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310564 Ave neighs/atom = 77.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458740463375, Press = 1.14267944500806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13855.496 -13855.496 -14005.693 -14005.693 290.56598 290.56598 48075.956 48075.956 2046.8426 2046.8426 42000 -13850.337 -13850.337 -14003.408 -14003.408 296.12712 296.12712 48176.423 48176.423 -637.0177 -637.0177 Loop time of 379.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.359 hours/ns, 2.636 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 | 378.27 | 378.27 | 378.27 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15346 | 0.15346 | 0.15346 | 0.0 | 0.04 Output | 0.00018984 | 0.00018984 | 0.00018984 | 0.0 | 0.00 Modify | 0.7664 | 0.7664 | 0.7664 | 0.0 | 0.20 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310790 ave 310790 max 310790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310790 Ave neighs/atom = 77.6975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491085858316, Press = -1.24276761498604 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13850.337 -13850.337 -14003.408 -14003.408 296.12712 296.12712 48176.423 48176.423 -637.0177 -637.0177 43000 -13854.641 -13854.641 -14005.111 -14005.111 291.09456 291.09456 48142.398 48142.398 240.07689 240.07689 Loop time of 379.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.336 hours/ns, 2.637 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 | 378.19 | 378.19 | 378.19 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.04 Output | 0.00023964 | 0.00023964 | 0.00023964 | 0.0 | 0.00 Modify | 0.76332 | 0.76332 | 0.76332 | 0.0 | 0.20 Other | | 0.1034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310444 ave 310444 max 310444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310444 Ave neighs/atom = 77.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491069068248, Press = 0.163461480393957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13854.641 -13854.641 -14005.111 -14005.111 291.09456 291.09456 48142.398 48142.398 240.07689 240.07689 44000 -13857.017 -13857.017 -14004.482 -14004.482 285.28097 285.28097 48135.843 48135.843 411.7215 411.7215 Loop time of 381.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.005 hours/ns, 2.620 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 | 380.58 | 380.58 | 380.58 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.04 Output | 0.00019184 | 0.00019184 | 0.00019184 | 0.0 | 0.00 Modify | 0.77684 | 0.77684 | 0.77684 | 0.0 | 0.20 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310680 ave 310680 max 310680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310680 Ave neighs/atom = 77.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.509254848014, Press = -0.874399548796314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13857.017 -13857.017 -14004.482 -14004.482 285.28097 285.28097 48135.843 48135.843 411.7215 411.7215 45000 -13852.982 -13852.982 -14003.501 -14003.501 291.18896 291.18896 48136.041 48136.041 551.81804 551.81804 Loop time of 381.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.003 hours/ns, 2.620 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 | 380.58 | 380.58 | 380.58 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15385 | 0.15385 | 0.15385 | 0.0 | 0.04 Output | 0.00019043 | 0.00019043 | 0.00019043 | 0.0 | 0.00 Modify | 0.77667 | 0.77667 | 0.77667 | 0.0 | 0.20 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.6395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.486831994518, Press = 0.715808140455063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13852.982 -13852.982 -14003.501 -14003.501 291.18896 291.18896 48136.041 48136.041 551.81804 551.81804 46000 -13851.55 -13851.55 -14006.674 -14006.674 300.09953 300.09953 48129.407 48129.407 447.99674 447.99674 Loop time of 381.335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.926 hours/ns, 2.622 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 | 380.31 | 380.31 | 380.31 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.04 Output | 0.0001913 | 0.0001913 | 0.0001913 | 0.0 | 0.00 Modify | 0.77315 | 0.77315 | 0.77315 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310564 ave 310564 max 310564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310564 Ave neighs/atom = 77.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.509413743654, Press = -2.11293979203937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13851.55 -13851.55 -14006.674 -14006.674 300.09953 300.09953 48129.407 48129.407 447.99674 447.99674 47000 -13851.163 -13851.163 -14004.217 -14004.217 296.09284 296.09284 48189.074 48189.074 -1043.2558 -1043.2558 Loop time of 382.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.369 hours/ns, 2.611 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 | 381.9 | 381.9 | 381.9 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.04 Output | 0.00023798 | 0.00023798 | 0.00023798 | 0.0 | 0.00 Modify | 0.77227 | 0.77227 | 0.77227 | 0.0 | 0.20 Other | | 0.1025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310660 ave 310660 max 310660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310660 Ave neighs/atom = 77.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508614310838, Press = 0.871156948560592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13851.163 -13851.163 -14004.217 -14004.217 296.09284 296.09284 48189.074 48189.074 -1043.2558 -1043.2558 48000 -13855.956 -13855.956 -14005.029 -14005.029 288.39215 288.39215 48116.522 48116.522 909.34958 909.34958 Loop time of 381.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.860 hours/ns, 2.624 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 | 380.06 | 380.06 | 380.06 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.04 Output | 0.0001908 | 0.0001908 | 0.0001908 | 0.0 | 0.00 Modify | 0.7713 | 0.7713 | 0.7713 | 0.0 | 0.20 Other | | 0.1037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310518 ave 310518 max 310518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310518 Ave neighs/atom = 77.6295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47368508841, Press = -0.251912759412899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13855.956 -13855.956 -14005.029 -14005.029 288.39215 288.39215 48116.522 48116.522 909.34958 909.34958 49000 -13854.857 -13854.857 -14006.345 -14006.345 293.0638 293.0638 48135.915 48135.915 191.26257 191.26257 Loop time of 381.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.015 hours/ns, 2.620 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 | 380.62 | 380.62 | 380.62 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.04 Output | 0.00019018 | 0.00019018 | 0.00019018 | 0.0 | 0.00 Modify | 0.77384 | 0.77384 | 0.77384 | 0.0 | 0.20 Other | | 0.103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310622 ave 310622 max 310622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310622 Ave neighs/atom = 77.6555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.441491167428, Press = -0.331521732350325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13854.857 -13854.857 -14006.345 -14006.345 293.0638 293.0638 48135.915 48135.915 191.26257 191.26257 50000 -13852.412 -13852.412 -14003.284 -14003.284 291.87163 291.87163 48160.329 48160.329 -81.682164 -81.682164 Loop time of 376.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.627 hours/ns, 2.655 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 | 375.64 | 375.64 | 375.64 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.04 Output | 0.0001887 | 0.0001887 | 0.0001887 | 0.0 | 0.00 Modify | 0.76016 | 0.76016 | 0.76016 | 0.0 | 0.20 Other | | 0.103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310630 ave 310630 max 310630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310630 Ave neighs/atom = 77.6575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425135004853, Press = -0.455137749931367 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13852.412 -13852.412 -14003.284 -14003.284 291.87163 291.87163 48160.329 48160.329 -81.682164 -81.682164 51000 -13853.178 -13853.178 -14006.647 -14006.647 296.89481 296.89481 48176.755 48176.755 -953.47664 -953.47664 Loop time of 370.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.055 hours/ns, 2.695 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 | 369.99 | 369.99 | 369.99 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.04 Output | 0.00019082 | 0.00019082 | 0.00019082 | 0.0 | 0.00 Modify | 0.75195 | 0.75195 | 0.75195 | 0.0 | 0.20 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310546 ave 310546 max 310546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310546 Ave neighs/atom = 77.6365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414363842168, Press = 0.79602770999995 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13853.178 -13853.178 -14006.647 -14006.647 296.89481 296.89481 48176.755 48176.755 -953.47664 -953.47664 52000 -13855.113 -13855.113 -14007.662 -14007.662 295.11614 295.11614 48104.269 48104.269 1056.5352 1056.5352 Loop time of 370.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.796 hours/ns, 2.702 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 | 369.07 | 369.07 | 369.07 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.04 Output | 0.00046294 | 0.00046294 | 0.00046294 | 0.0 | 0.00 Modify | 0.74439 | 0.74439 | 0.74439 | 0.0 | 0.20 Other | | 0.1018 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310496 ave 310496 max 310496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310496 Ave neighs/atom = 77.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373489451932, Press = -0.676485828623974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13855.113 -13855.113 -14007.662 -14007.662 295.11614 295.11614 48104.269 48104.269 1056.5352 1056.5352 53000 -13848.147 -13848.147 -14002.343 -14002.343 298.30183 298.30183 48211.993 48211.993 -1487.7106 -1487.7106 Loop time of 389.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.302 hours/ns, 2.565 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 | 388.83 | 388.83 | 388.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.04 Output | 0.00019403 | 0.00019403 | 0.00019403 | 0.0 | 0.00 Modify | 0.79589 | 0.79589 | 0.79589 | 0.0 | 0.20 Other | | 0.1049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310700 ave 310700 max 310700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310700 Ave neighs/atom = 77.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403014167187, Press = -0.114343407420658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13848.147 -13848.147 -14002.343 -14002.343 298.30183 298.30183 48211.993 48211.993 -1487.7106 -1487.7106 54000 -13856.309 -13856.309 -14007.624 -14007.624 292.73036 292.73036 48104.702 48104.702 1024.936 1024.936 Loop time of 377.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.844 hours/ns, 2.649 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 | 376.42 | 376.42 | 376.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.04 Output | 0.00019089 | 0.00019089 | 0.00019089 | 0.0 | 0.00 Modify | 0.76854 | 0.76854 | 0.76854 | 0.0 | 0.20 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310516 ave 310516 max 310516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310516 Ave neighs/atom = 77.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407786580289, Press = -0.374429130138384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13856.309 -13856.309 -14007.624 -14007.624 292.73036 292.73036 48104.702 48104.702 1024.936 1024.936 55000 -13849.25 -13849.25 -14005.917 -14005.917 303.08115 303.08115 48211.582 48211.582 -1761.5299 -1761.5299 Loop time of 383.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.632 hours/ns, 2.605 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 | 382.83 | 382.83 | 382.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.04 Output | 0.00027155 | 0.00027155 | 0.00027155 | 0.0 | 0.00 Modify | 0.78262 | 0.78262 | 0.78262 | 0.0 | 0.20 Other | | 0.1044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310698 ave 310698 max 310698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310698 Ave neighs/atom = 77.6745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438094861987, Press = -0.528577321771712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13849.25 -13849.25 -14005.917 -14005.917 303.08115 303.08115 48211.582 48211.582 -1761.5299 -1761.5299 56000 -13856.614 -13856.614 -14009.37 -14009.37 295.5162 295.5162 48118.257 48118.257 463.46426 463.46426 Loop time of 374.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.149 hours/ns, 2.667 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 | 373.93 | 373.93 | 373.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.04 Output | 0.00018913 | 0.00018913 | 0.00018913 | 0.0 | 0.00 Modify | 0.74885 | 0.74885 | 0.74885 | 0.0 | 0.20 Other | | 0.1022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310432 ave 310432 max 310432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310432 Ave neighs/atom = 77.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450971907197, Press = -0.351323839740116 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13856.614 -13856.614 -14009.37 -14009.37 295.5162 295.5162 48118.257 48118.257 463.46426 463.46426 57000 -13852.439 -13852.439 -14002.197 -14002.197 289.71554 289.71554 48194.94 48194.94 -960.31597 -960.31597 Loop time of 375.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.425 hours/ns, 2.660 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 | 374.92 | 374.92 | 374.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.04 Output | 0.00023358 | 0.00023358 | 0.00023358 | 0.0 | 0.00 Modify | 0.75699 | 0.75699 | 0.75699 | 0.0 | 0.20 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310736 ave 310736 max 310736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310736 Ave neighs/atom = 77.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457919120714, Press = -0.226339023852377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13852.439 -13852.439 -14002.197 -14002.197 289.71554 289.71554 48194.94 48194.94 -960.31597 -960.31597 58000 -13858.624 -13858.624 -14012.048 -14012.048 296.80968 296.80968 48095.438 48095.438 833.8186 833.8186 Loop time of 387.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.584 hours/ns, 2.582 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 | 386.25 | 386.25 | 386.25 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15608 | 0.15608 | 0.15608 | 0.0 | 0.04 Output | 0.00018966 | 0.00018966 | 0.00018966 | 0.0 | 0.00 Modify | 0.78996 | 0.78996 | 0.78996 | 0.0 | 0.20 Other | | 0.1047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310606 ave 310606 max 310606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310606 Ave neighs/atom = 77.6515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45277725648, Press = 0.264716282734978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13858.624 -13858.624 -14012.048 -14012.048 296.80968 296.80968 48095.438 48095.438 833.8186 833.8186 59000 -13851.202 -13851.202 -14006.038 -14006.038 299.54117 299.54117 48185.667 48185.667 -1083.7166 -1083.7166 Loop time of 379.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.527 hours/ns, 2.632 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 | 378.87 | 378.87 | 378.87 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.04 Output | 0.00019021 | 0.00019021 | 0.00019021 | 0.0 | 0.00 Modify | 0.77554 | 0.77554 | 0.77554 | 0.0 | 0.20 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310922 ave 310922 max 310922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310922 Ave neighs/atom = 77.7305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437983224552, Press = -1.31049773195186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13851.202 -13851.202 -14006.038 -14006.038 299.54117 299.54117 48185.667 48185.667 -1083.7166 -1083.7166 60000 -13852.302 -13852.302 -14005.377 -14005.377 296.13424 296.13424 48136.338 48136.338 185.13319 185.13319 Loop time of 381.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.854 hours/ns, 2.624 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 | 380.04 | 380.04 | 380.04 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.04 Output | 0.00023547 | 0.00023547 | 0.00023547 | 0.0 | 0.00 Modify | 0.77764 | 0.77764 | 0.77764 | 0.0 | 0.20 Other | | 0.1038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310628 ave 310628 max 310628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310628 Ave neighs/atom = 77.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429864602972, Press = 0.754585322874955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13852.302 -13852.302 -14005.377 -14005.377 296.13424 296.13424 48136.338 48136.338 185.13319 185.13319 61000 -13854.105 -13854.105 -14005.113 -14005.113 292.13528 292.13528 48150.118 48150.118 -18.518796 -18.518796 Loop time of 376.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.554 hours/ns, 2.657 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 | 375.38 | 375.38 | 375.38 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.04 Output | 0.00024277 | 0.00024277 | 0.00024277 | 0.0 | 0.00 Modify | 0.76019 | 0.76019 | 0.76019 | 0.0 | 0.20 Other | | 0.1029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415674217293, Press = -0.666934481993364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13854.105 -13854.105 -14005.113 -14005.113 292.13528 292.13528 48150.118 48150.118 -18.518796 -18.518796 62000 -13858.015 -13858.015 -14008.284 -14008.284 290.70591 290.70591 48161.582 48161.582 -773.22789 -773.22789 Loop time of 375.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.314 hours/ns, 2.663 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 | 374.51 | 374.51 | 374.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.04 Output | 0.00019155 | 0.00019155 | 0.00019155 | 0.0 | 0.00 Modify | 0.76195 | 0.76195 | 0.76195 | 0.0 | 0.20 Other | | 0.1029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310578 ave 310578 max 310578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310578 Ave neighs/atom = 77.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4008515652, Press = 0.112301747918512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13858.015 -13858.015 -14008.284 -14008.284 290.70591 290.70591 48161.582 48161.582 -773.22789 -773.22789 63000 -13853.223 -13853.223 -14005.815 -14005.815 295.19851 295.19851 48112.259 48112.259 979.85134 979.85134 Loop time of 378.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.055 hours/ns, 2.644 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 | 377.17 | 377.17 | 377.17 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.04 Output | 0.00023921 | 0.00023921 | 0.00023921 | 0.0 | 0.00 Modify | 0.77108 | 0.77108 | 0.77108 | 0.0 | 0.20 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310598 ave 310598 max 310598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310598 Ave neighs/atom = 77.6495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38591096798, Press = -0.259713055032794 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13853.223 -13853.223 -14005.815 -14005.815 295.19851 295.19851 48112.259 48112.259 979.85134 979.85134 64000 -13857.192 -13857.192 -14006.79 -14006.79 289.40856 289.40856 48265.641 48265.641 -3621.1975 -3621.1975 Loop time of 385.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.033 hours/ns, 2.595 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 | 384.27 | 384.27 | 384.27 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.04 Output | 0.00023987 | 0.00023987 | 0.00023987 | 0.0 | 0.00 Modify | 0.78638 | 0.78638 | 0.78638 | 0.0 | 0.20 Other | | 0.1043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310624 ave 310624 max 310624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310624 Ave neighs/atom = 77.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383628416132, Press = -0.679148291144486 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13857.192 -13857.192 -14006.79 -14006.79 289.40856 289.40856 48265.641 48265.641 -3621.1975 -3621.1975 65000 -13852.999 -13852.999 -14006.263 -14006.263 296.49993 296.49993 48069.576 48069.576 2174.3147 2174.3147 Loop time of 386.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.469 hours/ns, 2.585 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 | 385.84 | 385.84 | 385.84 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15641 | 0.15641 | 0.15641 | 0.0 | 0.04 Output | 0.00019573 | 0.00019573 | 0.00019573 | 0.0 | 0.00 Modify | 0.78812 | 0.78812 | 0.78812 | 0.0 | 0.20 Other | | 0.1053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310478 ave 310478 max 310478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310478 Ave neighs/atom = 77.6195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38697472903, Press = 0.447340275286531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13852.999 -13852.999 -14006.263 -14006.263 296.49993 296.49993 48069.576 48069.576 2174.3147 2174.3147 66000 -13852.154 -13852.154 -14004.167 -14004.167 294.07968 294.07968 48179.464 48179.464 -678.06726 -678.06726 Loop time of 384.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.684 hours/ns, 2.604 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 | 383.01 | 383.01 | 383.01 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15588 | 0.15588 | 0.15588 | 0.0 | 0.04 Output | 0.00019744 | 0.00019744 | 0.00019744 | 0.0 | 0.00 Modify | 0.79001 | 0.79001 | 0.79001 | 0.0 | 0.21 Other | | 0.1045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310718 ave 310718 max 310718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310718 Ave neighs/atom = 77.6795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383807841449, Press = -0.708690085182388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13852.154 -13852.154 -14004.167 -14004.167 294.07968 294.07968 48179.464 48179.464 -678.06726 -678.06726 67000 -13852.132 -13852.132 -14006.266 -14006.266 298.18381 298.18381 48158.172 48158.172 -339.0315 -339.0315 Loop time of 370.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.825 hours/ns, 2.701 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 | 369.18 | 369.18 | 369.18 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.04 Output | 0.00022856 | 0.00022856 | 0.00022856 | 0.0 | 0.00 Modify | 0.74372 | 0.74372 | 0.74372 | 0.0 | 0.20 Other | | 0.1019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310700 ave 310700 max 310700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310700 Ave neighs/atom = 77.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418765691199, Press = 0.445191141179021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13852.132 -13852.132 -14006.266 -14006.266 298.18381 298.18381 48158.172 48158.172 -339.0315 -339.0315 68000 -13855.594 -13855.594 -14007.28 -14007.28 293.44641 293.44641 48112.225 48112.225 762.75346 762.75346 Loop time of 384.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.717 hours/ns, 2.603 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 | 383.14 | 383.14 | 383.14 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.04 Output | 0.00021091 | 0.00021091 | 0.00021091 | 0.0 | 0.00 Modify | 0.78294 | 0.78294 | 0.78294 | 0.0 | 0.20 Other | | 0.1057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310590 ave 310590 max 310590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310590 Ave neighs/atom = 77.6475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430292186116, Press = -0.400411772023946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13855.594 -13855.594 -14007.28 -14007.28 293.44641 293.44641 48112.225 48112.225 762.75346 762.75346 69000 -13854.364 -13854.364 -14003.337 -14003.337 288.19845 288.19845 48168.109 48168.109 -336.68844 -336.68844 Loop time of 387.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.538 hours/ns, 2.583 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 | 386.09 | 386.09 | 386.09 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.04 Output | 0.00022695 | 0.00022695 | 0.00022695 | 0.0 | 0.00 Modify | 0.78891 | 0.78891 | 0.78891 | 0.0 | 0.20 Other | | 0.1054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310684 ave 310684 max 310684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310684 Ave neighs/atom = 77.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439411463293, Press = 0.162290534108852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13854.364 -13854.364 -14003.337 -14003.337 288.19845 288.19845 48168.109 48168.109 -336.68844 -336.68844 70000 -13857.907 -13857.907 -14007.003 -14007.003 288.43619 288.43619 48110.673 48110.673 814.44045 814.44045 Loop time of 378.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.212 hours/ns, 2.640 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 | 377.74 | 377.74 | 377.74 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.04 Output | 0.00018911 | 0.00018911 | 0.00018911 | 0.0 | 0.00 Modify | 0.76675 | 0.76675 | 0.76675 | 0.0 | 0.20 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310560 ave 310560 max 310560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310560 Ave neighs/atom = 77.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437840261662, Press = -0.572177063607406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13857.907 -13857.907 -14007.003 -14007.003 288.43619 288.43619 48110.673 48110.673 814.44045 814.44045 71000 -13851.584 -13851.584 -14006.14 -14006.14 298.99924 298.99924 48198.029 48198.029 -1549.675 -1549.675 Loop time of 379.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.335 hours/ns, 2.637 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 | 378.18 | 378.18 | 378.18 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.04 Output | 0.0001901 | 0.0001901 | 0.0001901 | 0.0 | 0.00 Modify | 0.76892 | 0.76892 | 0.76892 | 0.0 | 0.20 Other | | 0.1032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310704 ave 310704 max 310704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310704 Ave neighs/atom = 77.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440587097674, Press = 0.133062555836987 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13851.584 -13851.584 -14006.14 -14006.14 298.99924 298.99924 48198.029 48198.029 -1549.675 -1549.675 72000 -13851.763 -13851.763 -14004.066 -14004.066 294.64088 294.64088 48078.164 48078.164 2329.694 2329.694 Loop time of 377.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.984 hours/ns, 2.646 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 | 376.92 | 376.92 | 376.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.04 Output | 0.00019878 | 0.00019878 | 0.00019878 | 0.0 | 0.00 Modify | 0.76588 | 0.76588 | 0.76588 | 0.0 | 0.20 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310452 ave 310452 max 310452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310452 Ave neighs/atom = 77.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433450897573, Press = -0.257061214304703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13851.763 -13851.763 -14004.066 -14004.066 294.64088 294.64088 48078.164 48078.164 2329.694 2329.694 73000 -13856.514 -13856.514 -14009.483 -14009.483 295.93019 295.93019 48218.349 48218.349 -2455.6426 -2455.6426 Loop time of 381.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.948 hours/ns, 2.622 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 | 380.37 | 380.37 | 380.37 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.04 Output | 0.00018858 | 0.00018858 | 0.00018858 | 0.0 | 0.00 Modify | 0.77948 | 0.77948 | 0.77948 | 0.0 | 0.20 Other | | 0.1045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310828 ave 310828 max 310828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310828 Ave neighs/atom = 77.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455827591951, Press = -0.562455665299963 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13856.514 -13856.514 -14009.483 -14009.483 295.93019 295.93019 48218.349 48218.349 -2455.6426 -2455.6426 74000 -13850.257 -13850.257 -14003.494 -14003.494 296.44794 296.44794 48130.889 48130.889 652.51974 652.51974 Loop time of 377.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.844 hours/ns, 2.649 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 | 376.42 | 376.42 | 376.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.04 Output | 0.00019087 | 0.00019087 | 0.00019087 | 0.0 | 0.00 Modify | 0.76259 | 0.76259 | 0.76259 | 0.0 | 0.20 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310516 ave 310516 max 310516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310516 Ave neighs/atom = 77.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.473641747958, Press = 0.191500581576699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13850.257 -13850.257 -14003.494 -14003.494 296.44794 296.44794 48130.889 48130.889 652.51974 652.51974 75000 -13851.028 -13851.028 -14005.947 -14005.947 299.70121 299.70121 48149.168 48149.168 -28.626035 -28.626035 Loop time of 377.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.804 hours/ns, 2.650 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 | 376.27 | 376.27 | 376.27 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.04 Output | 0.0002415 | 0.0002415 | 0.0002415 | 0.0 | 0.00 Modify | 0.76603 | 0.76603 | 0.76603 | 0.0 | 0.20 Other | | 0.1036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310528 ave 310528 max 310528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310528 Ave neighs/atom = 77.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470989476309, Press = -0.34388380365024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13851.028 -13851.028 -14005.947 -14005.947 299.70121 299.70121 48149.168 48149.168 -28.626035 -28.626035 76000 -13856.93 -13856.93 -14009.955 -14009.955 296.0373 296.0373 48171.864 48171.864 -1181.066 -1181.066 Loop time of 385.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.124 hours/ns, 2.593 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 | 384.6 | 384.6 | 384.6 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.04 Output | 0.0002615 | 0.0002615 | 0.0002615 | 0.0 | 0.00 Modify | 0.78981 | 0.78981 | 0.78981 | 0.0 | 0.20 Other | | 0.1046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.483761598275, Press = 0.0230608993179241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13856.93 -13856.93 -14009.955 -14009.955 296.0373 296.0373 48171.864 48171.864 -1181.066 -1181.066 77000 -13856.328 -13856.328 -14007.053 -14007.053 291.58792 291.58792 48087.234 48087.234 1462.4644 1462.4644 Loop time of 369.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.706 hours/ns, 2.705 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 | 368.74 | 368.74 | 368.74 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.04 Output | 0.0002396 | 0.0002396 | 0.0002396 | 0.0 | 0.00 Modify | 0.74438 | 0.74438 | 0.74438 | 0.0 | 0.20 Other | | 0.1018 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310656 ave 310656 max 310656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310656 Ave neighs/atom = 77.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.482469749951, Press = -0.558907856403098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13856.328 -13856.328 -14007.053 -14007.053 291.58792 291.58792 48087.234 48087.234 1462.4644 1462.4644 78000 -13854.5 -13854.5 -14005.692 -14005.692 292.49091 292.49091 48231.907 48231.907 -2484.6325 -2484.6325 Loop time of 378.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.112 hours/ns, 2.643 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 | 377.38 | 377.38 | 377.38 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.04 Output | 0.00019087 | 0.00019087 | 0.00019087 | 0.0 | 0.00 Modify | 0.7709 | 0.7709 | 0.7709 | 0.0 | 0.20 Other | | 0.1039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.6595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446839795873, Press = 0.346664970212585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13854.5 -13854.5 -14005.692 -14005.692 292.49091 292.49091 48231.907 48231.907 -2484.6325 -2484.6325 79000 -13858.267 -13858.267 -14006.898 -14006.898 287.53681 287.53681 48086.648 48086.648 1565.9211 1565.9211 Loop time of 368.792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.442 hours/ns, 2.712 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 | 367.79 | 367.79 | 367.79 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.04 Output | 0.0001909 | 0.0001909 | 0.0001909 | 0.0 | 0.00 Modify | 0.74825 | 0.74825 | 0.74825 | 0.0 | 0.20 Other | | 0.103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310398 ave 310398 max 310398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310398 Ave neighs/atom = 77.5995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43724552997, Press = -0.165477845115686 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13858.267 -13858.267 -14006.898 -14006.898 287.53681 287.53681 48086.648 48086.648 1565.9211 1565.9211 80000 -13850.659 -13850.659 -14001.524 -14001.524 291.85768 291.85768 48177.928 48177.928 -462.83173 -462.83173 Loop time of 369.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.733 hours/ns, 2.704 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 | 368.83 | 368.83 | 368.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.04 Output | 0.00019089 | 0.00019089 | 0.00019089 | 0.0 | 0.00 Modify | 0.75352 | 0.75352 | 0.75352 | 0.0 | 0.20 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310666 ave 310666 max 310666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310666 Ave neighs/atom = 77.6665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414586728917, Press = -0.0324152885237823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13850.659 -13850.659 -14001.524 -14001.524 291.85768 291.85768 48177.928 48177.928 -462.83173 -462.83173 81000 -13855.625 -13855.625 -14006.915 -14006.915 292.67987 292.67987 48121.985 48121.985 605.33915 605.33915 Loop time of 370.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.815 hours/ns, 2.702 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 | 369.14 | 369.14 | 369.14 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.04 Output | 0.00019351 | 0.00019351 | 0.00019351 | 0.0 | 0.00 Modify | 0.74542 | 0.74542 | 0.74542 | 0.0 | 0.20 Other | | 0.102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310518 ave 310518 max 310518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310518 Ave neighs/atom = 77.6295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429672733396, Press = -0.128153835334186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13855.625 -13855.625 -14006.915 -14006.915 292.67987 292.67987 48121.985 48121.985 605.33915 605.33915 82000 -13848.908 -13848.908 -14003.753 -14003.753 299.55697 299.55697 48224.061 48224.061 -1937.8303 -1937.8303 Loop time of 376.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.471 hours/ns, 2.659 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 | 375.08 | 375.08 | 375.08 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.04 Output | 0.00018983 | 0.00018983 | 0.00018983 | 0.0 | 0.00 Modify | 0.75836 | 0.75836 | 0.75836 | 0.0 | 0.20 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310676 ave 310676 max 310676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310676 Ave neighs/atom = 77.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440176347572, Press = -0.326182346148203 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13848.908 -13848.908 -14003.753 -14003.753 299.55697 299.55697 48224.061 48224.061 -1937.8303 -1937.8303 83000 -13854.322 -13854.322 -14008.706 -14008.706 298.66638 298.66638 48039.242 48039.242 2838.029 2838.029 Loop time of 377.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.886 hours/ns, 2.648 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 | 376.56 | 376.56 | 376.56 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.04 Output | 0.00019287 | 0.00019287 | 0.00019287 | 0.0 | 0.00 Modify | 0.76846 | 0.76846 | 0.76846 | 0.0 | 0.20 Other | | 0.1041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310486 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.6215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4325857618, Press = 0.405761490289605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13854.322 -13854.322 -14008.706 -14008.706 298.66638 298.66638 48039.242 48039.242 2838.029 2838.029 84000 -13856.817 -13856.817 -14005.447 -14005.447 287.53458 287.53458 48182.105 48182.105 -1037.6079 -1037.6079 Loop time of 376.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.544 hours/ns, 2.657 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 | 375.34 | 375.34 | 375.34 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.04 Output | 0.0001906 | 0.0001906 | 0.0001906 | 0.0 | 0.00 Modify | 0.76553 | 0.76553 | 0.76553 | 0.0 | 0.20 Other | | 0.1034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310794 ave 310794 max 310794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310794 Ave neighs/atom = 77.6985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415083349025, Press = -0.403686893731852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13856.817 -13856.817 -14005.447 -14005.447 287.53458 287.53458 48182.105 48182.105 -1037.6079 -1037.6079 85000 -13857.858 -13857.858 -14006.553 -14006.553 287.66139 287.66139 48127.871 48127.871 344.25304 344.25304 Loop time of 382.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.198 hours/ns, 2.616 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 | 381.27 | 381.27 | 381.27 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.04 Output | 0.00024299 | 0.00024299 | 0.00024299 | 0.0 | 0.00 Modify | 0.7824 | 0.7824 | 0.7824 | 0.0 | 0.20 Other | | 0.1042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310592 ave 310592 max 310592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310592 Ave neighs/atom = 77.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374459776848, Press = 0.37747363000928 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13857.858 -13857.858 -14006.553 -14006.553 287.66139 287.66139 48127.871 48127.871 344.25304 344.25304 86000 -13852.472 -13852.472 -14004.864 -14004.864 294.81309 294.81309 48126.47 48126.47 650.27672 650.27672 Loop time of 373.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.730 hours/ns, 2.678 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 | 372.42 | 372.42 | 372.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.04 Output | 0.00018817 | 0.00018817 | 0.00018817 | 0.0 | 0.00 Modify | 0.75544 | 0.75544 | 0.75544 | 0.0 | 0.20 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310640 ave 310640 max 310640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310640 Ave neighs/atom = 77.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374301746148, Press = -0.486312294907606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13852.472 -13852.472 -14004.864 -14004.864 294.81309 294.81309 48126.47 48126.47 650.27672 650.27672 87000 -13856.465 -13856.465 -14007.608 -14007.608 292.3962 292.3962 48172.651 48172.651 -1011.677 -1011.677 Loop time of 375.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.223 hours/ns, 2.665 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 | 374.19 | 374.19 | 374.19 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.04 Output | 0.0001888 | 0.0001888 | 0.0001888 | 0.0 | 0.00 Modify | 0.75588 | 0.75588 | 0.75588 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310582 ave 310582 max 310582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310582 Ave neighs/atom = 77.6455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366292397001, Press = 0.200309554687549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13856.465 -13856.465 -14007.608 -14007.608 292.3962 292.3962 48172.651 48172.651 -1011.677 -1011.677 88000 -13854.512 -13854.512 -14005.656 -14005.656 292.39882 292.39882 48118.102 48118.102 820.93383 820.93383 Loop time of 362.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.593 hours/ns, 2.761 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 | 361.16 | 361.16 | 361.16 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14691 | 0.14691 | 0.14691 | 0.0 | 0.04 Output | 0.00023073 | 0.00023073 | 0.00023073 | 0.0 | 0.00 Modify | 0.72328 | 0.72328 | 0.72328 | 0.0 | 0.20 Other | | 0.1003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310642 ave 310642 max 310642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310642 Ave neighs/atom = 77.6605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352045315511, Press = -0.239787881060338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13854.512 -13854.512 -14005.656 -14005.656 292.39882 292.39882 48118.102 48118.102 820.93383 820.93383 89000 -13850.839 -13850.839 -14002.542 -14002.542 293.47986 293.47986 48168.149 48168.149 -381.65101 -381.65101 Loop time of 367.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 101.960 hours/ns, 2.724 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 | 366.06 | 366.06 | 366.06 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.04 Output | 0.00019102 | 0.00019102 | 0.00019102 | 0.0 | 0.00 Modify | 0.73959 | 0.73959 | 0.73959 | 0.0 | 0.20 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.341038685566, Press = -0.34776942888861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13850.839 -13850.839 -14002.542 -14002.542 293.47986 293.47986 48168.149 48168.149 -381.65101 -381.65101 90000 -13854.99 -13854.99 -14009.865 -14009.865 299.61704 299.61704 48138.86 48138.86 -157.42435 -157.42435 Loop time of 368.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.373 hours/ns, 2.713 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 | 367.55 | 367.55 | 367.55 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.04 Output | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.00 Modify | 0.74047 | 0.74047 | 0.74047 | 0.0 | 0.20 Other | | 0.1014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310310 ave 310310 max 310310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310310 Ave neighs/atom = 77.5775 Neighbor list builds = 0 Dangerous builds = 0 48145.7324440932 LAMMPS calculation completed